lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)sc23)cc(C(C)C)cc1C(C)C
InChIKey: ROMUEEKDVNXHBX-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCc1ccccn1
InChIKey: SKXIODLCUDAQPH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 472.59, ALogP 2.32, HBA 4, HBD 5, PSA 132.99, QED 0.16
Compound (SMILES): COCOC1=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CCC1=O
InChIKey: YFEAKLGYPVTOND-LDBSQGNDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.47, ALogP 4.04, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): CC(C)CC(NC(CCNC(=O)CNC(=O)OCc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: WGOSJPPRWVTLNC-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 570.64, ALogP 1.69, HBA 7, HBD 6, PSA 183.16, QED 0.16
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: TYXLHQSDADSIAB-DJNXLDHESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.64, ALogP -2.2, HBA 7, HBD 9, PSA 245.24, QED 0.05
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccccc2[C@H]1C
InChIKey: BSFUDLSQCLQWQE-PBHICJAKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.41, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccccc2[C@@H]1C
InChIKey: BSFUDLSQCLQWQE-WMLDXEAASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 245.41, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@H]1C
InChIKey: KCQJHHZOOWJYBY-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 393.47, ALogP 4.46, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIKey: JUDHDJYBLZMRCV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 472.54, ALogP 4.91, HBA 7, HBD 0, PSA 71.81, QED 0.22
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: BRUVNPAWSIQMDY-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 442.5, ALogP 7.48, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): Nc1nc(O)c2[nH]c(N)c(Cc3ccco3)c2n1
InChIKey: CTDMAIGDJQOLRG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for the inhibitory activity against purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 245.24, ALogP 1.01, HBA 6, HBD 4, PSA 126.98, QED 0.53
Compound (SMILES): CCCCCCP(=O)(O)CC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: WJSIFYRATWZJQR-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.59, ALogP 4.45, HBA 3, HBD 4, PSA 111.29, QED 0.24
Compound (SMILES): CSCSC1=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CCC1=O
InChIKey: AQKHVEBHRTWEDJ-LDBSQGNDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.6, ALogP 5.47, HBA 4, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: YOAFXXUEQDFMOT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 272.28, ALogP 0.01, HBA 4, HBD 3, PSA 112.57, QED 0.7
Compound (SMILES): CCCN(C(C)C)[C@@H]1CCc2cccc(OC)c2[C@@H]1C
InChIKey: TUOJMXQKHHHIMU-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 275.44, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NC(C=O)CCCN=C(N)N
InChIKey: QPQSHPSULBHAHP-BCXZNTRWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 611.75, ALogP 0.55, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@@H]1C
InChIKey: KCQJHHZOOWJYBY-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 393.47, ALogP 4.46, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): COc1cnc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2n1
InChIKey: YUQDZLKVSOMLTN-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 479.56, ALogP 2.37, HBA 9, HBD 1, PSA 102.34, QED 0.47
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: POACZKAOFZANQC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 508.66, ALogP 6.21, HBA 7, HBD 0, PSA 71.81, QED 0.15
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: LSWFHLLLERACMP-HBSLEZBNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1000.11
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NCc2ccccc2)cc1
InChIKey: JMLOZBITCCBZRH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.37, ALogP 1.66, HBA 4, HBD 3, PSA 95.5, QED 0.72
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2
InChIKey: YWMQJPWBNVVTRC-FZMZJTMJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)CC(NC(CCc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: YUTFDOKLZTWOIW-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.54, ALogP 2.89, HBA 4, HBD 4, PSA 115.73, QED 0.38
Compound (SMILES): N=C(N)NCCCC(NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: WIQWZMXJFYDPOU-HMTLIYDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 641.69, ALogP -0.25, HBA 9, HBD 9, PSA 295.07, QED 0.03
Compound (SMILES): Cc1ccc(NC(=N)N)cc1
