lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccc(Cl)cc3)c(N)c2c(C)c1Cl
InChIKey: POBBNEXXMYBPIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 380.3, ALogP 4.73, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): Cc1nc2sc(C(=O)NCc3nccs3)c(N)c2c(C)c1Cl
InChIKey: SOYOZXYAFZCPNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.87, ALogP 3.54, HBA 6, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccc(C(F)(F)F)cc3)c(N)c2c(C)c1Cl
InChIKey: REDRCGPSFXIFOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.85, ALogP 5.1, HBA 4, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccccc3N(C)C)c(N)c2c(C)c1Cl
InChIKey: DXJGMJHFQFOCEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.92, ALogP 4.14, HBA 5, HBD 2, PSA 71.25, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2N)cc1
InChIKey: CJRUILKGAAWIQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.85, ALogP 4.41, HBA 5, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2N)cc1
InChIKey: CPKLMCSBKMBWGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 375.88, ALogP 4.8, HBA 5, HBD 2, PSA 77.24, QED 0.69
Compound (SMILES): Cc1nc2sc(C(=O)NC3CCOC3)c(N)c2c(C)c1Cl
InChIKey: PEZABYICBULKQF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 325.82, ALogP 2.67, HBA 5, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1nc2sc(C(=O)NC3COC3)c(N)c2c(C)c1Cl
InChIKey: UNGREJGEDNOOMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.79, ALogP 2.28, HBA 5, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1nc2sc(C(=O)NC(C)C)c(N)c2c(C)c1Cl
InChIKey: RLGMNSRRTQWJIR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 297.81, ALogP 3.29, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC(C)OC(=O)N1CCC(n2cc(CNc3ccc(S(C)(=O)=O)cc3F)cn2)CC1
InChIKey: XJVPRZSPEQOTEH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 438.53, ALogP 3.22, HBA 7, HBD 1, PSA 93.53, QED 0.74
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1NCc1cnn(C2CCN(C(=O)OC(C)C)CC2)c1
InChIKey: QUWCIKHGEJGREN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 2.78, HBA 8, HBD 1, PSA 106.42, QED 0.74
Compound (SMILES): CC(C)COC(=O)N1CCC(n2cc(CNc3ccc(S(C)(=O)=O)cc3F)cn2)CC1
InChIKey: RMSLKDKIRXQRMO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.55, ALogP 3.47, HBA 7, HBD 1, PSA 93.53, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(NCc2cnn(C3CCN(C(=O)OC4CCC4)CC3)c2)c(F)c1
InChIKey: VIPPGNDMWVWXRM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 450.54, ALogP 3.36, HBA 7, HBD 1, PSA 93.53, QED 0.73
Compound (SMILES): CCc1cnc(OC(=O)N2CCC(n3cc(CNc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)nc1
InChIKey: UIGMXUHDQDBMNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 502.57, ALogP 3.23, HBA 9, HBD 1, PSA 119.31, QED 0.52
Compound (SMILES): CC(C)OC(=O)N1CCC(n2cc3c(n2)CN(c2ccc(S(C)(=O)=O)cc2F)C3)CC1
InChIKey: SGGZIUPJAKDCPG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.54, ALogP 3.13, HBA 7, HBD 0, PSA 84.74, QED 0.71
Compound (SMILES): CC(C)OC(=O)N1CCC(N2Cc3cn(-c4ccc(S(C)(=O)=O)cc4F)nc3C2)CC1
InChIKey: WLQYPSIUOUDCRJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.54, ALogP 2.74, HBA 7, HBD 0, PSA 84.74, QED 0.71
Compound (SMILES): CCc1cnc(N2CCC(N3Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1.Cl
InChIKey: HLPMGSRTJMFCMO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 470.57, ALogP 2.75, HBA 8, HBD 0, PSA 84.22, QED 0.57
Compound (SMILES): CCc1cnc(N2CCC([N+]3([O-])Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1
InChIKey: IYEPUSFSTPCBDL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing CRE beta-lactamase assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.57, ALogP 2.76, HBA 8, HBD 0, PSA 104.04, QED 0.4
Compound (SMILES): CC(C)=CCC[C@@](O)(CO)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: ARYNZYKWUXIZOG-AYHBXSNGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.41
Compound (SMILES): C/C(=C/CCC(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: CZMPRYZUTNMZPT-VMYOESOOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C=C(C)CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: OKPIBBOLEJSSTE-HKUCOEKDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.41
Compound (SMILES): C=C(C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: CZGYKNXFDCANHD-YKJFMZFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.74, ALogP 5.47, HBA 4, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1
