lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1OC
InChIKey: YTLGERCAIYMHRH-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIKey: OISRDGHGSAOFKW-OIGABSMWSA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0AD64
Assay: Inhibition of Klebsiella pneumoniae beta-lactamase SHV-89
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.47, ALogP 0.47, HBA 9, HBD 3, PSA 171.4, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: RDWHVIYABJDEJJ-RQZCQDPDSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 321.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c(NCCCN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MBOJMWPJYRIYFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 591.56 nM (pChEMBL 6.230000019073486)
Descriptors: MW 483.57, ALogP 0.62, HBA 11, HBD 1, PSA 106.63, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2C)n(C)c1=O
InChIKey: DISIDYDQLMTSAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin)
Measurement: Ki = 22540 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.54, ALogP 1.88, HBA 8, HBD 0, PSA 68.3, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2C)n(C)c1=O
InChIKey: IKOKSFFWUGZELJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin)
Measurement: Ki = 307.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.64, ALogP 2.18, HBA 9, HBD 1, PSA 80.33, QED 0.37
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)c(=O)n2C
InChIKey: DXMSHQCGQMDTEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin)
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.59, ALogP 2.23, HBA 8, HBD 0, PSA 68.3, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)CS2)cc1
InChIKey: RWMDQWYQDKEGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 348.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 271.32, ALogP 0.38, HBA 5, HBD 2, PSA 101.62, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: TWSWYOBXOAKHEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by UV spectrophotometric analysis
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.51, ALogP 3.85, HBA 6, HBD 1, PSA 94.22, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: WLVKCFGDFIGZLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by UV spectrophotometric analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 455.51, ALogP 3.85, HBA 6, HBD 1, PSA 94.22, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: BYVUEKAZFHMRAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by UV spectrophotometric analysis
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.97, ALogP 4.36, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: JVQVWTHTCHSHMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by UV spectrophotometric analysis
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.97, ALogP 4.36, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIKey: BJLXVSGXKPEVHK-SOFGYWHQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1OC
InChIKey: YTLGERCAIYMHRH-CMDGGOBGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIKey: OISRDGHGSAOFKW-OIGABSMWSA-M
Target: Extended-spectrum beta-lactamase SHV-48 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q83YP9
Assay: Inhibition of Acinetobacter baumannii beta-lactamase SHV-48
Measurement: Ki = 19020 nM (pChEMBL 4.71999979019165)
Descriptors: MW 488.47, ALogP 0.47, HBA 9, HBD 3, PSA 171.4, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: RDWHVIYABJDEJJ-RQZCQDPDSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c(NCCCN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MBOJMWPJYRIYFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 219.79 nM (pChEMBL 6.659999847412109)
Descriptors: MW 483.57, ALogP 0.62, HBA 11, HBD 1, PSA 106.63, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2C)n(C)c1=O
InChIKey: DISIDYDQLMTSAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.54, ALogP 1.88, HBA 8, HBD 0, PSA 68.3, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2C)n(C)c1=O
InChIKey: IKOKSFFWUGZELJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.64, ALogP 2.18, HBA 9, HBD 1, PSA 80.33, QED 0.37
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)c(=O)n2C
InChIKey: DXMSHQCGQMDTEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 1988 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.59, ALogP 2.23, HBA 8, HBD 0, PSA 68.3, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)CS2)cc1
InChIKey: RWMDQWYQDKEGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 271.32, ALogP 0.38, HBA 5, HBD 2, PSA 101.62, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: WLVKCFGDFIGZLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by UV spectrophotometric analysis
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.51, ALogP 3.85, HBA 6, HBD 1, PSA 94.22, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIKey: BJLXVSGXKPEVHK-SOFGYWHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1OC
