lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)O)cc3)CC2)ccc1O
InChIKey: PSTMRGCDBFOIHC-UPVQGACJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 546.65, ALogP 1.74, HBA 8, HBD 5, PSA 159.51, QED 0.3
Compound (SMILES): O=C1N(CC2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCCC1
InChIKey: FADBDGCGGLEUOC-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 518.74, ALogP 5.83, HBA 3, HBD 2, PSA 64.01, QED 0.46
Compound (SMILES): Cc1cc(Cl)cc2c1OCCC21OC(=O)NC1=O
InChIKey: NGBITBUREWCBBD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate; 10e-6/10e-7
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.67, ALogP 1.89, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)C1
InChIKey: TYSLMXDXDTVHKA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards Tachykinin receptor 3 using [125I]-[Mephe7] NKB as radioligand
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 318.42, ALogP 3.8, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O=C1NC(=O)C2(CCSc3ccccc32)O1
InChIKey: ZMEFDTZFBAJHLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.26, ALogP 1.64, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(Br)cc32)O1
InChIKey: XVUJAJKYQNUJDE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.09, ALogP 1.69, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): N#CN=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: FTEJGRLYHLPOKX-XDZXDJIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.61, ALogP 3.21, HBA 4, HBD 2, PSA 83.09, QED 0.59
Compound (SMILES): C[C@@]12CCCN1C[C@@H](c1ccc(Cl)cc1)c1ccccc12
InChIKey: DCDIBERNFNYTBB-HKUYNNGSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 297.83, ALogP 4.8, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O[C@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: OTXWJRQMWUWVPF-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N#CN=C1N(Cc2cccc(N)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(N)c1
InChIKey: LGIMTPYQTXPGLV-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 560.7, ALogP 3.95, HBA 6, HBD 4, PSA 135.13, QED 0.19
Compound (SMILES): N#CN=C1N(Cc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: HYFRTGNLZILZOG-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 620.67, ALogP 4.6, HBA 8, HBD 2, PSA 169.37, QED 0.15
Compound (SMILES): N#CN=C1N(Cc2cccc([N+](=O)[O-])c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: OLKXHVFRCLAIMI-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 620.67, ALogP 4.6, HBA 8, HBD 2, PSA 169.37, QED 0.15
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): O=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCC1
InChIKey: QZTNLTALZBMNPA-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 490.69, ALogP 5.05, HBA 3, HBD 2, PSA 64.01, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: COKFUIACASRZOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.21, ALogP 7.17, HBA 3, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c([N+](=O)[O-])cccc12
InChIKey: KKMLEORKTRLLFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.28, ALogP 4.37, HBA 6, HBD 1, PSA 93.3, QED 0.49
Compound (SMILES): O=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: YMTOUOZOBVYCFQ-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 434.58, ALogP 3.49, HBA 3, HBD 2, PSA 64.01, QED 0.67
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: DMZXWJBUCKJAOR-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: In vitro inhibition of mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.47, ALogP 0.72, HBA 9, HBD 6, PSA 195.16, QED 0.28
Compound (SMILES): O=C1NC(=O)C2(CCc3ccccc32)O1
InChIKey: MTKSAHMQKUSQJR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.09, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C1NC(=O)C2(CCSc3ccc(Cl)cc32)O1
InChIKey: UOXKZNAFONSRKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate; 10e-6/10e-7
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.71, ALogP 2.3, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C1N(CC2CCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCC1
InChIKey: ACIVSSKFPCODPQ-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.63, ALogP 4.27, HBA 3, HBD 2, PSA 64.01, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: GFAORPLVFWRVNE-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(C(Cc2cccnc2)c2ccccc2)cc1OC1CCCC1
InChIKey: GSTBLRBCBAOMLM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): COc1ccc(C(Cc2ccc(N)cc2)c2ccccc2)cc1OC1CCCC1
