lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human recombinant S1P2 receptor expressed in HEK cells by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Noncompetitive inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Noncompetitive inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-JRTLGTJJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-DNQXCXABSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 479.99, ALogP 2.03, HBA 5, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZXWBEPIEIMDBRM-UHFFFAOYSA-N
Target: High affinity immunoglobulin gamma Fc receptor I (SINGLE PROTEIN), Homo sapiens
UniProt: P12314
Assay: Inhibition of IGFR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5HT3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.27, ALogP 2.83, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  985 nM (pChEMBL 6.006999969482422)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using Coumarin as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human recombinant S1P3 receptor expressed in HEK cells by scintillation counting
Measurement: IC50 = 2068 nM (pChEMBL 5.679999828338623)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Noncompetitive inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Noncompetitive inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-JRTLGTJJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.99, ALogP 2.03, HBA 5, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of dopamine D1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.27, ALogP 2.83, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human recombinant S1P4 receptor expressed in CHO cells by scintillation counting
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Noncompetitive inhibition of EGFR after 30 mins by chemiluminescence ELISA in presence of 50 uM ATP
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Noncompetitive inhibition of EGFR after 30 mins by chemiluminescence ELISA in presence of 50 uM ATP
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-DNQXCXABSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 10 mins followed by NADPH addition measured after 20 mins
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from human recombinant S1P5 receptor expressed in CHO cells by scintillation counting
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Noncompetitive inhibition of IGF1R after 30 mins by chemiluminescence ELISA in presence of 50 uM ATP
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Noncompetitive inhibition of IGF1R after 30 mins by chemiluminescence ELISA in presence of 50 uM ATP
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-DNQXCXABSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes using Vivid OOMR substrate red measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Noncompetitive inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA in presence of 50 uM ATP
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Noncompetitive inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA in presence of 50 uM ATP
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculosomes using Vivid EOMCC substrate blue measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Noncompetitive inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA in presence of 50 uM ATP
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Noncompetitive inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA in presence of 50 uM ATP
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 433.36 nM (pChEMBL 6.360000133514404)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes using Vivid DBOMF substrate green measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Noncompetitive inhibition of EGFR after 30 mins by chemiluminescence ELISA in presence of 250 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Noncompetitive inhibition of EGFR after 30 mins by chemiluminescence ELISA in presence of 250 uM ATP
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]rilamine from human histamine H1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes using Vivid BOMR substrate red measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Noncompetitive inhibition of IGF1R after 30 mins by chemiluminescence ELISA in presence of 250 uM ATP
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Noncompetitive inhibition of IGF1R after 30 mins by chemiluminescence ELISA in presence of 250 uM ATP
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]aminopotentidine from human histamine H2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes using Vivid BOMCC substrate blue measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Noncompetitive inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA in presence of 250 uM ATP
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Noncompetitive inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA in presence of 250 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in baculosomes using Vivid EOMCC substrate blue measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Noncompetitive inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA in presence of 250 uM ATP
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Noncompetitive inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA in presence of 250 uM ATP
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4387 nM (pChEMBL 5.360000133514404)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3727 nM (pChEMBL 5.429999828338623)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49