lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(N/N=C(/C=C/c2cccc(Cl)c2)c2ccccc2)nc2ccccc2c1=O
InChIKey: ABGOGFWQPPIWMO-KCWBWNHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 414.9, ALogP 5.12, HBA 5, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): Cc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: CPYIIAFGKMQVIQ-WRJLTIOISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 64560 nM (pChEMBL 4.190000057220459)
Descriptors: MW 394.48, ALogP 4.77, HBA 5, HBD 1, PSA 59.28, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: XUPKPFRFQBADCH-RPUDOLOISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 410.48, ALogP 4.47, HBA 6, HBD 1, PSA 68.51, QED 0.38
Compound (SMILES): C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: MBMQEIFVQACCCH-QBODLPLBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.37, ALogP 3.58, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: MNNXRVSQOABRRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 598.13, ALogP 6, HBA 9, HBD 2, PSA 106.1, QED 0.18
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChIKey: DGHHQBMTXTWTJV-BQAIUKQQSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccc(Br)cc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: ADFIYXXUDVLHHC-JZZZJTMASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 69570 nM (pChEMBL 4.159999847412109)
Descriptors: MW 459.35, ALogP 5.23, HBA 5, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): CCOc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: LZESAUFJWYJSRR-PEVYNUSTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 30560 nM (pChEMBL 4.510000228881836)
Descriptors: MW 424.5, ALogP 4.86, HBA 6, HBD 1, PSA 68.51, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1OC
InChIKey: TVOIBTJSCCYECN-HWSJZFCISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 65120 nM (pChEMBL 4.190000057220459)
Descriptors: MW 440.5, ALogP 4.48, HBA 7, HBD 1, PSA 77.74, QED 0.34
Compound (SMILES): C/C=C/C=C/C=C1/C=C(CCC(=O)NO)C(=O)OC1
InChIKey: LCTLPROJUJRGOK-FOZCRLHDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 263.29, ALogP 1.81, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)NC2CC2c2ccccc2)cc1
InChIKey: FHLMWCQAIOTWHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 345.42, ALogP 1.69, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): N#Cc1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12
InChIKey: DXOAWJNLBQVVMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.39, ALogP 1.67, HBA 7, HBD 2, PSA 140.68, QED 0.55
Compound (SMILES): Cn1c(N2N=C(c3ccc(Cl)cc3)CC2c2cccs2)nc2ccccc2c1=O
InChIKey: UKVIVIIAPCXOOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 27560 nM (pChEMBL 4.559999942779541)
Descriptors: MW 420.93, ALogP 5, HBA 6, HBD 0, PSA 50.49, QED 0.47
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3cccs3)C2)cc1
InChIKey: NPGNQYCGVMCDOM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 15230 nM (pChEMBL 4.820000171661377)
Descriptors: MW 416.51, ALogP 4.36, HBA 7, HBD 0, PSA 59.72, QED 0.5
Compound (SMILES): Cn1c(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)nc2ccccc2c1=O
InChIKey: DFPSNZGMYXFTMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.86, ALogP 4.54, HBA 6, HBD 0, PSA 63.63, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RVBIHRGXDKNPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.42, ALogP 0.29, HBA 5, HBD 2, PSA 126.64, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: GQRCHISWJAAWLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 394.91, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RXAAVLURIXEENO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.39, ALogP 0.95, HBA 4, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: VFGXLFIRGCNKSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 490.63, ALogP 2.9, HBA 8, HBD 2, PSA 124.15, QED 0.3
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChIKey: KFVUFODCZDRVSS-XGBBNYNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) by DAS-ELISA
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.46, ALogP 4.44, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1
InChIKey: WLLKPDBSPXZCTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (head/neck carcinoma) cell line proliferation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.55, ALogP 3.15, HBA 7, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]
InChIKey: BCYAVSRUQADSRS-UHFFFAOYSA-J
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.28, ALogP 3.36, HBA 2, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]
InChIKey: VMSILBALFMKMLR-UHFFFAOYSA-J
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.27, ALogP 4.38, HBA 2, HBD 4, PSA 115.06, QED 0.48
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: ZPHMRIWLWFAYMB-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.35, ALogP 3.33, HBA 4, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O
InChIKey: QHDIXGPUTSAIJX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 539.6, ALogP 0.13, HBA 10, HBD 3, PSA 172.39, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3ccco3)C2)cc1
InChIKey: RDFLQJHKCILDSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 400.44, ALogP 3.89, HBA 7, HBD 0, PSA 72.86, QED 0.52
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccccc2)nc2ccccc2c1=O
InChIKey: HXXOPBABZWRPHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 4.29, HBA 5, HBD 0, PSA 50.49, QED 0.53
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: NXQSUKTZOSVMPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 18430 nM (pChEMBL 4.730000019073486)
