lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: QIYABHDIJFHOEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.27, ALogP 5.78, HBA 5, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncc(OC(F)(F)F)cc4c3)n2)c(Cl)c1
InChIKey: HBTYATWGNXKNSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.82, ALogP 6.02, HBA 6, HBD 1, PSA 73.07, QED 0.27
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: UBHDNCMVRICFAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.83, ALogP 5.12, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: ABVSYWGFUNXYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 468.47, ALogP 2.77, HBA 6, HBD 4, PSA 136.96, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: DKJVMTDWMHMIDC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.47, ALogP 2.77, HBA 6, HBD 4, PSA 136.96, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)c(Cl)c3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: LFNWLAPCMNMILF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 502.91, ALogP 3.42, HBA 6, HBD 4, PSA 136.96, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3Cl)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: PNKGHZHTFNVNJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 533.39, ALogP 3.98, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: PGQPSPSQMSIFKS-XGQKBEPLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 463.55, ALogP 2.65, HBA 6, HBD 3, PSA 112.93, QED 0.59
Compound (SMILES): CCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: UMKDQHBGTUYJCV-SOMXGXJRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 477.57, ALogP 3.04, HBA 6, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CCCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: RNTNTIYBIMXUFF-SUYDQAKGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.6, ALogP 3.43, HBA 6, HBD 3, PSA 112.93, QED 0.49
Compound (SMILES): CCCCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: PXEYRAVUWVPDKI-DGAWKMIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 505.63, ALogP 3.82, HBA 6, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccccc2)CC1CN1CCCC1
InChIKey: KZHRZTVHTLFULO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.51, ALogP 2.41, HBA 6, HBD 0, PSA 61.93, QED 0.63
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1CN1CCCC1
InChIKey: YOOCPUSFCXBQHY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.58, ALogP 1.59, HBA 7, HBD 0, PSA 96.07, QED 0.53
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccccc2)CC1CN1CCCC1
InChIKey: SMFLJLXMNCFDOQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.02, ALogP 2.25, HBA 7, HBD 0, PSA 96.07, QED 0.5
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)c1
InChIKey: UEUUMCKDBZXZNF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 544.03, ALogP 2.12, HBA 8, HBD 0, PSA 119.86, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: NIAFANJGTBOICW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.59, ALogP 4.17, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DGHDLKSOHGUYKO-NFBKMPQASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 575.47, ALogP 4, HBA 6, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): O/N=C1\CCc2cc(-c3cn([C@H]4CCC[C@H]4O)nc3-c3ccncc3)ccc21
InChIKey: STYRMQOOVKCOCM-CSPMQSEGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 374.44, ALogP 3.82, HBA 6, HBD 2, PSA 83.53, QED 0.54
Compound (SMILES): O/N=C1\CCc2cc(-c3cn([C@H]4CCC[C@@H]4O)nc3-c3ccncc3)ccc21
InChIKey: STYRMQOOVKCOCM-XNGVZFRJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 374.44, ALogP 3.82, HBA 6, HBD 2, PSA 83.53, QED 0.54
Compound (SMILES): O/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21
InChIKey: JIGTUWSTWHIQQU-LFADMSOISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 388.47, ALogP 4.21, HBA 6, HBD 2, PSA 83.53, QED 0.52
Compound (SMILES): O/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@@H](O)C4)nc3-c3ccncc3)ccc21
InChIKey: JIGTUWSTWHIQQU-YGEBODMQSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 388.47, ALogP 4.21, HBA 6, HBD 2, PSA 83.53, QED 0.52
Compound (SMILES): COCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: VUXHDBFZTVRSRN-FCDQGJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 348.41, ALogP 3.38, HBA 6, HBD 1, PSA 72.53, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21
InChIKey: LXZCMVGUABCQHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 471.44, ALogP 5.65, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Sc3ccccc3)ccc21
InChIKey: XHWXDADDJIFVDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 500.71, ALogP 7.04, HBA 4, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(OC)ccc(OC)c21
InChIKey: KJMASEJYNQFVRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.6, ALogP 4.91, HBA 5, HBD 1, PSA 69.56, QED 0.58
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(OC)ccc(OC)c21
InChIKey: XBOQELXARBRXEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.9, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): CN(CCCc1nc(-c2ccc(F)cc2Cl)no1)c1ccc2ncc(Cl)cc2c1
InChIKey: UGLDNKJYOYMGST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.3, ALogP 5.8, HBA 5, HBD 0, PSA 55.05, QED 0.39
Compound (SMILES): Fc1ccc(-c2noc(CCCOc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: VKLHWQFWOJTEBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.26, ALogP 5.74, HBA 5, HBD 0, PSA 61.04, QED 0.37