InChIKey: PKQYVFHRKFDVCH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 149.2, ALogP 1.3, HBA 1, HBD 3, PSA 61.9, QED 0.42
Compound (SMILES): Cc1nc(O)c2cc(CN(CCO)c3cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: VIWVDLMJXRITSZ-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.51, ALogP 1.15, HBA 10, HBD 5, PSA 186.07, QED 0.26
Compound (SMILES): Cc1nc(O)c2cc(CN(CCF)c3cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: XDMPWFIRJMHUKW-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 491.5, ALogP 2.12, HBA 9, HBD 4, PSA 165.84, QED 0.31
Compound (SMILES): CCC(C)N(CC1CC1)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCc4ccc(Cl)cc4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@]2(C)OC)[C@@H]1O
InChIKey: QJFIHIWKNRXYSU-KNPUDJCRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 993.72, ALogP 7.75, HBA 14, HBD 2, PSA 171.99, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: DNIWCJBUTSJBTP-NUMJTTQSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 979.69, ALogP 7.51, HBA 14, HBD 2, PSA 171.99, QED 0.2
Compound (SMILES): O=C(N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)OCc1cccnc1)C(=O)O)OCc1ccccc1
InChIKey: JXTHEDOCVZQXKB-VWNXMTODSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.54, ALogP 3.24, HBA 7, HBD 2, PSA 135.13, QED 0.39
Compound (SMILES): CC(C)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: GRSKERDPZVDLPE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.32, ALogP 3.07, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: TZWQPWGUQCSKDW-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 457.44, ALogP 0.52, HBA 7, HBD 5, PSA 179.77, QED 0.15
Compound (SMILES): CS(=O)(=O)CCCN1C(=O)c2ccccc2C(CC(=O)c2ccccc2)C1=O
InChIKey: VNYZAGJCFWQSQK-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for the inhibitory activity against HRV-14 (human rhinovirus) Protease 3C
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.47, ALogP 2.46, HBA 5, HBD 0, PSA 88.59, QED 0.53
Compound (SMILES): CS(=O)(=O)CCN1C(=O)c2ccccc2C(CC(=O)c2ccccc2)C1=O
InChIKey: DCQSNQVLDCGJBS-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for the inhibitory activity against HRV-14 (human rhinovirus) Protease 3C
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.44, ALogP 2.07, HBA 5, HBD 0, PSA 88.59, QED 0.56
Compound (SMILES): CCOC(=O)CCN1C(=O)c2ccccc2C(CC(=O)c2ccccc2)C1=O
InChIKey: PRSIOCSNDOJBTM-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for the inhibitory activity against HRV-14 (human rhinovirus) Protease 3C
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 379.41, ALogP 2.98, HBA 5, HBD 0, PSA 80.75, QED 0.42
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-NNXRNCACSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibition of squalene synthase in rat liver.
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CCCN(C(C)C)[C@H]1CCc2cccc(O)c2[C@H]1C
InChIKey: QGAQMNABIHSUAU-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCN(C(C)C)[C@@H]1CCc2cccc(O)c2[C@@H]1C
InChIKey: QGAQMNABIHSUAU-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=C(O)CC(=O)NC(CS)Cc1ccccc1
InChIKey: REPVVNYZORKKPQ-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): CSCSc1cc(Cc2cc(C)cc(C)c2)c(C(C)C)c(O)n1
InChIKey: AGRSTTVMWWVJEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.55, ALogP 5.53, HBA 4, HBD 1, PSA 33.12, QED 0.55
Compound (SMILES): O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIKey: YQHZABGPIPECSQ-UHFFFAOYSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 286.24, ALogP 1.07, HBA 6, HBD 4, PSA 115.06, QED 0.53
Compound (SMILES): COC(=O)c1[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc1-c1ccccc1
InChIKey: NDOOKPHRXLOQEK-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 458.56, ALogP 3.62, HBA 6, HBD 4, PSA 133.41, QED 0.23
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1ncc[nH]1
InChIKey: KJVHFBOUABDIQV-KDOFPFPSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.48, ALogP 2.85, HBA 4, HBD 5, PSA 122.9, QED 0.28
Compound (SMILES): Cc1cc(OCCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PZDQWFGROZEEBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.94, ALogP 3.24, HBA 5, HBD 2, PSA 117, QED 0.26
Compound (SMILES): Cc1cc(OCC2CCCN(C(=N)N)C2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: QKGIPJKYFKQJFD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: CYPTUCSRAKRHJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): C=CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: DQWAMBVPRVQIBH-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 485.52, ALogP 2.34, HBA 9, HBD 4, PSA 165.84, QED 0.3
