lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@@H](N)C1
InChIKey: RSWXZPSJDXQRBT-OAHLLOKOSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 431.5, ALogP 2.41, HBA 9, HBD 4, PSA 136.4, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@H](N)C1
InChIKey: GRYREHYYNMWLNZ-INIZCTEOSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 445.53, ALogP 2.8, HBA 9, HBD 4, PSA 136.4, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@@H](N)C1
InChIKey: GRYREHYYNMWLNZ-MRXNPFEDSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.53, ALogP 2.8, HBA 9, HBD 4, PSA 136.4, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)C[C@@H](C)N
InChIKey: SOPLLSFJRIJCNO-CYBMUJFWSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 433.52, ALogP 2.66, HBA 9, HBD 4, PSA 136.4, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)C[C@H](C)N
InChIKey: SOPLLSFJRIJCNO-ZDUSSCGKSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 433.52, ALogP 2.66, HBA 9, HBD 4, PSA 136.4, QED 0.43
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCASXYXKIOSALC-IBYINHFXSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 577.85, ALogP 8.3, HBA 4, HBD 2, PSA 92.28, QED 0.15
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Oc1ccccc1
InChIKey: JFHWPQGVTQOIMA-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.19, ALogP 4.79, HBA 3, HBD 2, PSA 79.39, QED 0.39
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccccc4)cc3CC[C@@H]2CN(C)C)c1
InChIKey: AEZZBALZRVGGDH-BVAGGSTKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 4.72, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccccc4OC)cc3CC[C@@H]2CN(C)C)c1
InChIKey: AJNIPXNNPYMTDH-AMGIVPHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.73, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CC[C@H](CN(C)C)[C@@]3(O)c2cccc(OC)c2)c1
InChIKey: APNKUJULULAMPI-KCWPFWIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.73, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC[C@H](CN(C)C)[C@@]3(O)c2cccc(OC)c2)cc1
InChIKey: DNOVEZFEGKYJKE-KCWPFWIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.73, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3CC[C@@H]2CN(C)C)c1
InChIKey: RHNTWCVSJYQBTL-BVAGGSTKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 5.74, HBA 3, HBD 1, PSA 32.7, QED 0.53
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccc(Cl)cc4)cc3CC[C@@H]2CN(C)C)c1
InChIKey: OFRPLJSPOIYQPV-GJZUVCINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.97, ALogP 5.38, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccc(Cl)c(Cl)c4)cc3CC[C@@H]2CN(C)C)c1
InChIKey: RDWKNUQLAMHLAR-RLWLMLJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.41, ALogP 6.03, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccccc4C)cc3CC[C@@H]2CN(C)C)c1
InChIKey: PUVJJAODAKOSMB-KCWPFWIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 5.03, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: FUTHCEYZNQCBKA-RDGATRHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.5, ALogP 4.42, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CC[C@H](CN(C)C)[C@@]2(O)c1cccc(O)c1
InChIKey: HTAYRDXHIXFQRU-RLWLMLJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CC[C@H](CN(C)C)[C@@]3(O)c2cccc(O)c2)c1
InChIKey: GYSSGTZCIGFAQC-GJZUVCINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC[C@H](CN(C)C)[C@@]3(O)c2cccc(O)c2)cc1
InChIKey: REJVTFQRRKCLRS-GJZUVCINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCCC(F)(F)C4)CC3)c2c1C
InChIKey: DXLCOSOGJIEWET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.49, ALogP 3.78, HBA 5, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCOCC4)CC3)c2c1C
InChIKey: PDQRFOCHWKDANS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.48, ALogP 2.38, HBA 6, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCSCC4)CC3)c2c1C
InChIKey: NEXBYHXGJFLSRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 376.55, ALogP 3.1, HBA 6, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCCc5cc(S(C)(=O)=O)ccc54)CC3)c2c1C
InChIKey: MPTIJTPREBALRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 484.65, ALogP 3.91, HBA 7, HBD 0, PSA 83.47, QED 0.56
Compound (SMILES): Cc1ncc(OC2CCN(c3ncnc4sc(C)c(C)c34)CC2)cn1
InChIKey: OBENUNVRWUVWNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.47, ALogP 3.45, HBA 7, HBD 0, PSA 64.03, QED 0.72
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4sc(C)c(C)c34)CC2)cn1
InChIKey: JPYANMJNIDAFLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.48, ALogP 4.06, HBA 6, HBD 0, PSA 51.14, QED 0.71
Compound (SMILES): Cc1sc2ncnc(N3CCC(Oc4ccc(F)nc4)CC3)c2c1C
InChIKey: UOLHKUCYLIIZED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 358.44, ALogP 3.89, HBA 6, HBD 0, PSA 51.14, QED 0.67
Compound (SMILES): Cc1sc2ncnc(N3CCC(Oc4ccc(Cl)nc4)CC3)c2c1C
InChIKey: JBLGPWXVCCOBBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 374.9, ALogP 4.4, HBA 6, HBD 0, PSA 51.14, QED 0.64
Compound (SMILES): Cc1sc2ncnc(N3CCC(Oc4ccc5c(c4)CCO5)CC3)c2c1C
InChIKey: RIAMCTAIJWFTNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.5, ALogP 4.29, HBA 6, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): Cc1ccc2ncnc(N3CCC(Oc4ccc(C)nc4)CC3)c2c1
InChIKey: GAMKZRJKLNGZSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.42, ALogP 3.69, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cn1
InChIKey: SMYUEWYXIKCMEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.39, ALogP 3.52, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): Cc1ccc(OC2CCN(c3cc(C)nc4ccc(F)cc34)CC2)cn1
InChIKey: IGYCWWBAVUUIHA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.43, ALogP 4.43, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): Cc1ccc(OC2CCN(c3nc(C)nn4ccc(C)c34)CC2)cn1
InChIKey: SSWAOPDRKJRQLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.43, ALogP 3.1, HBA 6, HBD 0, PSA 55.55, QED 0.73
Compound (SMILES): CCCN(c1ccc(C)nc1)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIKey: AKFSSALXUGYCFR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.58, ALogP 4.9, HBA 6, HBD 0, PSA 45.15, QED 0.61
Compound (SMILES): CCCCN(c1ccc(C)nc1)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIKey: GDYYWPTWFXSJBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.6, ALogP 5.29, HBA 6, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(C)c(=O)c12
InChIKey: GDYRXSSTVQWEKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.74, ALogP 2.17, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(CC#N)c(=O)c12
InChIKey: MHRDQEBECFHPQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.75, ALogP 2.15, HBA 6, HBD 0, PSA 76.5, QED 0.69
Compound (SMILES): CCOC(=O)Cn1c(CCl)nc2c(c(C)nn2-c2ccccc2)c1=O
InChIKey: KFCZZFZHWRYZCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.8, ALogP 2.19, HBA 7, HBD 0, PSA 79.01, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(Cc3ccccc3)c(=O)c12
InChIKey: WCNLLNDBSXSPSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 364.84, ALogP 3.68, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: HBBIMUYGJVVTFT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.29, ALogP 1.56, HBA 5, HBD 1, PSA 72.8, QED 0.78
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: VEBNIPFYFNFOLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.32, ALogP 1.95, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CCCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: LPLPNEWLIAANFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 2.34, HBA 5, HBD 1, PSA 72.8, QED 0.73
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1C
InChIKey: HAMGHOACBOZHCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 1.57, HBA 6, HBD 0, PSA 61.94, QED 0.73
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N
InChIKey: DJHBGQBYQMJXOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.33, ALogP 1.56, HBA 7, HBD 0, PSA 85.73, QED 0.73
Compound (SMILES): CCOC(=O)Cn1c(COC)nc2c(c(C)nn2-c2ccccc2)c1=O
InChIKey: UTETXDQMQGLQQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 356.38, ALogP 1.6, HBA 8, HBD 0, PSA 88.24, QED 0.62
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: VPVLWONHOQDNJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.42, ALogP 3.09, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1C
InChIKey: VROMCDFNQWHRII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.35, ALogP 1.96, HBA 6, HBD 0, PSA 61.94, QED 0.74
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1N2
InChIKey: IXJKKMJYSLPUHD-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at N-terminal HA-tagged GPR4 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response element-driven transcriptional activity at pH 7.2 incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 5.49, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): c1ccc2c(c1)CCc1cc(Cn3cnc4ccccc43)ccc1N2
InChIKey: ITQWZIBFIONIHT-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at N-terminal HA-tagged GPR4 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response element-driven transcriptional activity at pH 7.2 incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 4.93, HBA 3, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)Sc1ccccc1N2
InChIKey: NKAANKFUNNICAL-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at N-terminal HA-tagged GPR4 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response element-driven transcriptional activity at pH 7.2 incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.52, ALogP 5.87, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: GSKRJNPXCZQTHS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.35, ALogP 3.79, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccc(OC)cc3)CC2)cc1.Cl
InChIKey: JBDPITDIPXTLDQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccccc3Cl)CC2)cc1.Cl
InChIKey: NOEGATWTDSFHQF-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.93, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccc(F)cc3)CC2)cc1.Cl
InChIKey: VKPJVISJJGPSMU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.47, ALogP 4.72, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccccc1CCN1CCC(Cc2ccccc2)CC1.Cl