Descriptors: MW 414.9, ALogP 4.94, HBA 5, HBD 0, PSA 50.49, QED 0.48
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2cccc(Cl)c2)nc2ccccc2c1=O
InChIKey: KUKFIJAZIBHMHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.9, ALogP 4.94, HBA 5, HBD 0, PSA 50.49, QED 0.48
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: SPEQBPSZWOMRLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (head/neck carcinoma) cell line proliferation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 466.97, ALogP 3.96, HBA 7, HBD 2, PSA 93.21, QED 0.41
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: LBNUOQAEVSXSSE-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus CrtM
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.36, ALogP 3.07, HBA 3, HBD 3, PSA 111.9, QED 0.51
Compound (SMILES): NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIKey: ITADELAVAWJACR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 467.51, ALogP 1.54, HBA 7, HBD 4, PSA 156.27, QED 0.45
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2nc3ccccc3c(=O)n2C)cc1
InChIKey: GJVGEBNKLKJRMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.48, ALogP 4.6, HBA 5, HBD 0, PSA 50.49, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2nc3ccccc3c(=O)n2C)cc1
InChIKey: ZWLSGCSOGXPGCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 4.3, HBA 6, HBD 0, PSA 59.72, QED 0.5
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccc(Br)cc2)nc2ccccc2c1=O
InChIKey: BDJWWNSBQCHNKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 459.35, ALogP 5.05, HBA 5, HBD 0, PSA 50.49, QED 0.43
Compound (SMILES): Cn1c(=S)[nH]c2ccccc2c1=O
InChIKey: NVINMHFLRZHVKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 78340 nM (pChEMBL 4.110000133514404)
Descriptors: MW 192.24, ALogP 1.6, HBA 3, HBD 1, PSA 37.79, QED 0.64
Compound (SMILES): Cn1c(NN)nc2ccccc2c1=O
InChIKey: BQDOAXFBKRUNTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 18580 nM (pChEMBL 4.730000019073486)
Descriptors: MW 190.21, ALogP 0.22, HBA 5, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
InChIKey: HQIDPEYTETUCNF-XVFCMESISA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic ribonuclease A assessed as enzyme activity by spectrophotometric method pH 6
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
InChIKey: FOGRQMPFHUHIGU-XVFCMESISA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic ribonuclease A assessed as enzyme activity by spectrophotometric method pH 6
Measurement: Ki = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIKey: ANUSOIHIIPAHJV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.17, ALogP 4.56, HBA 3, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): c1ccc(SSc2ccccc2)cc1
InChIKey: GUUVPOWQJOLRAS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.35, ALogP 4.49, HBA 2, HBD 0, PSA 0, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: NIXIHSCMKWWEOU-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 353.44, ALogP 3.25, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: WIUDGBCTJVXBCM-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.53, ALogP 2.87, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
InChIKey: RFAXLXKIAKIUDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Inhibition of full length PAK5 (unknown origin) expressed in HEK293 cells assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP and [32P]-gamma-ATP addition measured after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: LAYLTVRTYJGALT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): COc1cc(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc(OC)c1OC
InChIKey: RAHJYUHWGCMOFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.35, ALogP 4.66, HBA 7, HBD 3, PSA 107.31, QED 0.35
Compound (SMILES): CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SLNWRDWGFHZRAQ-WOUKDFQISA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 294.32, ALogP -1.41, HBA 9, HBD 3, PSA 122.55, QED 0.63
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PQKHESYTSKMWFP-WZJCLRDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 454.52, ALogP 1.17, HBA 7, HBD 3, PSA 108.33, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: VZDYOAZXFPOIMZ-YYBLBLTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1116.34
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
InChIKey: NHRWXABMYGAAGY-HFPFUKKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 64.46 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
InChIKey: SMFXJVGXBWOXKN-FSTJURTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 40.78 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
InChIKey: SMFXJVGXBWOXKN-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 191.98 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-FSTJURTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 186.64 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): Br.CCC(NC(C)=N)c1ccccc1
InChIKey: LSKRHRPOJIIEGL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 176.26, ALogP 2.72, HBA 1, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 277.51 nM (pChEMBL 6.559999942779541)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-YSAQZOOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-XAWVUDGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 15.42 nM (pChEMBL 7.809999942779541)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
