lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIKey: XLTDTVTYWJJSRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.34, ALogP 2.22, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2)n1)Nc1ccc2c(c1)OCCO2
InChIKey: FJYLLAPSQFNAFU-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 16420 nM (pChEMBL 4.789999961853027)
Descriptors: MW 456.46, ALogP 3, HBA 8, HBD 2, PSA 120.26, QED 0.46
Compound (SMILES): CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: BHZHQZFIYDPWFW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 422.58, ALogP 3.89, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CC12C(=O)N(c3nccs3)C(=O)C1C1C=CC2C1
InChIKey: BZKMZALNEDJMLC-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.32, ALogP 1.84, HBA 4, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc2-3)cc1
InChIKey: MQNYXWZTCHLBQC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 578.58, ALogP 3.9, HBA 7, HBD 4, PSA 184.01, QED 0.21
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1cccs1
InChIKey: VNJFOLOLQRLHSU-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.45, ALogP 2.89, HBA 4, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: KFEMQBROBHMUBC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 401.44, ALogP 3.35, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc3c(C)cc(C)nc23)cc1
InChIKey: BQMKEWNYLUXDKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 349.46, ALogP 4.29, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1
InChIKey: DJQSAAAIJFNBOT-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.5, ALogP 3.26, HBA 8, HBD 1, PSA 91.56, QED 0.47
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/C(=O)c2ccc(OC)cc2O)C(C(=O)NC2CCCCC2)c2ccncc2)cc1
InChIKey: RTNHQCCUAKNUEN-CCEZHUSRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 557.65, ALogP 4.76, HBA 7, HBD 2, PSA 118.06, QED 0.26
Compound (SMILES): CCc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1
InChIKey: MYQUAOCBKKLRBC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 389.34, ALogP 6.21, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCSc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIKey: HLENLTJCZLVGMX-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.45, ALogP 5.5, HBA 3, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): CC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)CC1
InChIKey: SVTWMEJXLLGFBC-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 451.55, ALogP 3.52, HBA 7, HBD 0, PSA 73.66, QED 0.44
Compound (SMILES): O.O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: UXXCUDYYOMDFPX-IMELTUGJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): O=C(OC(c1ccccc1)c1nccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: BJENLVAGPSSPAG-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.39, ALogP 5, HBA 7, HBD 0, PSA 125.47, QED 0.24
Compound (SMILES): COc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C
InChIKey: LECWFFWNZDZRJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.43, ALogP 3.54, HBA 7, HBD 1, PSA 92.05, QED 0.64
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: JZNOCOZCZXYZGL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 447.44, ALogP 3.27, HBA 7, HBD 0, PSA 103.12, QED 0.3
Compound (SMILES): COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIKey: WTHWLBFJEPVWIR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.38, ALogP 2.95, HBA 5, HBD 1, PSA 78.95, QED 0.48
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c2ccccc2N1
InChIKey: JAWDBRQYDYWGNK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 361.34, ALogP 1.8, HBA 7, HBD 1, PSA 118.85, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccco2)c1N
InChIKey: CXNFECFBSYNUCV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.4, ALogP 1.42, HBA 8, HBD 3, PSA 137.3, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccc(C(C)C)cc4)c23)c1
InChIKey: HKJYZKMUYDBACF-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.51, ALogP 6.23, HBA 5, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): CCOC(=O)Cn1c(C)nc2c(C(=O)OCC)sc(C)c2c1=O
InChIKey: PTCACISJZOMMEE-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.39, ALogP 1.81, HBA 8, HBD 0, PSA 87.49, QED 0.77
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC
InChIKey: SITUSGJTWLZSIM-GZTJUZNOSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 409.44, ALogP 2.93, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccc(C[S+]([O-])Cc3ccccc3Cl)o2)cc1
InChIKey: FSBCXFMYUBCSAT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 445.97, ALogP 5.1, HBA 4, HBD 1, PSA 74.53, QED 0.46
Compound (SMILES): CCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: XXYHTVYYFPVOIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.43, ALogP 2.12, HBA 6, HBD 1, PSA 81.81, QED 0.69
Compound (SMILES): O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIKey: CUOUZTHBEOBXGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.42, ALogP 5.66, HBA 4, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): Cc1occc1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: WAMNFHDTSSZYSM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.4, ALogP 3.92, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: FPQMWKLIZGKXSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.4, ALogP 2.28, HBA 4, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): CC(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: WFEAAOQMXIRPGY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1ccccc1