InChIKey: QCGCIBJTKDZRHA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.52, ALogP 5.97, HBA 3, HBD 1, PSA 44.48, QED 0.51
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccncc2)cc1OC1CCCC1
InChIKey: VTEPWFOMRKHXNI-JOCHJYFZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.48, ALogP 5.18, HBA 4, HBD 0, PSA 44.24, QED 0.57
Compound (SMILES): CCc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: PMEQOSATRUMGIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 457.41, ALogP 5.85, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIKey: JHJJFPNIKJTIHZ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 326.74, ALogP 4.33, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): CC(C)CCN1C(=O)N(CCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: VNWDQLNHUXTPLV-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.67, ALogP 4.76, HBA 3, HBD 2, PSA 64.01, QED 0.53
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3c2)cc1)C(=O)O
InChIKey: FIRGVUDFHCMKHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.45, ALogP 0.85, HBA 9, HBD 6, PSA 189.37, QED 0.29
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)O1
InChIKey: SOKLCOPCKATUMT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.22, ALogP 1.48, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: UPWZKKIZKAEBKM-NTCAYCPXSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation for RAR alpha receptor
Measurement: EC50 = 989 nM (pChEMBL 6)
Descriptors: MW 427.38, ALogP 7.06, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(F)cc32)O1
InChIKey: WLKYVYDQZGUGDT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate; 10e-6/10e-7
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 237.19, ALogP 1.07, HBA 4, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): O=C1NC(=O)C2(CCOc3c(Cl)cc(Cl)cc32)O1
InChIKey: OHZSODYFELDHMB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.09, ALogP 2.24, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): NC(=O)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: PNBYGRIYUJBWBP-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 292.38, ALogP 3.07, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)NC(=O)CO2
InChIKey: BPEZYWMYDHPXAR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.43, ALogP 1.3, HBA 5, HBD 6, PSA 158.43, QED 0.31
Compound (SMILES): CCCC(=O)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)cc1
InChIKey: HRGGMEYNCDFKRQ-AREMUKBSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 458.6, ALogP 6.52, HBA 4, HBD 1, PSA 60.45, QED 0.38
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(N3CCCS3(=O)=O)cc2)cc1OC1CCCC1
InChIKey: OZVLNYWXAWBEPA-AREMUKBSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.64, ALogP 5.33, HBA 5, HBD 0, PSA 68.73, QED 0.43
Compound (SMILES): CC(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: TVDZDDMXQYLRJJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 451.42, ALogP 4.95, HBA 4, HBD 1, PSA 65.63, QED 0.28
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O
InChIKey: IRHSSVBYQYDYBX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.48, ALogP 1.33, HBA 8, HBD 6, PSA 182.27, QED 0.3
Compound (SMILES): O=C(Nc1nccs1)c1c(C(F)(F)F)nc2c(C(F)(F)F)cccc2c1O
InChIKey: ONLZCSMVKPIWON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat peritoneal neutrophils after oral administration
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.3, ALogP 4.69, HBA 5, HBD 2, PSA 75.11, QED 0.6
Compound (SMILES): O=C(Nc1nccs1)c1c(C(Cl)Cl)nc2c(C(F)(F)F)cccc2c1O
InChIKey: GLLLSFSHYFLEMU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat peritoneal neutrophils after oral administration
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.21, ALogP 5.14, HBA 5, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): CCCCCc1ccc(-n2nc(C(=O)NN3CCCCC3)c(C)c2-c2ccc(Cl)cc2)cc1
InChIKey: USVJZVZNSNTLGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 465.04, ALogP 6.36, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): CN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: VSNGZUTZRHENIM-FNORWQNLSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: HPCCSWYCQXXPCM-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.21, ALogP 3.96, HBA 4, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1O
InChIKey: IXGRUAKWRHZSAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 297.34, ALogP 3.46, HBA 5, HBD 1, PSA 51.46, QED 0.62
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)CN=[N+]=[N-])ccc3Cl)nc2c1
