lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(C(C)(C)C)C1=O
InChIKey: FPZTUGCFLQJPJB-WIWSFIFXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.4, ALogP 3.05, HBA 6, HBD 0, PSA 88.17, QED 0.48
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C/C=N/OCc1cccc(Cl)c1Cl
InChIKey: PZFMXSLDXSLQEY-OOEWDAAOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 557.31, ALogP 5.75, HBA 7, HBD 1, PSA 107.2, QED 0.21
Compound (SMILES): CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1ccccc1C
InChIKey: FQNNAFOMUPWSSO-MFKUBSTISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.45, ALogP 4.76, HBA 6, HBD 2, PSA 97.22, QED 0.24
Compound (SMILES): CCOC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1
InChIKey: GZOOFQZZMFCTSL-OWBXZZSYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 3.86, HBA 4, HBD 1, PSA 59.92, QED 0.62
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1cc(C2CC2)on1
InChIKey: QAUAXZGGRXXMJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 4 (S1P4) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 2.03, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: FGLPGUCHBHILNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12
InChIKey: FQQSCBSNIUVSOD-KEBDBYFISA-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 327.84, ALogP 4.07, HBA 2, HBD 2, PSA 36.42, QED 0.32
Compound (SMILES): CCc1c(-c2ccc(C(C)=O)cc2)[nH]c2nccnc12
InChIKey: QZPFUALVXZAFDD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.32, ALogP 3.39, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=C(N/N=C\c1cccnc1)c1cc(-c2ccc(Cl)s2)n[nH]1
InChIKey: GMCGFNQTPBLQEE-IUXPMGMMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.79, ALogP 2.95, HBA 5, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): Cc1cc2c(c(C#N)c1C)OC1(CCCCC1)C(N)C2=O
InChIKey: VNTJISNJEMAGBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.36, ALogP 2.78, HBA 4, HBD 1, PSA 76.11, QED 0.79
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: QTLDBJFEKWAEGM-FRKPEAEDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.21, ALogP 4.02, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1
InChIKey: YGLDGDPJFYWBHB-WUXMJOGZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(O)cc2O)c1
InChIKey: BTSAYBKBDLQAJE-DEDYPNTBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.48, ALogP 2.28, HBA 6, HBD 3, PSA 119.3, QED 0.48
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/Nc1ccc(Cl)nn1
InChIKey: QWLHVUDCVJRNSA-PJQLUOCWSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.47, ALogP 3.81, HBA 5, HBD 2, PSA 70.4, QED 0.6
Compound (SMILES): Oc1c(/C=N/c2ccccn2)sc2ccccc12
InChIKey: QAMFHXKQMYJFCD-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: QDOBTYVGPGFRCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC
InChIKey: LXWWIOMXNQNSFF-LGJNPRDNSA-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 440.46, ALogP 3.38, HBA 9, HBD 0, PSA 96.42, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)nc3ccccc3c2=O)cc1
InChIKey: OTSGMDXAYRJERX-OCSSWDANSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 522.63, ALogP 4.74, HBA 8, HBD 1, PSA 94.17, QED 0.14
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: KHGPYYFCIAISBU-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.23, ALogP 2.56, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)c1ccc2c(c1)OCCO2
InChIKey: UCBWLUWSOUAJRZ-FRKPEAEDSA-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 367.22, ALogP 3.05, HBA 5, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): C(=N/Nc1ncnc2ccccc12)\c1ccccc1
InChIKey: USQZQVMBYROFJP-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.29, ALogP 3.08, HBA 4, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccccc2Cl)c(O)c1
InChIKey: LLWJFCIYOHKPAA-LICLKQGHSA-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 290.75, ALogP 3.89, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3
InChIKey: LRLDYTTWQIFWBD-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.47, ALogP 4.68, HBA 5, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc3cccnc23)s1