Compound (SMILES): CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: GASFAQIEJVLYMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.85, ALogP 4.63, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: FSUSWHJMGXMKBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.84, ALogP 5.64, HBA 4, HBD 0, PSA 51.81, QED 0.41
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: VAMIHNZRXGILMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: FLSQMBDKSLKOPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: VUANULQLWQUHFU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 281.27, ALogP 2.15, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccccc1C(=O)O
InChIKey: YMUMDONWCRRHAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 281.27, ALogP 2.15, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: IDXLIYHMYGCOKM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 282.26, ALogP 2.36, HBA 5, HBD 2, PSA 96.63, QED 0.67
Compound (SMILES): CC(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: HZHCRZWXZYHUDR-SOMXGXJRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 477.57, ALogP 3.04, HBA 6, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): C=CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: NENUDSFXDAZXLW-SOMXGXJRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 475.56, ALogP 2.82, HBA 6, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)C)C(=O)CO
InChIKey: DCCHLITVAJOHLW-WDTKEXHNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.6, ALogP 3.43, HBA 6, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): COC(=O)[C@H](C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: ULVLQZXXCFFHAG-BLOJOWGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 521.58, ALogP 2.19, HBA 8, HBD 3, PSA 139.23, QED 0.47
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BIHONVMOJSPPFL-RTBURBONSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 668.82, ALogP 7.15, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): CCCCCC(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: LQEXHUUSBGSPPT-FGZHOGPDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 696.88, ALogP 8.08, HBA 10, HBD 5, PSA 186.5, QED 0.09
Compound (SMILES): CCCCCC(=O)c1c(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BHCDLVJZEUNTHT-FYYLOGMGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 710.9, ALogP 8.47, HBA 10, HBD 5, PSA 186.5, QED 0.08
Compound (SMILES): OC1(c2cccnc2)CCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: XBVDRLSPKAFNGG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.35, ALogP 4.07, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): OC1(c2ccncc2)CCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: NPTCBAGFEZBWJN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 305.35, ALogP 4.07, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3(O)c2ccncc2)cc1
InChIKey: NIYOFXPODJVAGK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.39, ALogP 3.94, HBA 3, HBD 1, PSA 42.35, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1CN1CCCC1
InChIKey: LSUOAEBJTSMGRB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 587.02, ALogP 3.26, HBA 7, HBD 0, PSA 96.07, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccccc2Br)CC1CN1CCCC1
InChIKey: YHGQDKDWZTYMOC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 597.92, ALogP 3.01, HBA 7, HBD 0, PSA 96.07, QED 0.43
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1CN1CCCC1
InChIKey: MDDQRAJLMQEBLI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 621.47, ALogP 3.92, HBA 7, HBD 0, PSA 96.07, QED 0.41
Compound (SMILES): CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QHEFMGDJDADSRZ-ZJSXRUAMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 589.5, ALogP 4.26, HBA 6, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CN(C)Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QPWTWPRYKWNPJJ-RCZVLFRGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 603.53, ALogP 4.6, HBA 6, HBD 2, PSA 108.05, QED 0.41
Compound (SMILES): CC(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YBAWIIPUVZKECJ-ZEQKJWHPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 617.56, ALogP 5.04, HBA 6, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CC(C)CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: AWFUWJTWCMQPFQ-SHQCIBLASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 631.58, ALogP 5.29, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QODRQOSQUODVHZ-ZEQKJWHPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 631.58, ALogP 5.43, HBA 6, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: MFJHTTMHVKQDSM-LEAFIULHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 643.59, ALogP 5.53, HBA 6, HBD 2, PSA 108.05, QED 0.35
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DYQHILNGKHLBCV-POURPWNDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 641.62, ALogP 6.08, HBA 5, HBD 2, PSA 98.82, QED 0.33
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1
InChIKey: CHQXHFLJVYXJOZ-ZEQKJWHPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 562.69, ALogP 4.12, HBA 6, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: HNJNAEXTPCOYET-LEAFIULHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 574.7, ALogP 4.22, HBA 6, HBD 2, PSA 108.05, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: WQSIOAGGMXCZHW-GGXMVOPNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 588.73, ALogP 4.53, HBA 6, HBD 2, PSA 108.05, QED 0.42