InChIKey: KLKRXXWFLVUTRM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cccc(CCN2CCC(Cc3ccccc3)CC2)c1.Cl
InChIKey: WGSYMRXITZUKIK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1OC.Cl
InChIKey: BCGDCZGPPPEFGM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.48, ALogP 4.2, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): COc1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: VXORYWJGVQFTRD-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1ccccc1
InChIKey: FIRPVHUFZYAWHG-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.22, ALogP 4.93, HBA 3, HBD 2, PSA 79.39, QED 0.48
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCCc1ccccc1
InChIKey: GYBFHDOZJXQFNK-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.25, ALogP 4.97, HBA 3, HBD 2, PSA 79.39, QED 0.45
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCCCc1ccccc1
InChIKey: MJDNTVNNTQPWHL-CMDGGOBGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.28, ALogP 5.36, HBA 3, HBD 2, PSA 79.39, QED 0.31
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCCCCc1ccccc1
InChIKey: VGWGLUANXTUFPH-MDZDMXLPSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.3, ALogP 5.75, HBA 3, HBD 2, PSA 79.39, QED 0.27
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OC1CCCCC1
InChIKey: YRNUSFIZIZGGOR-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.24, ALogP 5.06, HBA 3, HBD 2, PSA 79.39, QED 0.57
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCC1CCCCC1
InChIKey: BDPPRLOWCQYONG-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.27, ALogP 5.31, HBA 3, HBD 2, PSA 79.39, QED 0.53
Compound (SMILES): CCCCCOC(=O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: AGDQVJZTCVKLOH-AATRIKPKSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.23, ALogP 4.92, HBA 3, HBD 2, PSA 79.39, QED 0.41
Compound (SMILES): CC(C)CCCOC(=O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: BIAMWIJIRVZOIU-AATRIKPKSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.26, ALogP 5.17, HBA 3, HBD 2, PSA 79.39, QED 0.39
Compound (SMILES): N#CCCCCOC(=O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: XNBLQIKDMMXWCL-SNAWJCMRSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.22, ALogP 4.42, HBA 4, HBD 2, PSA 103.18, QED 0.42
Compound (SMILES): O.O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: BNGZNZUNROGDHT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.51, ALogP 4.63, HBA 7, HBD 2, PSA 123, QED 0.29
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: NJFATHWGHKUXIF-CCQVQAEASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.96, ALogP 6.99, HBA 4, HBD 2, PSA 92.28, QED 0.18
Compound (SMILES): O=C(/C=C/c1c[nH]c2cc(Cl)cc(Cl)c12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: HFXNFYJSMCRIAG-BFFNUNQPSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 533.84, ALogP 8.6, HBA 3, HBD 1, PSA 54.98, QED 0.18
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: JMUFNCJAXSBRSD-IBYINHFXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.84, ALogP 8.2, HBA 3, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: IDMBBLNHFYTANN-CCQVQAEASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.95, ALogP 6.89, HBA 3, HBD 3, PSA 95.08, QED 0.22
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(=O)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: YXPVUOHHIXWUJL-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.91, ALogP 6.49, HBA 3, HBD 3, PSA 95.08, QED 0.28
Compound (SMILES): O=C(CCc1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCODOAJGJJPFLY-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 495.97, ALogP 6.81, HBA 3, HBD 3, PSA 95.08, QED 0.23
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cccc(Cl)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: MWXMAJKVAJYUSQ-GYZZCKOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 528.4, ALogP 7.54, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2ccc(Cl)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: NNGUADDTNRXMDU-VFBBEJETSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.4, ALogP 7.54, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)ccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: WCTYCLNQJSPOCO-IUZWSJCJSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 528.4, ALogP 7.54, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2c(Cl)cccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: CNLJNJBKOVXRBN-GYZZCKOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.4, ALogP 7.54, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2ccc(F)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: SKYIYJVEAPMJBU-VFBBEJETSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 511.94, ALogP 7.03, HBA 3, HBD 3, PSA 95.08, QED 0.21
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(F)cc(F)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: ZIRKQJSGWMYLAN-IBYINHFXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 529.93, ALogP 7.17, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(/C=C/C(=O)Nc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)c2c1
