lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to human LXRbeta-LBD by surface plasmon resonance
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 17583.7 nM (pChEMBL 4.75)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to human LXRalpha-LBD by surface plasmon resonance
Measurement: Kd = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human PMNL 5-LOX using arachidonic acid as substrate after 5 mins by HPLC method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as peptide D22 recruitment fluorescence polarization binding assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cells by Cheng-Prusoff analysis
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92590 nM (pChEMBL 4.0329999923706055)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as effect on intracellular calcium level by FLOU-4 dye based fluorescence spectrometry
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to full-length human LXRalpha by surface plasmon resonance assay
Measurement: Kd = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  5336 nM (pChEMBL 5.2729997634887695)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in human SH-SY5Y cells assessed as intracellular calcium accumulation by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Mechanism based inhibition of human cytochrome P450 2C9
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]-RTX from human TRPV1 expressed in CHO cells incubated for 60 mins by radioligand competition assay based scintillation counting method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ITK
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as increase in 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting method
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293T cells assessed as increase in Ca2+ transport incubated for 5 mins by calcium-5 fluorescence dye-based FLIPR assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 90 mins by scintillation spectroscopy
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 4525 nM (pChEMBL 5.340000152587891)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused ROR alpha (unknown origin) expressed in HEK293T cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: Ki = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused ROR gamma (unknown origin) expressed in HEK293T cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR gamma (unknown origin) by radioligand competition assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRalpha/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63