InChIKey: UVWSKJGMKBMOEV-OVFYZRPFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 472.71, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CC(C)=C[C@H]1C[C@@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1
InChIKey: UVWSKJGMKBMOEV-NYBHINJWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.71, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H](C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: PTSOMORPIOAPGG-CSNGNCMSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 362.55, ALogP 5.12, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CC(C)(O)C[C@H]1C=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1
InChIKey: QDAUOBHGLHSXJU-CFJKEVLMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 472.71, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): CC(C)(O)C[C@@H]1C=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1
InChIKey: QDAUOBHGLHSXJU-FPXQAVPGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 472.71, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H](C5=C[C@H](CC(C)(C)O)OC5=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZLAWDYMKBWCNPW-PDBGKUALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 514.75, ALogP 6.62, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): C[Si](C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QXIQBDCQUFEYPC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.37
Compound (SMILES): COc1cc(C(O)c2c(-c3cc[nH]c3)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: YIDKQFGMXKRFAQ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.43, ALogP 4.27, HBA 4, HBD 3, PSA 79.5, QED 0.47
Compound (SMILES): COc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: KTTHUXOEXYKHFJ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.59, ALogP 5.49, HBA 6, HBD 1, PSA 82.55, QED 0.3
Compound (SMILES): CN(C)C1(C)C(=O)N(Cc2ccc(-c3cnn(C)c3)cc2)c2ccccc21
InChIKey: ANNXYPIRHNJRME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.41, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(C)(O)c4ccccc43)c(F)c2)cn1
InChIKey: SZRALRWWDXSXJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 2.98, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(O)(CF)c4ccccc43)c(F)c2)cn1
InChIKey: GSNNQQBRBAXDSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.37, ALogP 2.93, HBA 4, HBD 1, PSA 58.36, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIKey: QIXIXNQUZZMYMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.35, ALogP 3.52, HBA 4, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): CCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIKey: CTCPWCSJPUAEEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.38, ALogP 4.01, HBA 4, HBD 1, PSA 58.36, QED 0.65
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(F)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIKey: WEYBRWSSNNKILJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.34, ALogP 4.5, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(Cl)c2)cn1
InChIKey: NRRVIEYYXWNYOP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.81, ALogP 4.04, HBA 4, HBD 1, PSA 58.36, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2)cn1
InChIKey: QWNDWUZCYJENRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.36, ALogP 3.38, HBA 4, HBD 1, PSA 58.36, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)CCc4ccccc43)c(F)c2)cn1
InChIKey: MPCPECLKVIQFTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 335.38, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(Cn3c(=O)ccc4ccccc43)c(F)c2)cn1
InChIKey: RKXLMQXEUZYUGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.59, HBA 4, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)COc4ccccc43)c(F)c2)cn1
InChIKey: AQPGFFGNLJLJCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 337.35, ALogP 3.15, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)OCc4ccccc43)c(F)c2)cn1
InChIKey: NDAOHLXJFMJNMY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.88, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)NCc4ccccc43)c(F)c2)cn1
InChIKey: YOLBEDDYKRQPLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 3.46, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)CSc4ccccc43)c(F)c2)cn1
InChIKey: ZVMLRXZTDJMNBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 353.42, ALogP 3.87, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C[S+]([O-])c4ccccc43)c(F)c2)cn1
InChIKey: BQMFYJPSTWAHDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 2.88, HBA 4, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)CS(=O)(=O)c4ccccc43)c(F)c2)cn1
InChIKey: REYSOWUFKQTUCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 2.55, HBA 5, HBD 0, PSA 72.27, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(CN3c4ccccc4CS3(=O)=O)c(F)c2)cn1
InChIKey: JAIOVDIFMXXHHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 3.08, HBA 4, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)Cc4ccccc43)c(F)c2)cn1
InChIKey: AWGNMEAIKYCZDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.36, ALogP 3.32, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC1C(=O)N(Cc2ccc(-c3cnn(C)c3)cc2F)c2ccccc21
InChIKey: KNHQQAUXYVUKEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.38, ALogP 3.88, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(N)c4ccccc43)c(F)c2)cn1
InChIKey: JNEFKZLJQABSCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.37, ALogP 2.77, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(C)(N)c4ccccc43)c(F)c2)cn1
InChIKey: HNLZRNCTZZQAHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.95, HBA 4, HBD 1, PSA 64.15, QED 0.79
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1coc2cc(Oc3nc4cccnc4s3)ccc12
InChIKey: MCQDKCRFPCIJBM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): c1ccc2sc(Oc3ccc4oc(CN5CCCCC5)cc4c3)nc2c1
InChIKey: JHJJCVVKKWGKRN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 364.47, ALogP 5.82, HBA 5, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): c1ccc2sc(Oc3ccc4cc(CN5CCCCC5)oc4c3)nc2c1
InChIKey: QPQWRRGUTIAUBL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.47, ALogP 5.82, HBA 5, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): c1ccc2sc(Oc3ccc4c(CN5CCCCC5)coc4c3)nc2c1
InChIKey: XAILZKMAGMYSMC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.47, ALogP 5.82, HBA 5, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): c1cnc2nc(Oc3ccc4oc(CN5CCCCC5)cc4c3)sc2c1
InChIKey: YZXLYQYOUGYJAP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.46, ALogP 5.22, HBA 6, HBD 0, PSA 51.39, QED 0.5
Compound (SMILES): c1cnc2nc(Oc3ccc4cc(CN5CCCCC5)oc4c3)sc2c1
InChIKey: SHQARKWHJUQQBE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.46, ALogP 5.22, HBA 6, HBD 0, PSA 51.39, QED 0.5
Compound (SMILES): c1cnc2nc(Oc3ccc4c(CN5CCCCC5)coc4c3)sc2c1
InChIKey: JIUIVSNALYIYDF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.46, ALogP 5.22, HBA 6, HBD 0, PSA 51.39, QED 0.5
Compound (SMILES): c1ccc2sc(Oc3ccc4c(CN5CCOCC5)coc4c3)nc2c1
InChIKey: NHQCIXXCPKITFT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.44, ALogP 4.67, HBA 6, HBD 0, PSA 47.73, QED 0.53
Compound (SMILES): c1cnc2nc(Oc3ccc4c(CN5CCOCC5)coc4c3)sc2c1
InChIKey: VYTSLRHFZVVVTL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.43, ALogP 4.06, HBA 7, HBD 0, PSA 60.62, QED 0.54
Compound (SMILES): O=C(O)C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
InChIKey: PBFXIFNZNWKWMV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.48, ALogP 5.13, HBA 6, HBD 1, PSA 75.8, QED 0.49
Compound (SMILES): O=C(O)C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIKey: QLODKRVWQXTRHR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.47, ALogP 4.53, HBA 7, HBD 1, PSA 88.69, QED 0.52
Compound (SMILES): CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
InChIKey: RDDQQKHXDCUMRC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.52, ALogP 4.94, HBA 6, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIKey: RTUNCRWULFXKRD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.51, ALogP 4.33, HBA 7, HBD 1, PSA 80.49, QED 0.52
Compound (SMILES): O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
InChIKey: QBEVTSZSJWVEJZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.56, ALogP 5.42, HBA 6, HBD 0, PSA 58.81, QED 0.41
Compound (SMILES): O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIKey: CNUWMYXCQATFJB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as decrease in LTB4 production
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.55, ALogP 4.82, HBA 7, HBD 0, PSA 71.7, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1coc2cc(Oc3nc4ccccc4s3)ccc12