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf in human A375 cells assessed phosphorylation of ERK
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): OCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: CGDZXQIYUJFMAG-FCDQGJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 348.41, ALogP 3.12, HBA 6, HBD 2, PSA 83.53, QED 0.55
Compound (SMILES): OCC(O)Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: VATRAMGKPXJFAV-FCDQGJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 364.41, ALogP 2.09, HBA 7, HBD 3, PSA 103.76, QED 0.48
Compound (SMILES): OCC(CO)n1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: HPYJCCVZSKEWOQ-FCDQGJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 364.41, ALogP 2.26, HBA 7, HBD 3, PSA 103.76, QED 0.48
Compound (SMILES): NCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: OJMSXFJCMHLRGA-PTGBLXJZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 333.4, ALogP 2.7, HBA 6, HBD 2, PSA 89.32, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1C1Sc2ccccc2NC1=O
InChIKey: MUKCXAYOUMEGBK-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of large-conductance calcium-activated potassium channel-mediated vasorelaxation in endothelium-denuded normotensive Wistar rat thoracic aorta assessed as potassium chloride-induced contractile tension
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.24, ALogP 4.24, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(Br)cc1C1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIKey: CRMXYFHXROCNSR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of large-conductance calcium-activated potassium channel-mediated vasorelaxation in endothelium-denuded normotensive Wistar rat thoracic aorta assessed as potassium chloride-induced contractile tension
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.23, ALogP 5.26, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(F)c(-n3cccc3)cc21
InChIKey: LJZWNBNYKQADKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 139.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.61, ALogP 5.82, HBA 4, HBD 1, PSA 56.03, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc21
InChIKey: MPLSJVAMFMAOKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.53, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(F)cc21
InChIKey: YHGUWSTYRLHMRJ-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 380.46, ALogP 4.82, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(N3CCCC3)cc21
InChIKey: PZISZCAOGDXBMN-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.58, ALogP 5.28, HBA 4, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1cccc([N+](=O)[O-])c1
InChIKey: KIRJMMZPIUZNQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 282.26, ALogP 2.36, HBA 5, HBD 2, PSA 96.63, QED 0.67
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1ccccc1C(=O)O
InChIKey: CUGFLOKHGAUBLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.28, ALogP 1.85, HBA 5, HBD 4, PSA 128.09, QED 0.64
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: REBFVIFMSLOFLE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.28, ALogP 1.85, HBA 5, HBD 4, PSA 128.09, QED 0.64
Compound (SMILES): O=C1Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: SFONGWMOKJNSOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.87, ALogP 3.74, HBA 5, HBD 4, PSA 119.89, QED 0.43
Compound (SMILES): CCC(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SWXCTQZUPWVXAU-VKDLJDRASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.6, ALogP 3.43, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): CCC(C)(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: MUPCQXWNMCICLN-XYWKZLDCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.63, ALogP 3.82, HBA 6, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NCC(C)(C)C)C(=O)CO
InChIKey: QIOJSKJMCPAOBC-XYWKZLDCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 505.63, ALogP 3.68, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3(O)c2ccncc2)cc1F
InChIKey: VKGRHANZJPGGQL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.38, ALogP 4.08, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): OC1(c2ccncc2)CCCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: GOEOPYMHOCPWHT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 319.38, ALogP 4.46, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): OC1(c2ccncc2)CCCc2cc(-c3ccc(F)c(F)c3)ccc21
InChIKey: ZKPQJJRSNGTTFM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.37, ALogP 4.6, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCCC3(O)c2ccncc2)cc1F
InChIKey: LRECNGBVUUBJSA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.4, ALogP 4.47, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CC=C3c2cccnc2)cc1
InChIKey: CXPNFWFXVCDMOO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 287.34, ALogP 4.88, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)c1
InChIKey: NNCHHNWYFLIOOY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 549.05, ALogP 2.25, HBA 8, HBD 0, PSA 105.3, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)cc1
InChIKey: KZDCMIYHOLKVJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.05, ALogP 2.25, HBA 8, HBD 0, PSA 105.3, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)cc1OC
