lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCCC(=O)C1c1ccccc1
InChIKey: UXDGTPBVJVAHNN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 202.25, ALogP 2.48, HBA 2, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)CC1
InChIKey: XVTZJMFTGQFVOL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.59, ALogP 3.77, HBA 5, HBD 0, PSA 79.39, QED 0.64
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OCC(F)(F)F)c2)CC1
InChIKey: VGSQHYIAUDIJTE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 589.61, ALogP 4.71, HBA 6, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): Oc1cc2c(cc1CCCOc1ccccc1)OC(CCc1ccc(Cl)cc1)C2
InChIKey: KHBILIXKFVEGLK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 408.93, ALogP 5.99, HBA 3, HBD 1, PSA 38.69, QED 0.46
Compound (SMILES): Oc1cc2c(cc1Cc1ccccc1)OC(CCc1ccccc1)C2
InChIKey: MEEHBALLVBFVDA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 330.43, ALogP 4.92, HBA 2, HBD 1, PSA 29.46, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HBCGELQJRSFUJZ-XMMPIXPASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 < 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 476.96, ALogP 4.69, HBA 5, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3ccccc3F)cc21
InChIKey: GQLJJGUGKUYGRM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 287.36, ALogP 4.68, HBA 2, HBD 1, PSA 21.59, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)CCSC)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PMLQJXADXWPWHU-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.01, ALogP 4.07, HBA 6, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC[C@H](C)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MLMLPWLYLBZYSZ-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)Cc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VOSGBLKNRMWGCS-QFIPXVFZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 < 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 490.99, ALogP 4.56, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GHJXFJCQGJYQDK-SRTCYYMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 450.46, ALogP 5.77, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: XFALKYFMNKMBHS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.62, ALogP 5.76, HBA 6, HBD 0, PSA 55.15, QED 0.27
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2[N+](=O)[O-])CC1
InChIKey: YNYVXZDENRCRMJ-ZDIRTLHWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 436.52, ALogP 3.84, HBA 6, HBD 4, PSA 141.36, QED 0.21
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C(C)=C/c3cccc(C(=N)N)c3)cc2[N+](=O)[O-])CC1
InChIKey: QSDWNTLRSZADID-YUGVOMFCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 450.54, ALogP 4.23, HBA 6, HBD 4, PSA 141.36, QED 0.21
Compound (SMILES): CN1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: RUYKLYHEIHLGDA-NSCUHMNNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 448.49, ALogP 4.29, HBA 5, HBD 4, PSA 94.6, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)n1ccc2ccccc21
InChIKey: ZKJLGJLBCWOCRC-UWYATFCNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.57, ALogP 5.19, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIKey: VEOIWTSZBRXBQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.94, ALogP 5.29, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: PBESGEKOQIKSKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.33, ALogP 4.8, HBA 6, HBD 2, PSA 68.3, QED 0.53
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: JWRMZXFZQZVKSD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 312.37, ALogP 4.55, HBA 3, HBD 1, PSA 45.38, QED 0.79
Compound (SMILES): CC(C)NC(=O)N(C(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: KLQBVBRFLXOVTB-QUHBPDGNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme
Measurement: IC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 443.63, ALogP 4.25, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(F)cc(Br)c3)cc21
InChIKey: BUGHELVCJWKCPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.26, ALogP 5.44, HBA 2, HBD 1, PSA 21.59, QED 0.67
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(F)cc(Cl)c3)cc21
InChIKey: JGZLNKUOAMAIAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 321.8, ALogP 5.33, HBA 2, HBD 1, PSA 21.59, QED 0.7
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(F)cc(F)c3)cc21
InChIKey: KTBKDGMHHINKLK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 305.35, ALogP 4.81, HBA 2, HBD 1, PSA 21.59, QED 0.75
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: FEWVQKWESAUNPQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 314.37, ALogP 4.44, HBA 4, HBD 1, PSA 64.73, QED 0.51
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cccc(Br)c3)cc21
InChIKey: WYHOTGLZCWQZME-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 348.27, ALogP 5.3, HBA 2, HBD 1, PSA 21.59, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(NCCN3CCCCC3)nn2)cc1
InChIKey: ZMHJBQYKHSJECL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 282.39, ALogP 3.04, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Cc1cc(NCCN2C3CCCC2CC3)nnc1-c1ccccc1