InChIKey: FZHGBFVLVKBLAD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Cellular Assay: Inhibition of AKT was measured by Western blots using specific antibodies against phospho-Ser473-AKT in HT-29 lung cancer cells. Inhibition of the phosphorylation of AKT and its downstream targets was measured by Western blotting using rabbit polyclonal antibodies to phospho-Ser473-AKT, phospho-Thr308-AKT, total-AKT, phospho-Ser9-GSK3β, phospho-Ser21-GSK3β, phospho-Ser241-PDK1 and phospho-Thr389p70S6-kinase (New England Biolabs/Cell Signaling Technology Inc.) using β-Actin as a loading control as described in Mol Cancer Ther 7:2621 (2008). Bands corresponding to phospho-Ser473-AKT and total AKT were quantified using Eagle Eye software (BioRad) and Kodak X-Omat™ Blue XB (NEN™, Life Science Products). Cell growth inhibition was determined using a microcytotoxicity assay and apoptosis was measured as described in Mol Cancer Ther 7:2621 (2008).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.43, ALogP 0.53, HBA 8, HBD 2, PSA 145, QED 0.68
Compound (SMILES): NC(=O)CCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1
InChIKey: YTRZDTTZCDSVOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.95, ALogP 3.72, HBA 4, HBD 1, PSA 49.57, QED 0.82
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: MSUCOQSYLBQWCR-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.44, ALogP 4.11, HBA 2, HBD 3, PSA 52.21, QED 0.39
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1
InChIKey: SJLQDZDKTVBBLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Oc1ccccc1/C=N/Nc1ccccc1
InChIKey: SERARPRVBWDEBA-GXDHUFHOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 212.25, ALogP 2.84, HBA 3, HBD 2, PSA 44.62, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)cc1OC
InChIKey: FJVRNILHLSRSBJ-WSDLNYQXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 2, PSA 88.6, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccccc2)c(C#N)n1
InChIKey: RRGXUIOPSNOJDU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 196.21, ALogP 1.72, HBA 4, HBD 0, PSA 62.46, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: ZNACHRTUFLHBPR-JVWAILMASA-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 434.5, ALogP 4.8, HBA 5, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): COc1ccccc1Cc1c(-c2ccc(F)cc2)nc2cc(C)c(Br)c(C)n12
InChIKey: LETMCSFLVGJNOO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.33, ALogP 6.12, HBA 3, HBD 0, PSA 26.53, QED 0.38
Compound (SMILES): Nc1nnc(-c2cc3c(Oc4ccc(Cl)cc4)cncc3s2)o1
InChIKey: LXVBELDBJGYFEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.78, ALogP 4.37, HBA 7, HBD 1, PSA 87.06, QED 0.59
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: AZTASKRPWMAJOD-VGOFMYFVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.3, ALogP 2.02, HBA 5, HBD 2, PSA 106.69, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])o2)o1
InChIKey: LIELVKLOFLWIGJ-YDWXAUTNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.18, ALogP 2.14, HBA 8, HBD 0, PSA 137.28, QED 0.47
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccccc3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
InChIKey: JLQPJDWXUYQTIE-PNHLSOANSA-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 428.44, ALogP 4.3, HBA 5, HBD 2, PSA 101.13, QED 0.48
Compound (SMILES): Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1
InChIKey: ASNQMAVHHGGQRB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.33, ALogP 2.34, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: FQEQFDVHSZPCQG-NLRVBDNBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 525.66, ALogP 3.2, HBA 8, HBD 1, PSA 104.2, QED 0.38
Compound (SMILES): O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccccc1O
InChIKey: GMKABSSSWHQPRP-WPWMEQJKSA-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 410.48, ALogP 4.46, HBA 5, HBD 2, PSA 79.51, QED 0.35