InChIKey: WTSGPNONYHKMJB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 579.08, ALogP 2.26, HBA 9, HBD 0, PSA 114.53, QED 0.4
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCOc2cc(CO)ccc21
InChIKey: GJQQEGUAGOQSDK-NFBKMPQASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 576.46, ALogP 4.03, HBA 6, HBD 3, PSA 125.04, QED 0.41
Compound (SMILES): O=Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: RTKTTWJHMINNBF-NFBKMPQASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 574.44, ALogP 4.35, HBA 6, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)CC
InChIKey: FUQONMJFVAJGKD-UCLAIMLFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.63, ALogP 0.08, HBA 6, HBD 6, PSA 197.33, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RKXCEYZSZWJMTQ-JWNTYJGQSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.68, ALogP 0.87, HBA 6, HBD 6, PSA 197.33, QED 0.14
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: FRQZXBWIZAWOLU-HIXSDJFHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.45, ALogP 3.3, HBA 6, HBD 1, PSA 66.54, QED 0.56
Compound (SMILES): NCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: XBYGGIAFXHDSJP-LYBHJNIJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 347.42, ALogP 3.09, HBA 6, HBD 2, PSA 89.32, QED 0.55
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: WDTOWYPUXJXLOE-NJNXFGOHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 375.48, ALogP 3.69, HBA 6, HBD 1, PSA 66.54, QED 0.53
Compound (SMILES): O/N=C1\CCc2cc(-c3cn(C4CCNCC4)nc3-c3ccncc3)ccc21
InChIKey: KWEFZSZCLBHIEQ-YYADALCUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 373.46, ALogP 3.66, HBA 6, HBD 2, PSA 75.33, QED 0.54
Compound (SMILES): CN1CCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)CC1
InChIKey: HRKVZMGUPVYSKL-XTCLZLMSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 387.49, ALogP 4, HBA 6, HBD 1, PSA 66.54, QED 0.54
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2cc1OC
InChIKey: HACJZPRDPDFNEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 477.96, ALogP 4.3, HBA 9, HBD 2, PSA 115.33, QED 0.38
Compound (SMILES): COc1c(Br)cc(Br)cc1C1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIKey: YHHOHGTZOHIWTR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of large-conductance calcium-activated potassium channel-mediated vasorelaxation in endothelium-denuded normotensive Wistar rat thoracic aorta assessed as potassium chloride-induced contractile tension
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.13, ALogP 6.02, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1C1Sc2ccc(C(F)(F)F)cc2N(C)C1=O
InChIKey: LJVSNRFQDYECPE-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of large-conductance calcium-activated potassium channel-mediated vasorelaxation in endothelium-denuded normotensive Wistar rat thoracic aorta assessed as potassium chloride-induced contractile tension
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.26, ALogP 5.29, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1ccccc1C1CNc2cc(C(F)(F)F)ccc2S1
InChIKey: HXHXUZKALDMLGO-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of large-conductance calcium-activated potassium channel-mediated vasorelaxation in endothelium-denuded normotensive Wistar rat thoracic aorta assessed as potassium chloride-induced contractile tension
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.36, ALogP 4.97, HBA 3, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(OCC)cc21
InChIKey: SXPVDGWPWSEXTJ-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 406.53, ALogP 5.08, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: KBZBUCIUHYIWHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 500.71, ALogP 7.04, HBA 4, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): CC(C)=CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)[C@H]1O
InChIKey: UBWMSSICUOCSHT-BJHCZKLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 442.69, ALogP 4.94, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): C[C@@H]([C@H]1CC=C2[C@@H]3CCC4=C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C
InChIKey: JLDLXPZTQHZTBT-JYNQZMPESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.63, ALogP 5.37, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NCCC(C)(C)C)C(=O)CO
InChIKey: YEJONVJDGFHPKR-REGDIAEZSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 519.65, ALogP 4.07, HBA 6, HBD 3, PSA 112.93, QED 0.5
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)CC(C)(C)C)C(=O)CO
InChIKey: PHWAVYHCWKVPOP-ZZWRUXBSSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 547.71, ALogP 4.84, HBA 6, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCC1)C(=O)CO
InChIKey: BYNRBGYHTUTBBA-QEVRMTOFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 503.61, ALogP 3.57, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1
InChIKey: PRQQBVJPRNDIGX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.34, ALogP 4.88, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1.Cl
InChIKey: JAHLIPBSDIJMHB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.37, ALogP 4.75, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1
InChIKey: NPTYKZWLTCILPL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.36, ALogP 5.27, HBA 1, HBD 0, PSA 12.89, QED 0.63