InChIKey: ZGEXFOWVDRWKQA-REPLKXPHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.56, ALogP 5.47, HBA 6, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
InChIKey: QNSUCIYUTKYXIP-BCDXTJNWSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 448.55, ALogP 4.86, HBA 7, HBD 1, PSA 80.49, QED 0.47
Compound (SMILES): CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(C)cc3)SC)sc2c1
InChIKey: FHYZYYQHULZQTN-XDHOZWIPSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.53, ALogP 5.5, HBA 6, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(Br)cc3)SC)sc2c1
InChIKey: CXNTXKJYIUACIM-WOJGMQOQSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 15870 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.4, ALogP 5.96, HBA 6, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CS/C(=C/C(=O)c1ccc(Br)cc1)Nc1nc2ccccc2s1
InChIKey: KSNBZPZTEISNGV-MHWRWJLKSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 405.34, ALogP 5.56, HBA 5, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): CCOc1ccc2nc(N/C(=C\C(=O)c3ccccc3)SC)sc2c1
InChIKey: BGCRPWUVQVAGMX-LDADJPATSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 370.5, ALogP 5.19, HBA 6, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): CS/C(=C/C(=O)c1ccc(Br)cc1)Nc1nc2cc(C)c(C)cc2s1
InChIKey: INKXVUCKXARFIC-VCHYOVAHSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 433.4, ALogP 6.17, HBA 5, HBD 1, PSA 41.99, QED 0.39
Compound (SMILES): CS/C(=C/C(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2s1
InChIKey: AZJOBSQFNYGKQD-MHWRWJLKSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 20330 nM (pChEMBL 4.690000057220459)
Descriptors: MW 360.89, ALogP 5.45, HBA 5, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(Cl)cc3)SC)sc2c1
InChIKey: YYYOUZXPDJOTFT-WOJGMQOQSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 17850 nM (pChEMBL 4.75)
Descriptors: MW 404.94, ALogP 5.85, HBA 6, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): CS/C(=C/C(=O)c1ccc(F)cc1)Nc1nc2ccccc2s1
InChIKey: PMUSOROGXHAQKG-MHWRWJLKSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 19850 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.44, ALogP 4.93, HBA 5, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(F)cc3)SC)sc2c1
InChIKey: OROQOIOMQUSZJD-WOJGMQOQSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 388.49, ALogP 5.33, HBA 6, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(OC)cc3)SC)sc2c1
InChIKey: ZSJMQXPECPJFAZ-XDHOZWIPSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 18630 nM (pChEMBL 4.730000019073486)
Descriptors: MW 400.53, ALogP 5.2, HBA 7, HBD 1, PSA 60.45, QED 0.41
Compound (SMILES): CS/C(=C/C(=O)c1ccc(C)cc1)Nc1nc2ccccc2s1
InChIKey: DJQLWVNVXRQDMO-GZTJUZNOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of pure alpha-glucosidase (unknown origin) assessed as para-nitrophenol release at 420 nm OD
Measurement: IC50 = 21050 nM (pChEMBL 4.679999828338623)
Descriptors: MW 340.47, ALogP 5.1, HBA 5, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O
InChIKey: ANXXDICEZCGHTO-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 644.66, ALogP -0.99, HBA 17, HBD 8, PSA 241.72, QED 0.11
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@H]1O
InChIKey: KPVDZDWKPRUGKK-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 612.66, ALogP -0.4, HBA 15, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)CC)c3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: GTFUIVFMMYKZKW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.01, ALogP 4.85, HBA 5, HBD 0, PSA 50.48, QED 0.5
Compound (SMILES): C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)CC)c3cc(Cl)ccc3Cl)CC2)c2ccccc21
InChIKey: DPGPXZCLSCXCQW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.46, ALogP 5.51, HBA 5, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)OCC)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: QHYUCFPCBINQBH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 517.46, ALogP 5.73, HBA 6, HBD 0, PSA 59.71, QED 0.4
Compound (SMILES): CCOC(=O)N(c1ccccc1)C1CCN(CCn2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: OQEVMUXLFSRYRW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.57, ALogP 4.27, HBA 6, HBD 0, PSA 59.71, QED 0.54