InChIKey: WDQOOADNNFTBPT-YSAQZOOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 148.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
InChIKey: WDQOOADNNFTBPT-XAWVUDGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): C=CCONC(=O)[C@@H]1[C@@H](C)N(C(C)=O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: DDFFKEPNXVTRCY-DVECYGJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.61, ALogP 2.42, HBA 6, HBD 1, PSA 105.25, QED 0.32
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NZZSASYPSJNFGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI CRF01 A_E s93JP-NH1 reverse transcriptase RNase H activity by real time monitoring assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 348.36, ALogP 2.43, HBA 6, HBD 1, PSA 111.68, QED 0.5
Compound (SMILES): O=C(OCC(=O)N(CC1CCCO1)c1nc(-c2ccc(Br)cc2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: ZLVANECEZQYXPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI CRF01 A_E s93JP-NH1 reverse transcriptase RNase H activity by real time monitoring assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 536.36, ALogP 4.44, HBA 9, HBD 0, PSA 125.01, QED 0.24
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1
InChIKey: JPHBARUGZJTJNG-ZUPNAIMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 32.19 nM (pChEMBL 7.489999771118164)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1
InChIKey: JPHBARUGZJTJNG-ZHRQHTTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 11.61 nM (pChEMBL 7.929999828338623)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIKey: XZQMGGFIVXLGME-MFYRZQASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 8.36 nM (pChEMBL 8.079999923706055)
Descriptors: MW 496.61, ALogP 3.91, HBA 5, HBD 3, PSA 82.03, QED 0.51
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-CXAGYDPISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1ccccn1)NO
InChIKey: AIVHKZVAUIOORN-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.47, ALogP 3.78, HBA 5, HBD 2, PSA 80.04, QED 0.28
Compound (SMILES): Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: MNTZTXLUYBQSMI-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.38, ALogP 2.88, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: DCKNNFTZFHMFSY-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of radioligand from EP1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: QTMBBULSCLIQGT-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of radioligand from EP1 receptor
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): FC(F)(F)c1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1Cl
InChIKey: LGCGYTIFFVJNEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.83, ALogP 5.61, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl
InChIKey: CLPYYDKRPOBAJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.83, ALogP 5.61, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): Clc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl
InChIKey: ISDSFZBSRDZQFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 396.28, ALogP 5.25, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1C(F)(F)F
InChIKey: RPXAVKZRWOMBEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 409.42, ALogP 5.27, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: ZUIGWVKXPZANDI-MJCUULBUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.64, ALogP 3.05, HBA 4, HBD 4, PSA 107.53, QED 0.46
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: RRIUEDKJQUUCSB-AANPDWTMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.67, ALogP 3.44, HBA 4, HBD 4, PSA 107.53, QED 0.44
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-FYYLOGMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 608.1, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C)CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: GSESNHFRHOZYJR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 541.61, ALogP 6.01, HBA 7, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: OEUQPIPNLAICFE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: QDPMNNPASKMUCE-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.88, ALogP 3.85, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): COC(=O)[C@](C)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: ATLBWTISZKGUSO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.91, ALogP 3.94, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BUJFSGHBPYJFOP-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.93, ALogP 4.47, HBA 4, HBD 1, PSA 76.23, QED 0.47
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1
InChIKey: XFCBZLRZOYZTSH-GIPWTMENSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.87, ALogP 3.99, HBA 4, HBD 1, PSA 76.23, QED 0.62
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Br)c1
InChIKey: HTTQXFNNULAJHM-GIPWTMENSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.77, ALogP 4.61, HBA 4, HBD 1, PSA 76.23, QED 0.53
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccnc1
InChIKey: WWRWMFVFGCQTFC-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.65
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccn1
InChIKey: TWQMTZMVDLJNNX-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.65
Compound (SMILES): CN(C)c1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: IPFQNBHHJCPINI-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 1, PSA 92.09, QED 0.46
Compound (SMILES): Cc1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: QZUURSVVTAUZTJ-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): Cc1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1C(F)(F)F
