lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC23)C1(C)C
InChIKey: HNFPPWVGLWDXQQ-RVSBZHOXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 512.64, ALogP 5.94, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(O)cc1
InChIKey: ICDMLAQPOAVWNH-HAAQQRBASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.66, ALogP 6.45, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: VUVDCHYZIDWNFN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.42, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): COc1cc2c(cc1O)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: PLEOQAHCVRVCDL-ZDUSSCGKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3OC)c2c1
InChIKey: VHVYRHXPDKAXIW-UHFFFAOYSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: GRJCQPUBLJCELA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): COc1cccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)c1
InChIKey: BUAZWNCFWAZJLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.53, HBA 5, HBD 0, PSA 51.39, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(N(C)Cc3ccco3)ncn2)c1
InChIKey: NPJGEKDYVYMVJK-UHFFFAOYSA-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 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: FSZXGAJMNDZPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.52, ALogP 2.33, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccnc3)n2)c1
InChIKey: CUCAHHHOAQSGHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: ILBSGDVIGSJDGI-UHFFFAOYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.45, ALogP 0.92, HBA 9, HBD 1, PSA 94.4, QED 0.66
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1
InChIKey: PECYZRODJXBYSY-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.37, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3c(Cl)cccc3Cl)s2)cc1.[Cl-]
InChIKey: BQOXWTWXGDCHGV-UHFFFAOYSA-M
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 427.38, ALogP 6.7, HBA 3, HBD 1, PSA 28.8, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(O)cc1
InChIKey: ICDMLAQPOAVWNH-HAAQQRBASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 431.66, ALogP 6.45, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: VUVDCHYZIDWNFN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.42, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): COc1cc2c(cc1O)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: PLEOQAHCVRVCDL-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3OC)c2c1
InChIKey: VHVYRHXPDKAXIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: GRJCQPUBLJCELA-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): COc1cccc(-c2cc(N(C)Cc3ccco3)ncn2)c1
InChIKey: NPJGEKDYVYMVJK-UHFFFAOYSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: FSZXGAJMNDZPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.52, ALogP 2.33, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1
InChIKey: PECYZRODJXBYSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.37, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3c(Cl)cccc3Cl)s2)cc1.[Cl-]
InChIKey: BQOXWTWXGDCHGV-UHFFFAOYSA-M
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.38, ALogP 6.7, HBA 3, HBD 1, PSA 28.8, QED 0.36
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC23)C1(C)C
InChIKey: HNFPPWVGLWDXQQ-RVSBZHOXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 512.64, ALogP 5.94, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: VUVDCHYZIDWNFN-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.42, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3OC)c2c1
InChIKey: VHVYRHXPDKAXIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: GRJCQPUBLJCELA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: FSZXGAJMNDZPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.52, ALogP 2.33, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1
InChIKey: PECYZRODJXBYSY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.37, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3c(Cl)cccc3Cl)s2)cc1.[Cl-]
InChIKey: BQOXWTWXGDCHGV-UHFFFAOYSA-M
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3124 nM (pChEMBL 5.5)
Descriptors: MW 427.38, ALogP 6.7, HBA 3, HBD 1, PSA 28.8, QED 0.36
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC23)C1(C)C
InChIKey: HNFPPWVGLWDXQQ-RVSBZHOXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 512.64, ALogP 5.94, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: VUVDCHYZIDWNFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.42, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: GRJCQPUBLJCELA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: FSZXGAJMNDZPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.52, ALogP 2.33, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3c(Cl)cccc3Cl)s2)cc1.[Cl-]
InChIKey: BQOXWTWXGDCHGV-UHFFFAOYSA-M
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 427.38, ALogP 6.7, HBA 3, HBD 1, PSA 28.8, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: FSZXGAJMNDZPGZ-UHFFFAOYSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 458.52, ALogP 2.33, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: FSZXGAJMNDZPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.52, ALogP 2.33, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DQHMTWAVBRLUSK-FLYBRSFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC(C)Cn1cc(-c2ccccc2)nc1-c1nonc1N
InChIKey: ILJNSSZIEPAUIQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.33, ALogP 2.84, HBA 6, HBD 1, PSA 82.76, QED 0.8
Compound (SMILES): Cc1cn(CC(C)C)c(-c2nonc2N)n1
InChIKey: VJPQVJGSYWEPEZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 221.26, ALogP 1.48, HBA 6, HBD 1, PSA 82.76, QED 0.85
Compound (SMILES): CC(C)Cn1cc(C#N)nc1-c1nonc1N
InChIKey: RIQVGHLUYJLYMD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 232.25, ALogP 1.04, HBA 7, HBD 1, PSA 106.55, QED 0.85