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: LSPXVQZWGIOBAR-KLAUYBSTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.87, ALogP 4.44, HBA 6, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): CCc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIKey: TVFIOQIZQONSJA-ZROIWOOFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.33, ALogP 2.06, HBA 6, HBD 1, PSA 114.81, QED 0.5
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: FJHHLBXTRXTTFF-XASJVRKQSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  2080 nM (pChEMBL 5.682000160217285)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1cccc(Cl)c1
InChIKey: STMHNEOUYCKQID-RGVLZGJSSA-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 380.86, ALogP 4.16, HBA 6, HBD 2, PSA 71.75, QED 0.41
Compound (SMILES): Nc1ncc(C=CC(=O)NCCCn2ccnc2)c2scc(-c3ccc(Br)cc3)c12
InChIKey: CXBBWVXSZINRCS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.41, ALogP 4.72, HBA 6, HBD 2, PSA 85.83, QED 0.29
Compound (SMILES): CC(=O)n1nc(N)c2ccc(Br)cc21
InChIKey: UGZSWDPNQSYGTB-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 254.09, ALogP 2.04, HBA 4, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NCc3ccccc3)c(Br)c2n1
InChIKey: CZCCEYVEVRLBGY-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 359.23, ALogP 3.04, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)cc2O)nc(-c2ccccc2O)n1
InChIKey: FFAHRKFGUPZZHC-VXLYETTFSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.35, ALogP 3.01, HBA 7, HBD 4, PSA 110.86, QED 0.43
Compound (SMILES): Cc1cccc(CNC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1C
InChIKey: KSOOVKODAWUURJ-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 356.43, ALogP 3.94, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: DGDLLBGPYMWEGL-LICLKQGHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.43, ALogP 2.81, HBA 8, HBD 2, PSA 143.91, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCCCCO)c2)n1
InChIKey: IZAGQAWPQKJTHN-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 499.62, ALogP 5.47, HBA 5, HBD 4, PSA 108.28, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O
InChIKey: XROCZERGBSEKJR-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.96, ALogP 2.3, HBA 8, HBD 3, PSA 146.4, QED 0.24
Compound (SMILES): CN1CC2=C(N=C1NCCCO)c1ccccc1CC21CCCCC1
InChIKey: MZOLKUJFDVUKIJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 339.48, ALogP 3.18, HBA 4, HBD 2, PSA 47.86, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccccc2)cc1
InChIKey: AJHXMWXYVYOBQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 389.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 278.4, ALogP 3.62, HBA 3, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=S)NC(C)C
InChIKey: DDOJLIORUQXVIA-HMSDUJDUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.39, ALogP 2.95, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): CCOCCCn1/c(=N\C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: LKERLDLDUBRVAF-QYQHSDTDSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.51, ALogP 2.9, HBA 9, HBD 0, PSA 117.4, QED 0.22
Compound (SMILES): COc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc(OC)c1OC
InChIKey: QWBGTBNAOYLGGH-LSFURLLWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.51, ALogP 4.09, HBA 9, HBD 0, PSA 74.94, QED 0.43
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2Cl)oc2nc(-c3ccccc3)cc(-c3ccco3)c12
InChIKey: NXUPGAVREIZGQQ-CCVNUDIWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.89, ALogP 5.75, HBA 6, HBD 2, PSA 106.65, QED 0.26
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(O)CC[C@@]43/C=N/O)C1(O)CCC2C1=CC(=O)OC1
InChIKey: HSAWPLMZZCZALC-ZHNXZRGVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.5, ALogP 2.96, HBA 6, HBD 3, PSA 99.35, QED 0.22
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)c(Br)cnn1Cc1cccc2ccccc12
InChIKey: XXZDVADVEWPPTF-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  686 nM (pChEMBL 6.164000034332275)