InChIKey: NBEPNANMOZKJJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic M1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 322.46, ALogP 3.88, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): CCc1ccccc1C1Cc2cc(OC(=O)C3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(CCCOc3ccccc3)cc2O1
InChIKey: OAQOWYUAUPSECR-GAAWIUQDSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: The compound was tested for its inhibitory activity against LTB4 in human PMN
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 550.6, ALogP 2.64, HBA 9, HBD 4, PSA 134.91, QED 0.18
Compound (SMILES): CN1CCN(Cc2nc3ccccc3c(-c3ccccc3)c2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: HNQQZKOBGZCHJY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 586.58, ALogP 6.62, HBA 4, HBD 1, PSA 48.47, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC[C@@H](C)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MLMLPWLYLBZYSZ-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cc(N)ccc1OC
InChIKey: BZFKMFXKXIVGFZ-BUUKXYNASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.58, ALogP 4.74, HBA 6, HBD 2, PSA 89.39, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Cl)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: MSACRDQFQDDJGO-SRTCYYMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.01, ALogP 5.62, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: CRUGEYOXRXIBLR-NSCUHMNNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 512.55, ALogP 3.62, HBA 6, HBD 4, PSA 128.74, QED 0.32
Compound (SMILES): CCCN1[C@@H]2CCc3cccc(OC)c3[C@@H]2C[C@@H]1C
InChIKey: FWQJZNALGBTYNB-NWANDNLSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 259.39, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2)CC1
InChIKey: LQGGRNZLSKPEHI-GIMFDSGOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 391.52, ALogP 3.94, HBA 4, HBD 4, PSA 98.22, QED 0.42
Compound (SMILES): C=CCc1cc(CCC(=O)OCC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: FBPJEWKDFUWVKV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was measured for the inhibition of rat microsomal squalene synthase enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.49, ALogP 2.72, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccncc4)oc(=O)c3C(=O)C21
InChIKey: ACXPJPLICQQAOX-XJJMBZDKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.51, ALogP 2.19, HBA 8, HBD 3, PSA 130.09, QED 0.63
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SZPAYMFRPIIMTR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 521.61, ALogP 3.78, HBA 6, HBD 0, PSA 88.62, QED 0.58
Compound (SMILES): CN(C(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C)c1ccccc1
InChIKey: OKVPDEXTEJGPIM-FNMUVGKUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.57, ALogP 4.56, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)NC(=O)N(C(=O)[C@H]1CCC2C3CCC4N(C)C(=O)C=C[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: AFGPVEOKJNPCNZ-LIDAEOEASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme
Measurement: IC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 457.66, ALogP 4.6, HBA 3, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding constant for AMPK-alpha1 kinase domain
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): CC(C)NC(=O)N(C(=O)[C@H]1CCC2C3CCC4NC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: TWNQTEKQRQGYTH-QUHBPDGNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 445.65, ALogP 4.48, HBA 3, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): Cc1cc(NCCN2C3CCCC2CC3)nnc1-c1ccccc1O
InChIKey: JFRJXKLPHVKXSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic M1 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.46, ALogP 3.59, HBA 5, HBD 2, PSA 61.28, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LWCZELSGXJVEFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 456.97, ALogP 4.51, HBA 5, HBD 2, PSA 80.56, QED 0.44
Compound (SMILES): Cc1cc(NCCN2CCOCC2)nnc1-c1ccccc1
InChIKey: QZDBRTXRMVHGFC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic M1 receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1ccc(N)cc1
InChIKey: GADRBFBQHSQFMY-ZCVNEZMMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cc(N)ccc1O
InChIKey: CHFMVKWHQQCVHZ-YNSYCDMWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 433.56, ALogP 4.44, HBA 6, HBD 3, PSA 100.39, QED 0.23
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C(C)=C/c1cccc(N)c1
InChIKey: MAGOMFOPKFSHPL-HLFXFWDMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.58, ALogP 5.12, HBA 5, HBD 2, PSA 80.16, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: ZZMFJJDBKSYGRM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity was tested on cloned bovine Alpha-1A adrenergic receptor
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 495.58, ALogP 3.09, HBA 9, HBD 1, PSA 112.27, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCc1nc2c(N)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: MGSRMRUPRLHNCT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.62, ALogP 4.51, HBA 6, HBD 4, PSA 130.03, QED 0.18
Compound (SMILES): Cc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@H](NC(=O)C(C)(C)C)CN1C