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CN3CCN(CCC(F)(F)F)CC3)nc3ccccc3c2=O)cc1
InChIKey: KLHKGNPUOPBYAP-XMMPIXPASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 622.69, ALogP 4.84, HBA 8, HBD 0, PSA 83.8, QED 0.24
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3nc4cc(C(F)(F)F)ccc4[nH]3)nc3ccccc3c2=O)cc1
InChIKey: FDELMZGVMWNEIA-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 626.64, ALogP 6.41, HBA 7, HBD 1, PSA 106, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cn3cnc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: NPGXLLTWWYCRON-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.58, ALogP 5.18, HBA 8, HBD 0, PSA 95.14, QED 0.24
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cn3)nc3ccccc3c2=O)cc1
InChIKey: OWCOPWKKDLXFLV-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.6, ALogP 5.93, HBA 7, HBD 0, PSA 90.21, QED 0.21
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CCc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: XHIISXSXIRAPPG-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 600.64, ALogP 6.92, HBA 6, HBD 0, PSA 77.32, QED 0.17
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: SYMQDIKKGNQRQD-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.61, ALogP 6.53, HBA 6, HBD 0, PSA 77.32, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1
InChIKey: LNYMTXHURXCJML-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 543.63, ALogP 5.38, HBA 7, HBD 0, PSA 101.11, QED 0.25
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc3ccccc3c2=O)cc1
InChIKey: HMVZNFVEZACBSL-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 596.71, ALogP 4.92, HBA 8, HBD 0, PSA 111.46, QED 0.23
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1
InChIKey: QJUXDJQLUSNQNQ-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 554.6, ALogP 5.79, HBA 6, HBD 0, PSA 77.32, QED 0.23
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(F)c(F)c(F)c3)nc3ccccc3c2=O)cc1
InChIKey: BYEWCQUFFQUXQI-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.59, ALogP 5.93, HBA 6, HBD 0, PSA 77.32, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: BHIMXMNPLZLBIP-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 654.61, ALogP 7.55, HBA 6, HBD 0, PSA 77.32, QED 0.15
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIKey: MDUDOFNUDFFGJJ-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 620.6, ALogP 6.55, HBA 7, HBD 0, PSA 86.55, QED 0.16
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIKey: LCGLZAGQYATEKB-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.6, ALogP 6.67, HBA 6, HBD 0, PSA 77.32, QED 0.18
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: XMRGQUDUVGRCBS-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 605.59, ALogP 6.06, HBA 7, HBD 0, PSA 90.21, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3cnccc3c2=O)cc1
InChIKey: VQPUBBVCOXCFFH-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 605.59, ALogP 6.06, HBA 7, HBD 0, PSA 90.21, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3cccnc3c2=O)cc1
InChIKey: HZBSMYJCQCSUFI-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 605.59, ALogP 6.06, HBA 7, HBD 0, PSA 90.21, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3nccnc3c2=O)cc1
InChIKey: FJBMZTBNIVSUPR-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 606.58, ALogP 5.46, HBA 8, HBD 0, PSA 103.1, QED 0.21
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cc(C)no3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: APNHVWQATLNLSM-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.58, ALogP 5.97, HBA 8, HBD 0, PSA 103.35, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C[C@H]3CCCN3C(C)C)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: NWQJFPWWHYXJHA-RCZVLFRGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 639.69, ALogP 6.34, HBA 7, HBD 0, PSA 80.56, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C[C@@H]3CCCN3C(C)C)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: NWQJFPWWHYXJHA-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 639.69, ALogP 6.34, HBA 7, HBD 0, PSA 80.56, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C[C@H]3CCCN3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: HDCXGXDRQPWEAJ-TZIWHRDSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 597.61, ALogP 5.22, HBA 7, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(CC3CCN(C)CC3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: CRCUNMKTEAUDDB-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 625.67, ALogP 5.81, HBA 7, HBD 0, PSA 80.56, QED 0.22
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C(=O)Cc3ccc(F)c(C(F)(F)F)c3)C3CCN(C(C)C)CC3)nc3ncccc3c2=O)cc1
InChIKey: BRLVSSNAGZDESC-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 639.69, ALogP 6.34, HBA 7, HBD 0, PSA 80.56, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C(=O)Cc3ccc(F)c(C(F)(F)F)c3)C3CCN(C(C)=O)CC3)nc3ncccc3c2=O)cc1
InChIKey: UMPOLIDBEYVKNE-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 639.65, ALogP 5.48, HBA 7, HBD 0, PSA 97.63, QED 0.24
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C(=O)Cc3ccc(F)c(C(F)(F)F)c3)C3CCOCC3)nc3ncccc3c2=O)cc1
InChIKey: OKJKFRMADNUCPQ-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 598.6, ALogP 5.65, HBA 7, HBD 0, PSA 86.55, QED 0.24
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: VVYFZQDLBZOECM-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 634.65, ALogP 4.9, HBA 8, HBD 0, PSA 111.46, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3ccc[n+]([O-])c3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: DMBGCHREERYYSP-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 619.6, ALogP 5.04, HBA 8, HBD 0, PSA 113.49, QED 0.16