Compound (SMILES): CCNC(=O)[C@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC.Cl
InChIKey: JYKQGAHKWPWNLE-YLWJQFCESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at MLNR (unknown origin)
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 570.75, ALogP 3.33, HBA 6, HBD 4, PSA 124.76, QED 0.29
Compound (SMILES): COc1ccc(C(CN(C)C)[Si]2(O)CCCC2)cc1
InChIKey: NPHHKEQIFWZXEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK cells assessed as decrease in [3H]-noradrenaline reuptake after 10 mins by scintillation counting method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 279.46
Compound (SMILES): Cl.NC1CC[Si]2(CCCC2)CC1
InChIKey: UBVCIKNYSKXKPX-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus M2 channel V27A mutant after 2 mins by voltage clamp assay
Measurement: IC50 = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 169.34
Compound (SMILES): Cl.NC1CC[Si]2(CCCCC2)CC1
InChIKey: HITXLQUWFZRJAZ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus M2 channel V27A mutant after 2 mins by voltage clamp assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 183.37
Compound (SMILES): CCN(CC)c1ccc(C(=O)On2nnc3ccccc32)cc1
InChIKey: UMVUTRLLCXJRMI-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate by fluorometric assay
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.36, ALogP 2.55, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease incubated for 30 mins by FRET based assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1
InChIKey: AZSKMWDSWHSDHV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using (E-EDANS)RELNGGAPI(K-DABCYL)S EDANS as substrate by FRET assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.53, ALogP 5.1, HBA 4, HBD 1, PSA 75.44, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: WLZURSBQLFFPCE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 434.54, ALogP 4.67, HBA 5, HBD 1, PSA 88.33, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-JOCHJYFZSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3)n2)c1
InChIKey: WMZQATIJDWATFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 349.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: HRYWREMKZDRYFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.33, ALogP 5.57, HBA 5, HBD 1, PSA 73.34, QED 0.51
Compound (SMILES): CCOc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OCC)cc3)n2)cc1
InChIKey: FFDAMMNLPCELKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.44, ALogP 4.57, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): COc1ccc(/C=C/c2cc(NC(C)=O)nc(/C=C/c3ccc(OC)cc3)n2)cc1
InChIKey: VFWDDJPVIMPELI-LHQAKCHOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 513.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.47, ALogP 4.79, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3OC)n2)c1OC
InChIKey: KEKAMKGLDCNNBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-c2cc(NC(C)=O)nc(-c3cc(OC)ccc3OC)n2)c1
InChIKey: ZKUMHHBMXWILBS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: WPGRSZLFNFYSPR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 941.05, ALogP 4.89, HBA 12, HBD 4, PSA 216.1, QED 0.09
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: XLNFBXKUCFOQRQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 955.08, ALogP 5.28, HBA 12, HBD 4, PSA 216.1, QED 0.08
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: DRCOOMXUPYOBBW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 983.14, ALogP 6.06, HBA 12, HBD 4, PSA 216.1, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: BZTZPJQXNWROKR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1011.19
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: BUELAJMDFCPTAV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1039.24
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: FHCIUVTYGHWJQR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1123.41
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(C(=O)N4CCCN(C5(c6ccc(Oc7ccccc7)cc6)C(=O)NC(=O)NC5=O)CC4)cc3)CC2)C(=O)N1
InChIKey: UKASSNVNXOWYDK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 918.96, ALogP 4.09, HBA 12, HBD 4, PSA 216.1, QED 0.15
Compound (SMILES): CCCC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: VEDBWSBFHMUYOA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.52, ALogP 2.37, HBA 6, HBD 2, PSA 108.05, QED 0.64