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)C[C@@H]21
InChIKey: HEMYMELEKVSREK-SWLSCSKDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 483.98, ALogP 3.02, HBA 8, HBD 1, PSA 93.11, QED 0.48
Compound (SMILES): C[C@]12CCC(=O)C(SCF)=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: NJRKOHLHHUDPLF-YGHRKMAYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.5, ALogP 5.08, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCN(C(C)C)[C@H]1CCc2cccc(OC)c2[C@H]1C
InChIKey: TUOJMXQKHHHIMU-HOCLYGCPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.44, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: XNVUFMZAHXMTCP-OXJNMPFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 343.49, ALogP 4.44, HBA 4, HBD 3, PSA 52.49, QED 0.57
Compound (SMILES): CCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: HOPSYZDZFWQWGW-HNAYVOBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.47, ALogP 4.05, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): COc1ccccc1CC(=N)N1CC2C(=O)CSC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: AEGBWONMUPOGGH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on rat brain membranes.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.61, ALogP 5.02, HBA 4, HBD 1, PSA 53.39, QED 0.43
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC1CCCCC1
InChIKey: IODQQCZNYSEROJ-KBMXLJTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.47, ALogP 2.59, HBA 3, HBD 3, PSA 75.35, QED 0.57
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1cccc(CO)c1
InChIKey: XNEGTXKJUFNNJJ-QMMLZNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 392.58, ALogP 3.16, HBA 4, HBD 4, PSA 95.58, QED 0.39
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: YZOKWMYHTLQIDP-PXAZEXFGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.38, ALogP 4.63, HBA 4, HBD 4, PSA 107.11, QED 0.33
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1ncc[nH]1
InChIKey: TUXGRLPRNXNACO-OLZOCXBDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 324.43, ALogP 2.17, HBA 4, HBD 4, PSA 107.11, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(C(F)(F)F)cc1
InChIKey: IUNFWMWQNWQIFS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 203.17, ALogP 2.01, HBA 1, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC/C=N/NC(=O)CN(C)C
InChIKey: LFNDYSQYDULBNL-UWSDUSPXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Tested for inhibitory activity against porcine erythrocyte Mu-calpain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP -0.09, HBA 6, HBD 3, PSA 119.97, QED 0.36
Compound (SMILES): CC(C)C[C@@H](/C=N/N1CCOCC1)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: NGFKOMHSHVCOKM-BWJMPLKHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Tested for inhibitory activity against porcine erythrocyte Mu-calpain
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.58, ALogP 1.98, HBA 6, HBD 2, PSA 100.1, QED 0.52
Compound (SMILES): CC(C)C[C@@H](/C=N/NC(N)=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: YOUAPOFKXLDOBD-AHVSIXQMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Tested for inhibitory activity against porcine erythrocyte Mu-calpain
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 429.52, ALogP 1.31, HBA 5, HBD 4, PSA 142.75, QED 0.33
Compound (SMILES): CCCCCCCCCC[Si](C)(C)CCC(=O)NC(Cc1ccc(C)cc1)c1ccccc1
InChIKey: NBYATBIMYLFITE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.8
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: IVTVGDXNLFLDRM-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.5, ALogP 2.39, HBA 8, HBD 4, PSA 152.95, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)(CO)CN(CC(=O)NC(C)(C)C)CC1CCCCC1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: NXFHVWKUZJNVKW-SPGLQBQUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 704.96, ALogP 4.48, HBA 7, HBD 6, PSA 159.68, QED 0.11
Compound (SMILES): CCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: PAUUVJVIWWLQGB-YOEHRIQHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: LBZXCIYZKGQQCJ-BBRMVZONSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN(C)c1ccccc1CC(=O)N1C[C@@H]2C(=O)C[S+]([O-])C(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIKey: QAVVLQRKHCMCSI-PHMWWEFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on rat brain membranes.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 486.64, ALogP 3.64, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(-c3ccco3)c2[C@H]1C