InChIKey: GLODNFWHCDAVLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.42, ALogP 5.27, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: MWTCMQXTURNBFI-HZCBDIJESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 537.67, ALogP 3.94, HBA 9, HBD 3, PSA 122.8, QED 0.3
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(C)=O)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: PXOJXTKZVIEYLV-RQNOJGIXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 579.71, ALogP 4.2, HBA 9, HBD 2, PSA 131.08, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: IWSFWGQTDDJZPR-RQNOJGIXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 609.74, ALogP 4.81, HBA 10, HBD 2, PSA 140.31, QED 0.27
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(=O)N(C)C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: FHQQNAHMJMQUKJ-RQNOJGIXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 608.75, ALogP 4.33, HBA 9, HBD 2, PSA 134.32, QED 0.29
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: JHZWEYCWMPNVEC-DIVCQZSQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 609.78, ALogP 4.69, HBA 10, HBD 2, PSA 123.24, QED 0.22
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: BJSZKHZJEOKFJO-DIVCQZSQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 591.76, ALogP 5.06, HBA 9, HBD 2, PSA 114.01, QED 0.26
Compound (SMILES): Cc1cccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)cc2C)c1C(=O)N1Cc2ccccc2C[C@@H]1CO
InChIKey: PKQWGZFPCGTPLJ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.67, ALogP 6.03, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIKey: VKXYLXZLODSKCD-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)(C[C@H]1CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1)C(N)=O
InChIKey: IHCALAXDURTKCT-WIRVKHDMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay in presence of human serum albumin
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.53, ALogP 4.52, HBA 3, HBD 2, PSA 83.63, QED 0.64
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F
InChIKey: TXSGIOUUDTVDCZ-VPKVUBIPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay in presence of human serum albumin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.52, ALogP 4.28, HBA 3, HBD 2, PSA 83.63, QED 0.65
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C#N)CC3)CC2)cc1)C(F)(F)F
InChIKey: WMPWYZOZCDRMIX-NRFANRHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay in presence of human serum albumin
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.49, ALogP 3.83, HBA 4, HBD 1, PSA 67.57, QED 0.74
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: UYJWJPAEASSWOT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 542.6, ALogP 6.59, HBA 7, HBD 1, PSA 92.59, QED 0.26
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WUCULNIWKNLKMF-IPQOISQHSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 500.83, ALogP 5.64, HBA 4, HBD 1, PSA 76.23, QED 0.47
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: YJSNRRWHVBEGIG-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.39, ALogP 4.99, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1Cl
InChIKey: GVGFPQNEINNGIL-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.39, ALogP 4.99, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1OC
InChIKey: GYQVWNOSYMGCOY-FATZIPQQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.97, ALogP 4.34, HBA 5, HBD 1, PSA 85.46, QED 0.57
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)nc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: QUJZEJMHCCGRNR-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.51
Compound (SMILES): CNC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: OESYIXZKTVZBJV-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.89, ALogP 3.42, HBA 3, HBD 2, PSA 79.03, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: ULNCPHZNOMRNFX-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.92, ALogP 3.76, HBA 3, HBD 1, PSA 70.24, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)[C@](F)(c1nnco1)[C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: OUYZAPGHALHUNN-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 431.88, ALogP 4.22, HBA 5, HBD 1, PSA 88.85, QED 0.52
Compound (SMILES): CN(C)c1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: LIBSEWDVSYHTJA-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 1, PSA 92.09, QED 0.46
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCCC3
InChIKey: XBEYMPQYMQFLBW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 387.4, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: FLRYWTWLHWACRP-GRWTVWFQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.49, ALogP 5.18, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F
InChIKey: FAVXIEFZKPJZRT-NRFANRHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay in presence of human serum albumin
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 453.51, ALogP 2.79, HBA 4, HBD 2, PSA 86.87, QED 0.66
Compound (SMILES): COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: KPQLWJWAGXJIST-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.35, ALogP 4.89, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(F)c1
InChIKey: TUWUXPOHUVIUKC-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.89, ALogP 4.38, HBA 4, HBD 1, PSA 76.23, QED 0.59
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(OC)c1
InChIKey: MBYSDJHWBSSHJB-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 451.9, ALogP 3.86, HBA 5, HBD 1, PSA 85.46, QED 0.6