InChIKey: LYWABDVWLWUGLB-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.76, ALogP 4.71, HBA 4, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(N)cc2)c1-c1ccc(Cl)cc1
InChIKey: DVMPIQPGHYXDTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 409.92, ALogP 4.21, HBA 5, HBD 2, PSA 76.18, QED 0.63
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: JDFAIQMMRYUITC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2ccc3ccccc3c2)n1
InChIKey: CGMRQTLSKGOXDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 338.48, ALogP 5.13, HBA 4, HBD 1, PSA 46.01, QED 0.52
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1)C(=O)O
InChIKey: IAULGWQSTZBGIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 424.47, ALogP 0.72, HBA 9, HBD 6, PSA 195.16, QED 0.28
Compound (SMILES): CCCCc1ccc(-n2nc(C(=O)NN3CCCCC3)c(C)c2-c2ccc(Cl)cc2)cc1
InChIKey: QRBBJUJDQHLOPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 451.01, ALogP 5.97, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)c4ccccc4)ccc3Cl)nc2c1
InChIKey: QCLVMRJVDQWWPT-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.82, ALogP 5.71, HBA 3, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): O=P(O)(O)C(CCCCCCc1ccccc1)(O[C@@H]1CC[C@@H](O)C[C@@H]1O)P(=O)(O)O
InChIKey: USKRCTVHUUUFMN-FGTMMUONSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Tested for the inhibitory activity against recombinant bovine brain myo-inositol monophosphatase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.4, ALogP 2.48, HBA 5, HBD 6, PSA 164.75, QED 0.21
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)c1
InChIKey: TZSWPJKFZFBSHO-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.74, ALogP 5.35, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1
InChIKey: MTRKXDQTCOVTBU-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.77, ALogP 4.64, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: YZXGODHVAJPXSG-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 554.65, ALogP -0.76, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): C=CCCC[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)OCCC[C@H]1C)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChIKey: AHDQULXAZPTNDI-UGIJANRESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to displace radiolabeled FK-506 derivative from FK506 binding protein 12
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.71, ALogP 3.46, HBA 8, HBD 2, PSA 122.6, QED 0.17
Compound (SMILES): N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: NGGMYCMLYOUNGM-CSDLUJIJSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.55, ALogP 3.92, HBA 6, HBD 1, PSA 97.89, QED 0.17
Compound (SMILES): CCC(C)c1ccc(-n2nc(C(=O)NN3CCCCC3)c(C)c2-c2ccc(Cl)cc2)cc1
InChIKey: OPMDTRSKQCBHDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.01, ALogP 6.15, HBA 4, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): CN(C)CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: BBLLPJGXAPQNKH-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.23, ALogP 4.3, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: PACHBCOJQZDQHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 718.76, ALogP -1.43, HBA 14, HBD 4, PSA 272.46, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: VMXKZXYUKBFHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 892.97, ALogP -0.45, HBA 20, HBD 4, PSA 316.7, QED 0.04
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: JWOPUHDTBVCEEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 928.79, ALogP -3.68, HBA 16, HBD 9, PSA 420.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: SGIZOAVXYNPFQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 953.53, ALogP -1.07, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): CN(CC#CC#Cc1ccccc1)c1cccc2c1CCC(=O)N2
InChIKey: IHGQXWPRAYQVGY-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 314.39, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: AXIMANCGDYFPRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 661.07, ALogP -3.18, HBA 12, HBD 7, PSA 308.34, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: GMFZVVNOWSRWGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 695.51, ALogP -2.53, HBA 12, HBD 7, PSA 308.34, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: LYRVWUJVQWBERF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 673.44, ALogP -1.88, HBA 10, HBD 6, PSA 248.18, QED 0.09