Descriptors: MW 427.25, ALogP 5.15, HBA 3, HBD 0, PSA 34.89, QED 0.45
Compound (SMILES): Cc1oc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: JFWCDNMTPZUMAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.39, ALogP 5.44, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): Cc1ccccc1Cn1ncc(Cl)c(C(C#N)c2ccccc2)c1=O
InChIKey: SVUVFDCUKRHGKJ-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  484 nM (pChEMBL 6.315000057220459)
Descriptors: MW 349.82, ALogP 3.91, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HKVAIMNHXSOFMF-FCDQGJHFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.25, ALogP 4.11, HBA 6, HBD 0, PSA 131.31, QED 0.48
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)NC1CC2CC1C1C=CCC21
InChIKey: BBLRKWHKAFHADR-VXLYETTFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.45, ALogP 2.79, HBA 3, HBD 3, PSA 56.65, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(/C=N\NC(=O)c2cccc3cc[nH]c23)cc1
InChIKey: LJOFDFVUSGJCMX-HMAPJEAMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.42, ALogP 3.78, HBA 3, HBD 2, PSA 60.49, QED 0.53
Compound (SMILES): CC(N)CC(=O)O
InChIKey: OQEBBZSWEGYTPG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of GABA uptake at murine GAT-2 expressed in HEK293 cells
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/CCO)c(O)c1ccccc12
InChIKey: OARQPERXYURWLM-KEBDBYFISA-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 341.36, ALogP 3.19, HBA 6, HBD 2, PSA 92.26, QED 0.55
Compound (SMILES): CC1/C(=C\c2ccc(Cl)cc2)C(=O)C2CC1C2(C)C
InChIKey: UEBBGXDEQGNQRK-MDWZMJQESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.79, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): N=C(N)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=[N+]([O-])O
InChIKey: DLIYPYGOQBSDLZ-BUGNPGDCSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 8239 nM (pChEMBL 5.079999923706055)
Descriptors: MW 329.41, ALogP 3.97, HBA 3, HBD 3, PSA 77.5, QED 0.38
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2cc(C)ccn2)cc1
InChIKey: LGVPPJGYVVELNV-CSKARUKUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.32, ALogP 3.21, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3n3cnnc23)c1
InChIKey: FXSWIMAFJTWDSW-VCHYOVAHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.34, ALogP 2.73, HBA 7, HBD 1, PSA 76.7, QED 0.46
Compound (SMILES): Brc1ccc2c(c1)-c1[nH]ncc1C2
InChIKey: IIIJQZOSLLAVTL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.08, ALogP 2.74, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): NC(=S)N/N=C1/CCSc2ccc3ccccc3c21
InChIKey: OIQDTDZIZWPLBP-WJDWOHSUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.41, ALogP 2.87, HBA 3, HBD 2, PSA 50.41, QED 0.63
Compound (SMILES): Fc1ccc(-c2ccc(/C=N\n3cnnc3)o2)cc1Cl
InChIKey: IPDFUZDXUJXGQX-FXBPXSCXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.69, ALogP 3.21, HBA 5, HBD 0, PSA 56.21, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1cccs1
InChIKey: JRWZNMYOTJJQNK-NTEUORMPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.32, ALogP 2.61, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Fc1ccc(Nc2ncnc(Nc3ccc4cn[nH]c4c3)n2)cc1
InChIKey: WQCPTQKPKSAWSP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: WEE1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 321.32, ALogP 3.37, HBA 6, HBD 3, PSA 91.41, QED 0.53
Compound (SMILES): CC(C)(C)Nc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: ZDPGLLQANLROFM-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.35, ALogP 3.84, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1ccccn1
InChIKey: PIEITWHBCBZMKX-CXUHLZMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 1.93, HBA 3, HBD 1, PSA 68.34, QED 0.81
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(C/N=c2\c(N3CCCC3)c(O)c2=O)cc1
InChIKey: SEDJGOBAIVRBMG-LYBHJNIJSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  211.7 nM (pChEMBL 6.673999786376953)
Descriptors: MW 395.5, ALogP 2.64, HBA 5, HBD 2, PSA 82, QED 0.82