InChIKey: NJVMCVNHNUOPCA-BNCZNCEZSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.98, ALogP 6.9, HBA 4, HBD 3, PSA 104.31, QED 0.2
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: PIJYPXHMYZYQKC-RDGATRHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 5.44, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccc(Cl)cc3)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: KEJWDXYLHKEEOY-BWKNWUBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.07, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccc(Cl)c(Cl)c3)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: SREZRCJOAJKFNF-NLFFAJNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.39, ALogP 5.73, HBA 3, HBD 2, PSA 43.7, QED 0.54
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)CC[C@H](CN(C)C)[C@@]2(O)c1cccc(O)c1
InChIKey: LLGIDGFELHHCJD-GJZUVCINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 387.52, ALogP 4.73, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: OLQQTKIYHCRMPQ-NLFFAJNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.49, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3Cl)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: OXJXBBSJYVUZFL-NLFFAJNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 407.94, ALogP 5.07, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3C(F)(F)F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: CPYFFHNQEQJLOD-NLFFAJNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.49, ALogP 5.44, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3OC(F)(F)F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: KJXARCLVFDMEMR-NLFFAJNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 5.32, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CCC(CN(C)C)C2(O)c1cccc(O)c1
InChIKey: HTAYRDXHIXFQRU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): Cc1nc2cccc3c2nc1NC/C=C/C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: SMKDKOFQQMLFPP-JDGPPOGSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 3.13, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): CCC1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc21
InChIKey: NDRSYOCGAFKVCC-BCGBWABPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 794.95, ALogP 7.2, HBA 9, HBD 4, PSA 183.87, QED 0.12
Compound (SMILES): O=C(Nc1ccn(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c(=O)c1)c1cscn1
InChIKey: NFSZBJLXSQDMMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.43, ALogP 3.81, HBA 7, HBD 1, PSA 81.81, QED 0.51
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1)n1cnc(-n2ccc(NC(=O)c3cscn3)cc2=O)c1
InChIKey: TUCJNZYZDMDZBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.45, ALogP 4.37, HBA 7, HBD 1, PSA 81.81, QED 0.48
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: KNZCGSFVJLIXLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.45, ALogP 4.44, HBA 6, HBD 2, PSA 92.67, QED 0.46
Compound (SMILES): O=C(Nc1ccn(-c2c[nH]c(C(O)c3cccc(C(F)(F)F)c3)n2)c(=O)c1)c1cscn1
InChIKey: VIHIYVFDUYINIZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.43, ALogP 3.37, HBA 7, HBD 3, PSA 112.9, QED 0.42
Compound (SMILES): CC(O)(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: GRXACSZEXPOWKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.45, ALogP 3.54, HBA 7, HBD 3, PSA 112.9, QED 0.41
Compound (SMILES): Cc1cccc(C(C)(O)c2nc(-n3ccc(NC(=O)c4cscn4)cc3=O)c[nH]2)c1
InChIKey: FSQCSEDCASSWNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.48, ALogP 2.83, HBA 7, HBD 3, PSA 112.9, QED 0.46
Compound (SMILES): Cc1ccc(C(C)(O)c2nc(-n3ccc(NC(=O)c4cscn4)cc3=O)c[nH]2)cc1
InChIKey: CDTWMSVGAOICNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.48, ALogP 2.83, HBA 7, HBD 3, PSA 112.9, QED 0.46
Compound (SMILES): CC(C)CC(O)(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: VEYOCGAKDPCFHN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.53, ALogP 4.57, HBA 7, HBD 3, PSA 112.9, QED 0.33
Compound (SMILES): CC(C)OC(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: CRTDQIANPFWARB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.51, ALogP 4.8, HBA 7, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): COc1ccc2c(/C=C/C(=O)Nc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)c(C(=O)O)[nH]c2c1
InChIKey: LXONEYAEDYHLJT-ZRKUIFQGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.98, ALogP 6.9, HBA 4, HBD 3, PSA 104.31, QED 0.2
Compound (SMILES): COc1cccc2c(/C=C/C(=O)Nc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)c(C(=O)O)[nH]c12
InChIKey: BCDSYHCOCSCCQZ-CCQVQAEASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 523.98, ALogP 6.9, HBA 4, HBD 3, PSA 104.31, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting method
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1533.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: AKZKEHWDJTYTMT-YTTRRXPYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1681.03
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N(C)C)nc4)s3)n[nH]c21
InChIKey: FTAUDSQNIOMSIZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.48, ALogP 3.39, HBA 7, HBD 1, PSA 79.7, QED 0.57