Compound (SMILES): C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: VIOGXLRVTMWCOF-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.77, ALogP 4.64, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(O)ccc3o2)c1
InChIKey: BJQHCWANDFSIIG-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.74, ALogP 4.04, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(O)nc12
InChIKey: UMQUQWCJKFOUGV-VIFPVBQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 279.34, ALogP 1.4, HBA 5, HBD 4, PSA 90.4, QED 0.66
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)O
InChIKey: XXHSFOMKJAVUID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.46, ALogP 1.45, HBA 8, HBD 6, PSA 176.48, QED 0.3
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)OC(C)C)ccc3Cl)nc2c1
InChIKey: SCBYZBGRJLAMAJ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.8, ALogP 5.41, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): CCCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: NRDKZQMKGUXRPL-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.8, ALogP 5.42, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NCc2cccc(Cl)c2)cc1
InChIKey: WUFPCUQYRKZYRH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.82, ALogP 2.06, HBA 3, HBD 5, PSA 120.1, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1
InChIKey: ZYWVMTMXQZPJRG-SJCJKPOMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.36, ALogP 2.97, HBA 4, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): CCCCCC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: IRMRQFVSDSRFBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.78, ALogP 7.57, HBA 3, HBD 0, PSA 34.89, QED 0.28
Compound (SMILES): Clc1ccc(C2C3CCC2CN(Cc2ccccc2)C3)cc1
InChIKey: OIXPCGHWOPKIGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 311.86, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)C2CCC1CN(Cc1ccccc1)C2
InChIKey: WTEIJIHIMKEQPY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.86, ALogP 4.07, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN1CC2CCC(C1)C2c1ccccc1
InChIKey: PCIZKUQSMBPAAB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 201.31, ALogP 2.74, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(NC(=O)CC(=O)O)cc3)CC2)ccc1O
InChIKey: BFMYNBIXRFYVEZ-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.58, ALogP 1.47, HBA 8, HBD 6, PSA 168.3, QED 0.21
Compound (SMILES): CN(C)c1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: ZAYODXWDAFOKRU-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 458.57, ALogP 3.09, HBA 4, HBD 5, PSA 123.34, QED 0.25
Compound (SMILES): Cc1c(COCc2ccc(F)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WHVJRROQXOKHMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.78, ALogP 7.66, HBA 3, HBD 0, PSA 27.05, QED 0.29
Compound (SMILES): Cc1c(COCC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OSBKVRQJIIMPNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 463.84, ALogP 7.9, HBA 3, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): C=CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: MGEUYBNDSDWDRX-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.78, ALogP 5.19, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: DWSHVVSVJWDKEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 804.86, ALogP -0.48, HBA 18, HBD 4, PSA 298.24, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: GAZIJXXDYOWMAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 802.89, ALogP -0.42, HBA 16, HBD 6, PSA 303.84, QED 0.06
Compound (SMILES): COC(C)(C)C#CC#CCN(C)c1cccc2c1CCC(=O)N2
InChIKey: KRQDKCANANTEOQ-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 310.4, ALogP 2.44, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(CC#CC#CC(C)(C)O)c1cccc2c1CCC(=O)N2
InChIKey: JAZVMRRIEXMNMF-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 296.37, ALogP 1.79, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CN(CC#CC#CC(C)(C)C)c1cccc2c1CC(N)C(=O)N2
InChIKey: RRVJSZIJPHRNJY-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): COc1ccc(-c2coc3c2-n2cccc2C3=O)cc1OC
InChIKey: DRQCSIJGFSGXQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.3, HBA 5, HBD 0, PSA 53.6, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCc1ccccc1)N(Cc1cncn1Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIKey: SZAVJLYWVQGCOY-LPFYZGPHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 703.95, ALogP 8.49, HBA 6, HBD 1, PSA 108.09, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1