InChIKey: CDKVKCXIQNIWFP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.39, ALogP 1.67, HBA 6, HBD 2, PSA 99.96, QED 0.54
Compound (SMILES): CCCn1nnc(NC(=O)c2cccc(OCC(C)C)c2)n1
InChIKey: UDZZLZQENQUHJY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.37, ALogP 2.37, HBA 6, HBD 1, PSA 81.93, QED 0.85
Compound (SMILES): CCOC(=O)N1CCc2c(sc(N)c2C#N)C1
InChIKey: IUOVJOCPOBNISH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 251.31, ALogP 1.72, HBA 5, HBD 1, PSA 79.35, QED 0.82
Compound (SMILES): Clc1ccc(Cn2ncc3c(NCc4ccccc4)ncnc32)c(Cl)c1
InChIKey: UABUVSLKTKOIQQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.27, ALogP 4.79, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: WSVOPNBHZSWPSN-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  21360 nM (pChEMBL 4.670000076293945)
Descriptors: MW 417.26, ALogP 2.85, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CC(C)(C)CN1CCNC[C@H]1Cc1cccc2ccccc12
InChIKey: FSVMCDLIEBONRV-GOSISDBHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.46, ALogP 3.7, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)c3ccccc3)C2)cc1
InChIKey: XGPRTNUAFMBVAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.49, ALogP 2.53, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COc1c(Br)cc2c(C)c(C(=O)N3CCOCC3)oc2c1Br
InChIKey: HTGOUAGUWLGIND-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.1, ALogP 3.75, HBA 4, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): Cc1nc2nc(-c3ccco3)nn2c(C)c1Cl
InChIKey: DKWSXTXLQJALAS-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.67, ALogP 2.65, HBA 5, HBD 0, PSA 56.22, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2nc(Cc3ccccc3)no2)CC1
InChIKey: NNCNDAULVXCPCT-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 2.21, HBA 6, HBD 0, PSA 75.61, QED 0.7
Compound (SMILES): Br.CCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: VCKFIUBWADXSCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.52, ALogP 5.09, HBA 2, HBD 1, PSA 28.78, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C(OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl
InChIKey: QHHAGKKNDWKSAB-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 437.88, ALogP 4.68, HBA 4, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1
InChIKey: ZVFHLIVQHHFZLH-UHFFFAOYSA-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 402.44, ALogP 3.59, HBA 6, HBD 1, PSA 103.16, QED 0.67
Compound (SMILES): Nc1nncn1C(=O)c1cccs1
InChIKey: CBLBVHALAPNDKR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.22, ALogP 0.61, HBA 6, HBD 1, PSA 73.8, QED 0.72
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3c(s2)CCCC3)ccc1O
InChIKey: MGQOTWDFXNKAKL-XYOKQWHBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.39, ALogP 3.8, HBA 5, HBD 1, PSA 66.14, QED 0.88
Compound (SMILES): CCCCc1ccc(N2C(=O)[C@@H]3C(CC(N)=O)NC4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1
InChIKey: PCOQEQSJMJJEIL-AQDYNUDPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.5, ALogP 1.97, HBA 5, HBD 3, PSA 121.6, QED 0.56
Compound (SMILES): C=C1C(O)C2OC3(CCC(/C=C/C(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C
InChIKey: QNDVLZJODHBUFM-MDZDMXLPSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 805.01, ALogP 5.21, HBA 12, HBD 5, PSA 182.83, QED 0.18
Compound (SMILES): C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: QAZOVFHNNPTAHA-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.46, ALogP 4.03, HBA 4, HBD 1, PSA 62.4, QED 0.64
Compound (SMILES): Cc1nc2cc(NC(=O)C3COc4ccccc4O3)ccc2s1
InChIKey: YVUVEKLXQXFKKM-UHFFFAOYSA-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 326.38, ALogP 3.38, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O
InChIKey: ABTQBOPFHMUBBB-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 553.66, ALogP 5.03, HBA 10, HBD 1, PSA 112.51, QED 0.1
Compound (SMILES): COc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1OC
InChIKey: BHENSRMEHOMUAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 3.85, HBA 6, HBD 0, PSA 57.13, QED 0.64
Compound (SMILES): COC(=O)c1sc2nc(SCc3cccc(Cl)c3)n(N)c(=O)c2c1C
InChIKey: COOJLBLUBZUURY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 395.89, ALogP 3.21, HBA 8, HBD 1, PSA 87.21, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)c(OC)c1
InChIKey: IVIZNVBNIFPTGT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.42, ALogP 3.46, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)NCc1ccccc1
InChIKey: LRVGRFVKPHNRSM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 569.75, ALogP 4.27, HBA 8, HBD 1, PSA 106.42, QED 0.3
Compound (SMILES): Cc1ccn2cc(C(=O)NCc3ccco3)nc2c1
InChIKey: UJPHTQIHHVNPFJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.28, ALogP 2.17, HBA 4, HBD 1, PSA 59.54, QED 0.78
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCC(=O)N1CCc2ccccc21
InChIKey: XXHMDKIVGVPYPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.49, ALogP 3.12, HBA 3, HBD 1, PSA 35.91, QED 0.86
Compound (SMILES): C=CCn1c(SCC(=O)NCCOC)nc2scc(-c3ccco3)c2c1=O
InChIKey: MIIHSDBXMKDZIL-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.5, ALogP 2.76, HBA 8, HBD 1, PSA 86.36, QED 0.25
Compound (SMILES): O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccccc2F)C1