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C)nc3ccccc23)c1O
InChIKey: NALIIICREMKATF-KEBDBYFISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.36, ALogP 2.93, HBA 7, HBD 2, PSA 126.95, QED 0.4
Compound (SMILES): C=CCOc1ccc2cccc(/C=N/NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2c1
InChIKey: UHPIGIZQHPYLPU-ZVHZXABRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.47, ALogP 5.29, HBA 6, HBD 1, PSA 93.83, QED 0.19
Compound (SMILES): O=c1cc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)nc2ccc(Br)cn12
InChIKey: QLMZUIAFZVOBBQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 497.4, ALogP 2.17, HBA 8, HBD 0, PSA 93.87, QED 0.5
Compound (SMILES): O=C(N/N=C/C=C\c1ccco1)c1cccnc1
InChIKey: CTXDMWBPCBADRF-LJSZJNSQSA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 241.25, ALogP 2.1, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): C=C(C)CNC(=S)N/N=C1\CCCCc2ccccc21
InChIKey: RMAKVAMNXJJDDC-OBGWFSINSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.43, ALogP 3.16, HBA 2, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)/C=C/c1ccc(Oc2ccccc2)cc1
InChIKey: OMBNYCIRAPPYPB-SDNWHVSQSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 280.37, ALogP 5.11, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cccnc1
InChIKey: LGPFQXLAXPLXFV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 358.45, ALogP 2.85, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): CCOc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: BWPVMCGLPZKKMJ-BZZOAKBMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.45, ALogP 3.68, HBA 6, HBD 2, PSA 93.29, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: XZULNEDOCUVOJD-PXLXIMEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.53, ALogP 3.08, HBA 7, HBD 1, PSA 111.13, QED 0.31
Compound (SMILES): Cc1nnc(N/N=C/c2ccccc2F)n1N
InChIKey: FNQXKUOKYIIJBB-AWNIVKPZSA-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 234.24, ALogP 0.89, HBA 6, HBD 2, PSA 81.12, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=N/C(C#N)=C(\N)C#N)cc1
InChIKey: GHXLYBBHNVZJOC-KZZQRDKKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.34, ALogP 2.17, HBA 5, HBD 1, PSA 89.2, QED 0.65
Compound (SMILES): COc1ccccc1NC(=S)N/N=C(\C)C1CCCCC1
InChIKey: SWHZEOKHKSMVPF-LDADJPATSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.45, ALogP 3.94, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/C(C)=C/c2ccco2)cc1OC
InChIKey: IZUXSKLJHZGBKF-WKOSEXDDSA-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 371.39, ALogP 2.23, HBA 6, HBD 2, PSA 102.16, QED 0.55
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: CSXGKNYVJLTPOJ-YBFXNURJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.41, ALogP 3.8, HBA 2, HBD 3, PSA 52.21, QED 0.39
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccccc3)c2c1
InChIKey: JUDRNGHLANLSBR-XDHOZWIPSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): CC1=Nc2cc(=O)[nH]c(=S)n2C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C
InChIKey: CUGWHLMDECMHTQ-BMRADRMJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.43, ALogP 3.7, HBA 8, HBD 2, PSA 122.75, QED 0.35
Compound (SMILES): CCCc1ccc(O)c(/N=C/c2c(O)ccc3ccccc23)c1
InChIKey: HGMTUYBBTMPXNB-FYJGNVAPSA-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 305.38, ALogP 4.95, HBA 3, HBD 2, PSA 52.82, QED 0.67
Compound (SMILES): CC(C)Nc1n[nH]c2ccc(N)cc12
InChIKey: DAHUEDOCTJXJLO-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 190.25, ALogP 1.97, HBA 3, HBD 3, PSA 66.73, QED 0.63
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2ncnn2C1c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: PNBPYOLPWDNNBM-LVZFUZTISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.4, ALogP 3.61, HBA 8, HBD 1, PSA 98.83, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3Cl)n2)c1
InChIKey: NFGDOBSPZSMDEB-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.05, ALogP 7.1, HBA 7, HBD 2, PSA 84.21, QED 0.23