InChIKey: ZNMWUMGOSWLWOH-HDUJFRAXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 339.48, ALogP 3.35, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): COc1ccc(CCC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OC)c1
InChIKey: NDSBGAGYPKLWDO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.5, ALogP 3.78, HBA 5, HBD 0, PSA 68.31, QED 0.71
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1ccccc1
InChIKey: VSFAEOLUWMPHBZ-YZPBZYLBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.54, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: YBTGTVGEKMZEQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.28, ALogP 3.95, HBA 8, HBD 1, PSA 86.98, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)Cc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VOSGBLKNRMWGCS-JOCHJYFZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.99, ALogP 4.56, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DIMRPPBPMWBQOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 442.94, ALogP 4.12, HBA 5, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](C)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VDUMTSIKQQNNNR-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cccc(N)c1
InChIKey: HBSLGUNANPXFOE-GDQKNDLDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): C=C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: ARRQBDZYCGGZAB-HWYUWTSOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C(C[C@@H](Cc4ccccc4)C4=CC(=O)CCC43C)C1CCC2=O
InChIKey: GOFPYVGJAASCMJ-WDYHNOPSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC(C)[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: HCJQBDUSGVRKSO-NUTPGDKJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC12CCC3C(C[C@H](Cc4ccccc4)C4=CC(=O)CCC43C)C1CCC2=O
InChIKey: GOFPYVGJAASCMJ-XQRZRPSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1cccc(-c2cccc(C(=N)N)c2)c1
InChIKey: ZKBVWSCAGDYYEK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: DUCNHKDCVVSJLG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.62, ALogP 4.72, HBA 6, HBD 1, PSA 75.02, QED 0.35
Compound (SMILES): CCC1=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC
InChIKey: IJMJOPSALFMSMQ-MHAUTQJVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 636.79, ALogP 7.21, HBA 7, HBD 2, PSA 117.3, QED 0.09
Compound (SMILES): CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)/C(=C(\O)OC)C(C)=N1
InChIKey: KWEAVTKRDHFTIH-WIKZRCHHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 622.77, ALogP 6.82, HBA 7, HBD 2, PSA 117.3, QED 0.1
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(S)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WSRREXJMEDWIHM-SRTCYYMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.63, ALogP 5.31, HBA 3, HBD 2, PSA 46.17, QED 0.58
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NCc3ccc4ccc(C(=N)N)cc4c3)cc2[N+](=O)[O-])CC1
InChIKey: XHHBEHJUWLOOPY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 460.54, ALogP 4.48, HBA 6, HBD 4, PSA 141.36, QED 0.18
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)cc1OC
InChIKey: NUMBCVSTOUXZBP-NYIDKBJASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 514.57, ALogP 2.81, HBA 9, HBD 3, PSA 135.66, QED 0.56
Compound (SMILES): C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)C21
InChIKey: RRYSZHFLILWJHG-XJJMBZDKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 455.51, ALogP 2.19, HBA 8, HBD 3, PSA 130.09, QED 0.63
Compound (SMILES): C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccc4)oc(=O)c3C(=O)C21
InChIKey: WFDQGTRGUDCCLC-UBBKVUFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 454.52, ALogP 2.8, HBA 7, HBD 3, PSA 117.2, QED 0.64
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Value ranges from 0.4-1.1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O
InChIKey: KQODZTRNTZVLSI-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1023.64
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3cccc(Br)c3C2)NC1=O
InChIKey: DAMMNACWKQPCOS-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 1068.09
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3ccc(Br)cc3C2)NC1=O
InChIKey: AFAMBAJIJMXZRP-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1068.09
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YMSCVVXGMWMEMM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 607.76, ALogP 5.16, HBA 6, HBD 3, PSA 116.61, QED 0.17
Compound (SMILES): CC12CCC3C(C[C@H](c4ccccc4)C4=CC(=O)CCC43C)C1CCC2=O
InChIKey: LVJHBULIPHDPOH-FVCBUBRNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.51, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-CZKBIPHFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C(C[C@@H](c4ccccc4)C4=CC(=O)CCC43C)C1CCC2=O
InChIKey: LVJHBULIPHDPOH-FMPONZIVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.51, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1ccc(N)cc1
InChIKey: RAFZNDXUINWIKS-ZCVNEZMMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(NC/C=C/c2cccc(C(=N)N)c2)ccc1OC1CCN(C(C)=N)CC1
InChIKey: PZVTYTRORJEOPM-WJFIXVFMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 463.58, ALogP 4.11, HBA 6, HBD 4, PSA 124.52, QED 0.25
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(=N)N)c4)c3)cc2[N+](=O)[O-])CC1
