lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1
InChIKey: DSMAYKYXHOGICG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.3, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: TVNCLEMLTQVHDY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: JIXUFNPVCLBVDU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2cccnc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BTNSKYZYJVZFJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2ccccn2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IXTGDXLZCDARRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: ZIHIDNWPEZFEMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: WFKBKGKEWUKRGP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP 6.68, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Mechanism based inhibition of human cytochrome P450 2E1 measured in vivo
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: WJBVKTYQLWGNGE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6 (unknown origin) at 1 uM
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 269.31, ALogP 2.7, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): COc1ccc(C(C)=O)c(O)c1
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 166.18, ALogP 1.6, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Nc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: TWNISLQLWKPWDI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.46, ALogP 3.57, HBA 8, HBD 2, PSA 93.79, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: ZWWMEDURALZMEV-NSHDSACASA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Inhibition of [125I]-VEGF-A165 binding to NPR1 (unknown origin) transfected in HUVECs incubated for 2 hrs by plate reader analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.58, ALogP 1, HBA 9, HBD 6, PSA 200.25, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: OINCRSHJNMRVSX-YRNVUSSQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by liquid scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.54, ALogP 5.03, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): CCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: IZKNYADXWAWXCN-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]bombesin from human bombesin BB2 receptor expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 5.22, HBA 3, HBD 3, PSA 86.21, QED 0.41
Compound (SMILES): COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: PIEMRKVLYXWKFP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Binding affinity to human CCR6 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC
InChIKey: YTIWDXUZCLTCIF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.59, ALogP 5.05, HBA 7, HBD 2, PSA 88.86, QED 0.44
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
InChIKey: WCUAFHYQNZBNRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.97, ALogP 3.74, HBA 7, HBD 2, PSA 110.69, QED 0.53
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(=O)O)ccc4o3)CC2)cc(OCC)c1Cl
InChIKey: DDDLCIAZEXUUFD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.96, ALogP 5.05, HBA 7, HBD 2, PSA 97.06, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl
InChIKey: MUGBUVZHEILUBD-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.9, ALogP 4.65, HBA 6, HBD 2, PSA 87.83, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc(OCC)c1F
InChIKey: GPUPSEARQVSUKB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 4.54, HBA 7, HBD 2, PSA 97.06, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in HEK293 cells assessed as reduction in S6K phosphorylation at T389 residue incubated for 30 mins in presence of Mg/ATP by immunoprecipitation assay
Measurement: IC50 ~ 10 nM (pChEMBL 8)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PAQGKQJWHLLQLF-OCPYPIDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of PTP1B mediated pNPP hydrolysis by Lineweaver-Burke plot analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 676.8, ALogP 5.14, HBA 11, HBD 7, PSA 203.44, QED 0.06
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity to rat GABRA1,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA1) new assay type
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1
InChIKey: GSIRAOVJCFHRIN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.59, ALogP 4.48, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: GHHKXCCOHHVPRP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.57, ALogP 3.6, HBA 5, HBD 2, PSA 87.32, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1
InChIKey: OSRBIQHRPHNLEN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 3.93, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5HT6 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2[125I])cc1
InChIKey: WGIPGQAPFNVWIX-XXFZXMJFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 527.37, ALogP 4.15, HBA 6, HBD 1, PSA 83.18, QED 0.5
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: FGDRZTODQLVQGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): N#CCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RFPTXMLFYMYJSO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 cytoplasmic domain (833 to 1187 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: DHHDEHNHEBYRPQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 342.47, ALogP 2.54, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of radiolabeled 1-anilinonaphthalene 8-sulfonic acid from LFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometry
Measurement: Ki = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Biochemical Binding Assay: Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the binding affinity and inhibition activities of CYT-0387 to Type-I BMPR-kinases (ALK2, ALK3, and ALK6) were conducted. Transforming growth factor beta receptor 1 (TGFBR1, ALK5) was used as a control to determine the selectivity to Type-I BMPR-kinases.