InChIKey: KWDLVEVMEUOSDX-LPHOPBHVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 311.47, ALogP 5.49, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)OC
InChIKey: MULIVNLWGBITIW-APXYATBDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 571.8, ALogP 4.1, HBA 6, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)NCCc1nc2ccccc2[nH]1
InChIKey: BHGNIOZAEHGIME-BCVQVNOSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 700.97, ALogP 5.16, HBA 6, HBD 5, PSA 139.45, QED 0.15
Compound (SMILES): CN(CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1)[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C
InChIKey: AQSULLWEJRPAKF-XSCSUYHOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 697.96, ALogP 6.19, HBA 6, HBD 4, PSA 123.66, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: JNZJMAUXRXJFQE-TYCQRAKYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1361.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: DDMOCKJMEBSACV-BLVVELQRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1345.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: DDMOCKJMEBSACV-BCWKRUTLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1345.64
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)c1ccc(N(CCF)Cc2ccc3nc(CF)nc(O)c3c2)s1)C(=O)O
InChIKey: GOLAKUGCJQDMTM-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 508.5, ALogP 2.89, HBA 8, HBD 4, PSA 152.95, QED 0.29
Compound (SMILES): N=C(N)NCCCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2ccccc2C1
InChIKey: OIGFCGJPRIEMEC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 497.64, ALogP 3.62, HBA 3, HBD 4, PSA 111.31, QED 0.21
Compound (SMILES): CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: FDGUDBJYOFFZMI-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.51, ALogP 2.17, HBA 9, HBD 4, PSA 165.84, QED 0.34
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: XUGXBPUAQDHYCB-CQSZACIVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.48, ALogP 1.78, HBA 9, HBD 4, PSA 165.84, QED 0.37
Compound (SMILES): Cc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: GYRLGNMXIAYTEM-WFASDCNBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: SDSOUSANKZZJNT-YJBOKZPZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 329.47, ALogP 4.05, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N
InChIKey: SJBZPPPMQQKTTO-YVZMLIKISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 511.63, ALogP -1.34, HBA 7, HBD 6, PSA 233.61, QED 0.07
Compound (SMILES): COc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1OC
InChIKey: RMGYOKIILRFJTF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.57, ALogP 5.94, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): COc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: VGIXCIOZVKTAQT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.54, ALogP 5.93, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: DSXHSGQDLQTBSI-QUFQHBKWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1421.74
Compound (SMILES): Cc1nc(O)c2cc(CNc3cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: ZACSMGRZQZVJSZ-CYBMUJFWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.46, ALogP 1.76, HBA 9, HBD 5, PSA 174.63, QED 0.33
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)C1CCC2(CC1)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)N2
InChIKey: JSKHQUKDRMSLBZ-IRSAMUBJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 672.18, ALogP 1.31, HBA 9, HBD 6, PSA 225.3, QED 0.2
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)[C@H](C)C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: QPUZFEDUECTTAY-KYQKCZPYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 632.12, ALogP 0.38, HBA 9, HBD 6, PSA 225.3, QED 0.19
Compound (SMILES): S=C(NCN1CCOCC1)Nc1ccc(Br)cn1
InChIKey: KMXLUWWGAJLBKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.24, ALogP 1.42, HBA 4, HBD 2, PSA 49.42, QED 0.82
Compound (SMILES): Fc1cccc(CC/N=C(\S)Nc2ccc(Br)cn2)c1
InChIKey: OEBGVSGGLQGGNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.25, ALogP 3.92, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): Fc1ccc(CC/N=C(\S)Nc2ccc(Br)cn2)cc1
InChIKey: SDMLMNPOMWSLBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.25, ALogP 3.92, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N
InChIKey: SJBZPPPMQQKTTO-PCKAHOCUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 511.63, ALogP -1.34, HBA 7, HBD 6, PSA 233.61, QED 0.07