InChIKey: YTLGERCAIYMHRH-CMDGGOBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: RDWHVIYABJDEJJ-RQZCQDPDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIKey: BJLXVSGXKPEVHK-SOFGYWHQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using EOMCC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1OC
InChIKey: YTLGERCAIYMHRH-CMDGGOBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: RDWHVIYABJDEJJ-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIKey: BJLXVSGXKPEVHK-SOFGYWHQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver CYP2C9 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1OC
InChIKey: YTLGERCAIYMHRH-CMDGGOBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIKey: BJLXVSGXKPEVHK-SOFGYWHQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in HEK293 cells using dibenzylfluorescein as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in HEK293 cells using dibenzylfluorescein as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in HEK293 cells using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C/C(=N/NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: BKHPNBVBEOHKGR-PYCFMQQDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.42, ALogP 4.22, HBA 3, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)c1
InChIKey: DMRNXAQDSFKBTJ-AWQFTUOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.45, ALogP 2.04, HBA 11, HBD 2, PSA 146.34, QED 0.35
Compound (SMILES): Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: HCZJUQSIPQYTBZ-RCCKNPSSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.47, ALogP 1.9, HBA 8, HBD 1, PSA 75.11, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: IUKCXNRQUQFXJL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.47, ALogP 3.91, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(O)c1
InChIKey: CKIOJDUWQFQBBL-XQNSMLJCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.54, ALogP 3.49, HBA 9, HBD 3, PSA 110, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn2ccc3ccccc3c2n1
InChIKey: YGERYYKGJZEUGN-GIJQJNRQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.31, ALogP 2.75, HBA 7, HBD 1, PSA 115.04, QED 0.35
Compound (SMILES): CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCCCC)cc(O)c1C(=O)O
InChIKey: UTAQXQVSEKIWBB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 444.52, ALogP 5.49, HBA 6, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): COc1cc(C(=O)N/N=C/C2CC=CCC2)cc(OC)c1OC
InChIKey: YKDNXGXKUQJLBT-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.37, ALogP 2.78, HBA 5, HBD 1, PSA 69.15, QED 0.5
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1
InChIKey: ITGQRXDFZKKNJK-KOEQRZSOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.54, ALogP 4.47, HBA 10, HBD 1, PSA 125.82, QED 0.3
Compound (SMILES): Cn1ccc2ccc(Oc3c(Cl)cnn(Cc4cccc5ccccc45)c3=O)cc21
InChIKey: XOZAPQKMPBXEMJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.88, ALogP 5.38, HBA 5, HBD 0, PSA 49.05, QED 0.4
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: ZAGKNPYDHGJGOU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 420.3, ALogP 5.41, HBA 4, HBD 0, PSA 58.68, QED 0.44
Compound (SMILES): N/C(=N\OC(=O)c1ccc2ncsc2c1)c1ccc(Cl)cc1Cl
InChIKey: WOLCAJVNDVWFDZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 366.23, ALogP 4.08, HBA 5, HBD 1, PSA 77.57, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1)c1c(F)cccc1F
InChIKey: SRUYMJRFVGLQDV-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 607.65, ALogP 6.92, HBA 8, HBD 2, PSA 104.52, QED 0.2
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c1O
InChIKey: KAJLYXCAZZNDCI-OEAKJJBVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.41, ALogP 2.7, HBA 7, HBD 3, PSA 134.29, QED 0.31
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccncc2)C(C)(C)c2ccccc21
InChIKey: XRJPFVMZCZCLPP-ZOCHUNCGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.4, ALogP 3.11, HBA 4, HBD 1, PSA 57.59, QED 0.7
Compound (SMILES): O=c1[nH]cc(/N=C/c2cc(Cl)cc(Cl)c2O)c(=O)[nH]1
InChIKey: HMBQGXAQNZFODB-LZWSPWQCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 300.1, ALogP 1.83, HBA 4, HBD 3, PSA 98.31, QED 0.74
Compound (SMILES): Fc1ccccc1/C=N/Nc1ncnc2ccccc12
InChIKey: SGOWWQCVOISXNM-DJKKODMXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.28, ALogP 3.21, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): COc1ccc(Cc2c(C(C)(C)C)nc3c(C)cc(Br)cn23)c(C)c1
InChIKey: POEUTIQNUQHJNT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 401.35, ALogP 5.61, HBA 3, HBD 0, PSA 26.53, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Cl)c1)C1C(=O)c2ccccc2C1=O
InChIKey: DRCBFIKLMBTUCD-KEBDBYFISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.77, ALogP 3.14, HBA 4, HBD 1, PSA 75.6, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(O)cc1
InChIKey: WMVVKCKLNNCJPG-SXGWCWSVSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 378.37, ALogP 0.73, HBA 7, HBD 3, PSA 151, QED 0.37
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIKey: UJBJWYNPUOLFIZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.39, ALogP 3.82, HBA 5, HBD 4, PSA 94.73, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)c1cnn2c(-c3ccccc3)ccnc12
InChIKey: PEGDUPMZZIMNQZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): CNC(=O)C=Cc1cnc(N)c2c(-c3cc(F)c4[nH]c(C)cc4c3)csc12
InChIKey: KNACLJBHKVSTDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 4.23, HBA 4, HBD 3, PSA 83.8, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccncc3)c([N+](=O)[O-])c2)cc1
InChIKey: HUWRZLHDLQZXKG-HYARGMPZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.47, ALogP 3.64, HBA 8, HBD 2, PSA 135.82, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C#N)sc3ccc(Cl)c(Cl)c23)cc1
InChIKey: ROPVGAMDOWWUTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.25, ALogP 5.64, HBA 3, HBD 1, PSA 52.89, QED 0.64
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)c1O
InChIKey: SXOMZDGDHFLVAA-AWQFTUOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.47, ALogP 3.03, HBA 5, HBD 4, PSA 89.77, QED 0.37
Compound (SMILES): Cc1ccc(/N=C2\S/C(=C\c3cn(CC(=O)O)c4ccccc34)C(=O)N2C)cc1
InChIKey: DZTHQZYGVNIXNP-ALUZUPNRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.48, ALogP 4.27, HBA 5, HBD 1, PSA 74.9, QED 0.66
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: PJQQRNGGHIVKKV-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.44, ALogP 3.88, HBA 7, HBD 2, PSA 131.29, QED 0.45
Compound (SMILES): COc1cccc(/C=N/Nc2cc(C)nc(-c3ccccc3O)n2)c1O
InChIKey: NVWKNYCCCLJTGO-RGVLZGJSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 3315 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.38, ALogP 3.32, HBA 7, HBD 3, PSA 99.86, QED 0.48
Compound (SMILES): CCCC/C(=N\CCc1c(C)[nH]c2ccc(OC)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: FNNYQQINKDKQBU-URGPHPNLSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.6, ALogP 6.62, HBA 4, HBD 2, PSA 74.68, QED 0.35
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1
InChIKey: WAYUKSGWRYCEPV-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.33, ALogP 2.11, HBA 4, HBD 3, PSA 69.54, QED 0.45
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)NC1CC2CCC1C2
InChIKey: MWDXVNLHHGFYED-CXUHLZMHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.4, ALogP 2.38, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): O=C(O)CC(CCc1ccccc1)NC(=O)c1ccco1
InChIKey: KPJYRDSDTXJIKJ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.31, ALogP 2.49, HBA 3, HBD 2, PSA 79.54, QED 0.82
Compound (SMILES): CC(=O)c1ccc2[nH]c3c(c2c1)CCCC3=O
InChIKey: SAVUIJLZGYGDSF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 227.26, ALogP 2.89, HBA 2, HBD 1, PSA 49.93, QED 0.76
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-n4ccc(CN5CCCCC5)c4)cc3)nc12
InChIKey: LQKJNUZCMGIUPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.5, ALogP 4.11, HBA 4, HBD 2, PSA 79.94, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)N/N=C(\C)CC(=O)Nc2ccccn2)c1
InChIKey: HLQRERPUHFKYSX-CIAFOILYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.38, ALogP 2.23, HBA 6, HBD 2, PSA 101.91, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccccc1OC(C)C
InChIKey: FFFFUEQZYFWNPF-LPYMAVHISA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.42, ALogP 4.2, HBA 5, HBD 1, PSA 76.72, QED 0.53
Compound (SMILES): Cc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1
InChIKey: WSEBZNPOXZUCTA-DHRITJCHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.45, ALogP 4.09, HBA 8, HBD 1, PSA 119.85, QED 0.27
Compound (SMILES): CSc1cnc2c(ccc3cnccc32)c1O
InChIKey: CFBADDSSFSYJPF-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 242.3, ALogP 3.21, HBA 4, HBD 1, PSA 46.01, QED 0.53
Compound (SMILES): CO/N=C/C(=N\Nc1ccc(OC)cc1)C(=O)c1ccc(F)cc1
InChIKey: ISUPWLKTTGJUKS-BRRLLNCPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.33, ALogP 3.12, HBA 6, HBD 1, PSA 72.28, QED 0.48
Compound (SMILES): COCCCNC(=S)N/N=C/c1cccc(OC)c1O
InChIKey: PZMKXOPUYSOXMX-OQLLNIDSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.38, ALogP 1.24, HBA 5, HBD 3, PSA 75.11, QED 0.3
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: GIUTVAPAPSKXLL-CVKSISIWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.46, ALogP 3, HBA 6, HBD 2, PSA 122.93, QED 0.3
Compound (SMILES): COc1cc(-c2ccc3[nH]nc(C(=O)Nc4ccccc4)c3c2)ccc1O
InChIKey: GCZJQTRRJPRFIP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.39, ALogP 4.2, HBA 4, HBD 3, PSA 87.24, QED 0.51
Compound (SMILES): COc1cccc(-n2nc(C)c3c(=O)c4cc(Cl)ccc4n(O)c32)c1
InChIKey: ITSBKPPNNBPRHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.78, ALogP 3.55, HBA 6, HBD 1, PSA 69.28, QED 0.56
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(N2CCOCC2)cc1
InChIKey: NQUIUZVJXRRJHF-HYARGMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.41, ALogP 3.24, HBA 5, HBD 2, PSA 65.54, QED 0.57
Compound (SMILES): CCN(CC)CC#Cc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
InChIKey: NLDZIKOJZCTRAZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.46, ALogP 3.61, HBA 4, HBD 1, PSA 68.6, QED 0.56
Compound (SMILES): Cc1cc(O)cc(O)c1/C=N/Cc1ccco1
InChIKey: OCRWEJGSBFHLKJ-RIYZIHGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.25, ALogP 2.62, HBA 4, HBD 2, PSA 65.96, QED 0.8