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CCCNC2CC2=O)CC1.O=C(O)C(F)(F)F
InChIKey: UYUFHZGWEKHFJO-FUISWZMFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 380.52, ALogP -0.63, HBA 8, HBD 2, PSA 105.7, QED 0.33
Compound (SMILES): N#Cc1cc(CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)ccc1-c1ccccc1.O=C(O)C(F)(F)F
InChIKey: VVJJCLYZTMCDCO-GNAFDRTKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 460.61, ALogP 2.79, HBA 7, HBD 1, PSA 100.39, QED 0.52
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(N)=O)CC1.O=C(O)C(F)(F)F
InChIKey: VZVRLNGVRILFID-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.43, ALogP -1.46, HBA 7, HBD 2, PSA 119.69, QED 0.47
Compound (SMILES): COCCNC(=O)CN1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1.O=C(O)C(F)(F)F
InChIKey: LZIYEKBYNROVRV-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 384.51, ALogP -1.19, HBA 8, HBD 2, PSA 114.93, QED 0.31
Compound (SMILES): Cc1nc(Nc2ccc(CCNc3ncnc4ccsc34)cc2)[nH]c1C
InChIKey: OPEMEJXYSKVLOB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 364.48, ALogP 4.43, HBA 6, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): c1ccc(-c2c[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)n2)cc1
InChIKey: HYGFNNIRFIBOQY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 5.48, HBA 6, HBD 3, PSA 78.52, QED 0.33
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3ccc(CCNc4ncnc5ccsc45)cc3[nH]2)c1
InChIKey: AHPOODNBWXPMQB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.48, ALogP 5.98, HBA 6, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)no1
InChIKey: MAMKLAWALATLAJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 392.46, ALogP 4.8, HBA 4, HBD 3, PSA 96.26, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)C3CCNCC3)cc2)no1
InChIKey: GEVFRUIWDNZICZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 4, PSA 108.29, QED 0.64
Compound (SMILES): COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: AVIUTYMRHHBXPB-UXXRCYHCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.32, ALogP -0.92, HBA 8, HBD 4, PSA 125.68, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: IRLNKOAURQPXIQ-LTRJMQNCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.43, ALogP -2.46, HBA 12, HBD 6, PSA 184.6, QED 0.23
Compound (SMILES): COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: IDZZECHGWAZTIB-NYBIBFQCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.43, ALogP -2.46, HBA 12, HBD 6, PSA 184.6, QED 0.24
Compound (SMILES): CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1
InChIKey: ICNXLCSJEDSWTK-UIOOFZCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.78, ALogP 5.3, HBA 9, HBD 2, PSA 105.68, QED 0.19
Compound (SMILES): CCN(C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: ICNXLCSJEDSWTK-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 593.78, ALogP 5.3, HBA 9, HBD 2, PSA 105.68, QED 0.19
Compound (SMILES): CCN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1
InChIKey: ICNXLCSJEDSWTK-CLJLJLNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 593.78, ALogP 5.3, HBA 9, HBD 2, PSA 105.68, QED 0.19
Compound (SMILES): CC(C)CN(C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1
InChIKey: INGULWRLHYWXJR-NSOVKSMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 621.83, ALogP 5.93, HBA 9, HBD 2, PSA 105.68, QED 0.16
Compound (SMILES): CC(C)CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: INGULWRLHYWXJR-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 621.83, ALogP 5.93, HBA 9, HBD 2, PSA 105.68, QED 0.16
Compound (SMILES): CC(C)CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1
InChIKey: INGULWRLHYWXJR-VSGBNLITSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 621.83, ALogP 5.93, HBA 9, HBD 2, PSA 105.68, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN(CC1CC1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIKey: QYQNOMZLEZZSFR-NSOVKSMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 619.81, ALogP 5.69, HBA 9, HBD 2, PSA 105.68, QED 0.17
Compound (SMILES): CC(C)CCN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1
InChIKey: ZHOHXFLPKBOXJU-FQLXRVMXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 635.86, ALogP 6.32, HBA 9, HBD 2, PSA 105.68, QED 0.14
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN(Cc1ccccc1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIKey: NFWXZIIEKXXDMY-CONSDPRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 655.85, ALogP 6.48, HBA 9, HBD 2, PSA 105.68, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)CN(Cc1ccccc1)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OCc1nccs1
InChIKey: NFWXZIIEKXXDMY-IOWSJCHKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 655.85, ALogP 6.48, HBA 9, HBD 2, PSA 105.68, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)CN(Cc1ccccc1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIKey: NFWXZIIEKXXDMY-FIRIVFDPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 655.85, ALogP 6.48, HBA 9, HBD 2, PSA 105.68, QED 0.13
Compound (SMILES): COc1cccc(CN(C[C@@H](Cc2ccccc2)NC(=O)OCc2nccs2)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)c1
InChIKey: PEKRVEUKQJQVHP-IOWSJCHKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 685.87, ALogP 6.49, HBA 10, HBD 2, PSA 114.91, QED 0.11
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN(Cc1cccnc1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIKey: GYWHTWFXMMRVDZ-KYJUHHDHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 656.83, ALogP 5.87, HBA 10, HBD 2, PSA 118.57, QED 0.14
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN(Cc1ccncc1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIKey: LZXPGRRYRBSCOY-KYJUHHDHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 656.83, ALogP 5.87, HBA 10, HBD 2, PSA 118.57, QED 0.14