Compound (SMILES): CN(CC(=O)NC(C=O)CCCN=C(N)N)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: JCNLZVRNXSDYLN-ZVAWYAOSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.66, ALogP -2.28, HBA 7, HBD 6, PSA 241.45, QED 0.05
Compound (SMILES): CN(C)c1ccccc1CC(=O)N1C[C@H]2[C@@H](C1)C(c1ccccc1)(c1ccccc1)SC[C@@H]2O
InChIKey: YWNWTGILUQBCJO-WEWMWRJBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on rat brain membranes.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 472.65, ALogP 4.42, HBA 4, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)O
InChIKey: HGEVDUZPUUOAEB-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 470.5, ALogP 3.42, HBA 5, HBD 4, PSA 142.03, QED 0.32
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: MULXJTJXJFYDDH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.49, ALogP 2.31, HBA 6, HBD 4, PSA 152.69, QED 0.36
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: XUKKFKPOLYLIDT-LRHMITQJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 618.09, ALogP -0.01, HBA 9, HBD 6, PSA 225.3, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(CN(CC(=O)O)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O)NS2(=O)=O
InChIKey: XKRBKYUDGSBAJL-VSIHYXFCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 809.32, ALogP 2.07, HBA 11, HBD 7, PSA 263.63, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: LCSOXNKUFUMICN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.57, ALogP 5.88, HBA 2, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): COc1ccc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2n1
InChIKey: FAROOCKBXDFBLT-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 478.57, ALogP 2.98, HBA 8, HBD 1, PSA 89.45, QED 0.47
Compound (SMILES): COc1c(C)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: MZFYROVNJMBHPG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte elastase
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 252.27, ALogP 2.78, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)NP(=O)(O)O)C(=O)NCC(N)=O
InChIKey: BSFXXKHCUFPVSC-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 372.32, ALogP -1.61, HBA 4, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): CSCSc1cc(Cc2ccccc2)c(C(C)C)c(O)n1
InChIKey: CCFCAWLPLYLQBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 319.5, ALogP 4.91, HBA 4, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc(CO)cc1
InChIKey: YWRFOCHYMCADRA-QMMLZNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 392.58, ALogP 3.16, HBA 4, HBD 4, PSA 95.58, QED 0.39
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc(CO)c2ccccc12
InChIKey: MMGFQKAXPIEMEP-NGXZDTIWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.64, ALogP 4.31, HBA 4, HBD 4, PSA 95.58, QED 0.35
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(CC)(CC)CCc1cccc2ccccc12
InChIKey: MGXUXOGAYOIDAY-NYMACZPPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 440.67, ALogP 5.6, HBA 3, HBD 3, PSA 75.35, QED 0.33
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCCc1cccc2ccccc12
InChIKey: HVUPTNLDQMEZKK-YNJKOYDBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 426.65, ALogP 5.21, HBA 3, HBD 3, PSA 75.35, QED 0.38
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(-c3ccco3)c2[C@@H]1C
InChIKey: KWDLVEVMEUOSDX-VQIMIIECSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 311.47, ALogP 5.49, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12
InChIKey: ZSSVHWRQXAVPBV-JYJNAYRXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible Inhibition constants against IL-1 beta converting enzyme (ICE)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.44, ALogP -0.53, HBA 6, HBD 3, PSA 153.19, QED 0.48
Compound (SMILES): Cc1cccc(-c2cc3c(s2)CN[C@H]2CCc4cc(O)c(O)cc4[C@H]32)c1
InChIKey: GKLDXZHGPYSMOV-HTAPYJJXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 363.48, ALogP 4.68, HBA 4, HBD 3, PSA 52.49, QED 0.55
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)cccc2s1
InChIKey: INBOQKPWAJGLHM-FOWTUZBSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.62, ALogP 7.96, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cncnc54)c3=O)C[C@@H]21
InChIKey: WWSGGSPLXKFAEN-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: QKDNLRGBNFAHAZ-QGZVFWFLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 482.52, ALogP 2.39, HBA 8, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CCCCCCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: RZFKRQYRACLCPU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte elastase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.4, ALogP 4.3, HBA 4, HBD 1, PSA 63.6, QED 0.68