InChIKey: XZUDLMLPCQEKES-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 486.58, ALogP 5, HBA 6, HBD 4, PSA 141.36, QED 0.15
Compound (SMILES): CCc1nc2c(N(CC(=O)O)CC(=O)O)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: JPYVARSPHAMEHS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 599.69, ALogP 3.9, HBA 8, HBD 5, PSA 181.85, QED 0.13
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: PBXNNDFKPQPJBB-VJLHXPKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE-induced amyloid beta aggregation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 526.58, ALogP 3.45, HBA 9, HBD 2, PSA 124.66, QED 0.62
Compound (SMILES): Fc1cc(F)cc(Cn2cc[nH]c2=S)c1
InChIKey: WPMVQUHUCQAOBU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 226.25, ALogP 2.87, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccc(Cl)nc4)oc(=O)c3C(=O)C21
InChIKey: RKEUSQXKXASQAN-IWRMDQROSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 489.95, ALogP 2.85, HBA 8, HBD 3, PSA 130.09, QED 0.55
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GFCKKPYXWBFRGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 428.92, ALogP 3.73, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JKOWVRMWEPTPOD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in CHO cell membranes co-expressing Galphai2 by GTPgamma[35S] binding assay
Measurement: EC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.58
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro antagonistic activity towards alpha-1A adrenergic receptor in rat vas deferens
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-LQVSISNVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2F)CC1
InChIKey: AEXABJFYMNKEOB-JTQIOGRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 409.51, ALogP 4.08, HBA 4, HBD 4, PSA 98.22, QED 0.41
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc(-c2cccc(C(=N)N)c2)cc1
InChIKey: XYMVNSQIFOGUAS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc(-c2ccc(C(=N)N)cc2)cc1
InChIKey: VKNTYOZSHHKHTK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase type 1 from recombinant CHO cells
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1OC
InChIKey: MIHBCQWIBJDVPX-JUDWXZBOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 496.56, ALogP 3.45, HBA 8, HBD 2, PSA 115.43, QED 0.66
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: BTOJYCTUJJHANF-WMLDXEAASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: FNHNBWWIASUEQH-HVWQDESWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.53, ALogP 3.44, HBA 7, HBD 2, PSA 106.2, QED 0.7
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc2ccccc2c1-c1ccccc1
InChIKey: OITQQVPZHBLPSD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.4, ALogP 6.87, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)cc1
InChIKey: RFFLZGNLGAQYOY-AAJGEYFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 484.55, ALogP 2.81, HBA 8, HBD 3, PSA 126.43, QED 0.61
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1cccc(-c2ccc(C(=N)N)cc2)c1
InChIKey: LCVRBWUCWYMZMG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: GKJWXEORYGBJFS-QGZVFWFLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 428.92, ALogP 3.73, HBA 5, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](C)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VDUMTSIKQQNNNR-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O
InChIKey: PIYXFYPHLODUHH-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human melanocortin receptor (hMC4R) for cAMP accumulation
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1024.62
Compound (SMILES): CS(C)(=O)=O
InChIKey: HHVIBTZHLRERCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 94.14, ALogP -0.34, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)N(C)C1C[C@@H]3c1ccccc1
InChIKey: GCQGLOANGDRCOP-PZOULAFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 477.78, ALogP 8.32, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CCN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(C)CCCC(C)C)C3[C@@H](C)CC12
InChIKey: ZWYOUKDNWVHYPO-BGLQLSEMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 429.73, ALogP 7.56, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: OZQHHXAYNRRVBN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 593.73, ALogP 4.9, HBA 6, HBD 3, PSA 130.6, QED 0.17
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc(-c2ccc(C(=N)N)cc2)cc1
InChIKey: KCQIXXZEEFUYGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CC(C)Cc1ccc(C(Nc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)c2ccc(CC(C)C)cc2)cc1
InChIKey: LACIBZRFAYFTOV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 600.8, ALogP 9.34, HBA 4, HBD 2, PSA 71.33, QED 0.12
Compound (SMILES): CC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: FCLHZVTXXAVKHH-NVQGEFCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C#C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: JTFYIUMDFFPNCQ-HWYUWTSOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.44, ALogP 3.95, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1cccc(-c2cccc(C(=N)N)c2)c1
InChIKey: RBIWJXSOVFBRMA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: FCLHZVTXXAVKHH-HWYUWTSOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7