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: GRSFKJZRDUZQPW-ONUMYQOESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 437.93, ALogP 3.12, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of Tak1/Tab1 (unknown origin) assessed as inhibition of Tak1 kinase activity preincubated for 30 mins followed by addition of MBP protein and ATP and measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inactivation rate (Ki) for human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FDVIZOQPGHRQNB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 4.86, HBA 7, HBD 1, PSA 68.99, QED 0.52
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIKey: HIQKQNMARNQIET-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 6.1, HBA 1, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: NGZGPRMVYQEQTB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.9, ALogP 4.65, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCCc2cccnc2)C1
InChIKey: ALFVRYXSTFHIKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.78, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nc[nH]c3c2)C1
InChIKey: GMTQAOXNCHJFPF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3.87, HBA 2, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nccnc3c2)C1
InChIKey: DFXLYUBDPQCNSA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.94, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-GAIPPQHRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: UUJAMNFWDAPMSE-MFCMXAAESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 4.31, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SCQHVECWBAHHHV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 4.38, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YTDWKPSJWUXUKF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 5.16, HBA 2, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: CXIKGNQQHDCIPP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.93, ALogP 5.55, HBA 2, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: PLHSBHYVGMRRQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 5.21, HBA 2, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCO)(c2ccccc2)C1
InChIKey: RIFYAWGYIHDAHH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 4.29, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1
InChIKey: YVZSCJHEMPRIEE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 4.68, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: NDVUCAXUMZGNKP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.17, HBA 2, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): CN(C)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SQMRZYILEJFWLA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCC2=NNNN2)(c2ccccc2)C1
InChIKey: DAHUROVPPIYTLI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.93, ALogP 3.61, HBA 5, HBD 4, PSA 80.79, QED 0.6
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NC1=NNNN1
InChIKey: PKPQLLBQJIRCMS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.95, ALogP 2.69, HBA 6, HBD 5, PSA 109.89, QED 0.48
Compound (SMILES): CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: ANRFQNJNXPRQGM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 4.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YWSWCOZFNGPLJG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442, ALogP 5.55, HBA 2, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1
InChIKey: RPEDWPSRPWEPAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.99, ALogP 4.54, HBA 3, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WAFKWVRPHCVAGK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2cccc(C(F)(F)F)c2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BGFWYEFBAHLCNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1
InChIKey: DSMAYKYXHOGICG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.3, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: TVNCLEMLTQVHDY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: JIXUFNPVCLBVDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2cccnc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BTNSKYZYJVZFJC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2ccccn2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IXTGDXLZCDARRX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: WFKBKGKEWUKRGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP 6.68, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation and erythromycin N-demethylation
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): COc1ccc(C(C)=O)c(O)c1
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 166.18, ALogP 1.6, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Nc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: TWNISLQLWKPWDI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 233.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 367.46, ALogP 3.57, HBA 8, HBD 2, PSA 93.79, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: ZWWMEDURALZMEV-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of recombinant human biotinylated VEGF-165A expressed in HEK293 cells binding to immobilized recombinant full length human FC-tagged NRP1 (chimera active) expressed in HEK293 cells using TMB as substrate incubated for 2 hrs followed by substrate addition by competitive ELISA
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 497.58, ALogP 1, HBA 9, HBD 6, PSA 200.25, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: PIEMRKVLYXWKFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 31910 nM (pChEMBL 4.5)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to human CXCR4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC
InChIKey: YTIWDXUZCLTCIF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.59, ALogP 5.05, HBA 7, HBD 2, PSA 88.86, QED 0.44
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABA-A alpha3 (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl
InChIKey: MUGBUVZHEILUBD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.9, ALogP 4.65, HBA 6, HBD 2, PSA 87.83, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in HEK293 cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 30 mins in presence of Mg/ATP by immunoprecipitation assay
Measurement: IC50 ~ 10 nM (pChEMBL 8)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293-A cells membrane vesicles assessed inhibition of ABCG2-mediated urate transport activity by rapid filtration technique
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human GABRA2,GABRB3,GABRG2 in recombinant human GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (human GABRA2) new assay type
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1
InChIKey: GSIRAOVJCFHRIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.59, ALogP 4.48, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1
InChIKey: OSRBIQHRPHNLEN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.6, ALogP 3.93, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2[125I])cc1
InChIKey: WGIPGQAPFNVWIX-XXFZXMJFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor by scintillation counting
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 527.37, ALogP 4.15, HBA 6, HBD 1, PSA 83.18, QED 0.5
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: DHHDEHNHEBYRPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 342.47, ALogP 2.54, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biochemical Binding Assay: Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the binding affinity and inhibition activities of CYT-0387 to Type-I BMPR-kinases (ALK2, ALK3, and ALK6) were conducted. Transforming growth factor beta receptor 1 (TGFBR1, ALK5) was used as a control to determine the selectivity to Type-I BMPR-kinases.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: GRSFKJZRDUZQPW-ONUMYQOESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 437.93, ALogP 3.12, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Binding affinity to BIKE (unknown origin) assessed as dissociation constant
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIKey: HIQKQNMARNQIET-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 6.1, HBA 1, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCCc2cccnc2)C1
InChIKey: ALFVRYXSTFHIKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.78, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nc[nH]c3c2)C1
InChIKey: GMTQAOXNCHJFPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3.87, HBA 2, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nccnc3c2)C1
InChIKey: DFXLYUBDPQCNSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.94, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-GAIPPQHRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: UUJAMNFWDAPMSE-MFCMXAAESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 4.31, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SCQHVECWBAHHHV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 4.38, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YTDWKPSJWUXUKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 5.16, HBA 2, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: CXIKGNQQHDCIPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.93, ALogP 5.55, HBA 2, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: PLHSBHYVGMRRQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 5.21, HBA 2, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCO)(c2ccccc2)C1
InChIKey: RIFYAWGYIHDAHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 4.29, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1
InChIKey: YVZSCJHEMPRIEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 4.68, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: NDVUCAXUMZGNKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.17, HBA 2, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): CN(C)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SQMRZYILEJFWLA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCC2=NNNN2)(c2ccccc2)C1
InChIKey: DAHUROVPPIYTLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 412.93, ALogP 3.61, HBA 5, HBD 4, PSA 80.79, QED 0.6