InChIKey: QTTAKKFGDIMRIK-XVGJRRPCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 563.79, ALogP 7.39, HBA 5, HBD 2, PSA 82.74, QED 0.18
Compound (SMILES): CCCCN(CC(=O)O)C(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: CEJFDSQRZVQERZ-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.69, ALogP 2.38, HBA 8, HBD 5, PSA 159.51, QED 0.23
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCc1ccccc1)N(Cc1cncn1C)S(=O)(=O)c1ccccc1
InChIKey: IZMHOHCXLPWBGG-ZUNRKNGZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 602.85, ALogP 7.11, HBA 5, HBD 1, PSA 84.3, QED 0.18
Compound (SMILES): Cn1c(-c2cc(NC(=O)CC#N)ccc2Cl)nc2cc(Cl)ccc21
InChIKey: PVMRDNHGFUXQGK-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.22, ALogP 4.4, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): C[C@H](NC(=O)Nc1ccc(C(=N)N)cc1)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: DPNZEPNPOJIOEU-JTQLQIEISA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 408.29, ALogP 3.1, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)OCCO2
InChIKey: KRBWJELIPUIYSF-LBPRGKRZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.44, ALogP 1.74, HBA 5, HBD 5, PSA 138.56, QED 0.37
Compound (SMILES): COc1cccc([C@H](C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: GLFJKCDLOVHCTQ-LBPRGKRZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.43, ALogP 1.98, HBA 4, HBD 5, PSA 129.33, QED 0.38
Compound (SMILES): CN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: FEJCPBJPOXKMKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to displace [3H]GR-113808 from 5-hydroxytryptamine 4 receptor
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 311.43, ALogP 3.31, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: IDBZBIUKSCSURP-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.77, ALogP 5.03, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)NCC(=O)O)cc3)CC2)ccc1O
InChIKey: LSFBOYIJGPJWMG-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 506.58, ALogP 0.87, HBA 8, HBD 6, PSA 168.3, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(N)=O)cc3)CC2)ccc1O
InChIKey: SKQVEPBWSASIEZ-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.55, ALogP 1.15, HBA 7, HBD 5, PSA 144.99, QED 0.38
Compound (SMILES): CCC(=O)OC(CC)c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1
InChIKey: BSKWKFRABGXDBW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat peritoneal neutrophils after oral administration
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.44, ALogP 5.07, HBA 7, HBD 2, PSA 101.41, QED 0.51
Compound (SMILES): C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3s2)c1
InChIKey: VEBRUEIBAZULIB-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.83, ALogP 5.11, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CN(Cc1ccc(C#CC(C)(C)C)cc1)c1cccc2c1CCC(=O)N2
InChIKey: RCIXWNJNPMQKFN-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 346.47, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
InChIKey: CFYJLONIQYEPQR-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 486.57, ALogP 3.13, HBA 6, HBD 3, PSA 130.16, QED 0.27
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: OBISBDQBCPFOOQ-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 548.64, ALogP 4.56, HBA 6, HBD 3, PSA 130.16, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: YMKDRGPMQRFJGP-UHFFFAOYSA-M
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Activation of procaspase 2 after 24 hrs
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: YOQMOEHXCANVGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to displace [3H]GR-113808 from 5-hydroxytryptamine 4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.51, ALogP 4.48, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: YTSQPORLANFMTH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.88, ALogP 2.39, HBA 5, HBD 5, PSA 138.56, QED 0.35
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(Cl)c1)c1cccc(Br)c1
InChIKey: CTGVDALUQXEVRH-JTQLQIEISA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 452.74, ALogP 3.39, HBA 3, HBD 5, PSA 120.1, QED 0.34
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1COC[C@H]1C(=O)O
InChIKey: BMZMDXKVONWOAH-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 442.45, ALogP 1.98, HBA 6, HBD 3, PSA 139.39, QED 0.31
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC=C[C@H]1C(=O)O
InChIKey: HQSAMEZTFOFYND-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.46, ALogP 2.56, HBA 5, HBD 3, PSA 130.16, QED 0.25