InChIKey: QGFZLRJIWIUDIW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.37, ALogP 4.3, HBA 4, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): COC(=O)c1ccc(CC(C(=O)c2ccccc2)N(C)C)cc1.Cl
InChIKey: DTLQPJXHDXQECP-UHFFFAOYSA-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 311.38, ALogP 2.83, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CCN(Cc2cccc(C)c2)C3)cc(OC)c1
InChIKey: FNXAJOKREZZIPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.49, ALogP 4.1, HBA 6, HBD 1, PSA 59.51, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F
InChIKey: XUHGFQSXOLWNFW-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.42, ALogP 3.83, HBA 6, HBD 0, PSA 56.59, QED 0.6
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)cc1
InChIKey: ZAEJLQXNKYASEU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.4, ALogP 3.66, HBA 5, HBD 2, PSA 87.72, QED 0.75
Compound (SMILES): O=C1CCCN1CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: XXNRCHRSQGAOGQ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.84, ALogP 2.89, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): CCCCn1c(=N)n(CCCOc2ccc(F)cc2)c2ccccc21
InChIKey: KDPAKGRMCVOZIC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.43, ALogP 4.33, HBA 4, HBD 1, PSA 42.94, QED 0.61
Compound (SMILES): CCc1ccc(OCC(=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: XUIJTNVPGZKHGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.33, ALogP 3.32, HBA 5, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): COCCNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12
InChIKey: CGDIWFVZRLJVCB-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.41, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc(O)c4c(-c5ccc(Cl)cc5)csc4n3)CC2)cc1
InChIKey: FYSOLOBOMJZVJU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.97, ALogP 4.75, HBA 7, HBD 2, PSA 72.72, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)N2CCC(c3ccncc3)CC2)cc1
InChIKey: OIGGFXDTANXGID-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.51, ALogP 3.85, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3n2)o1
InChIKey: GNIYRKVGNKCNDD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.51, ALogP 4.31, HBA 5, HBD 1, PSA 92.51, QED 0.5
Compound (SMILES): NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: UIMOJFJSJSIGLV-JNHMLNOCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.41, ALogP -2.88, HBA 12, HBD 5, PSA 253.9, QED 0.11
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78
InChIKey: YXBUQQDFTYOHQI-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Mixed-type inhibition of rat liver cytosolic TrxR1 by Lineweaver-Burk plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 520.45, ALogP 4.26, HBA 9, HBD 7, PSA 175.75, QED 0.12
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-QMKUDKLTSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PRKACA (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of C-terminus flag-tagged MEK1 expressed in baculovirus infected insect cells using [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)O)cc1
InChIKey: NOAXOYPKZRNSHN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in 293-F cells pre-incubated for 20 mins before Gly-Pro-pNA substrate addition and measured after 90 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.41, ALogP 3.72, HBA 3, HBD 2, PSA 76.21, QED 0.88
Compound (SMILES): O=C(O)CC[C@@H](O)C(=O)O
InChIKey: HWXBTNAVRSUOJR-GSVOUGTGSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 residues) expressed in Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 148.11, ALogP -0.7, HBA 3, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 by surface plasmon resonance in presence of ATP
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: RIXHCYHQTKRWDU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.31, ALogP 1.62, HBA 6, HBD 4, PSA 118.53, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOCC2)n1
InChIKey: IBSXLFOFZRSWEZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.02, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: WNVXQKKSIHKYCX-SECBINFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.38, ALogP 1.41, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCO[C@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: NCSQDKMOKNQGSG-SFHVURJKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 430.47, ALogP 2.03, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-ZBFHGGJFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: GAMJJHMLLXIWRZ-GXTWGEPZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.54, ALogP 3.07, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1
InChIKey: YEIVLMDWYXFKHN-TZMCWYRMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.54, ALogP 2.92, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-GOSISDBHSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human factor 5a light chain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 15710 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1
InChIKey: SPSRJAZORUFUOI-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length GST-tagged CARM-1 (unknown origin) expressed in Spodoptera frugiperda cells using histone H3 and tritiated-SAM as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.5, ALogP 4.38, HBA 3, HBD 2, PSA 40.29, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: HJUDFJRTVGXBRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.43, ALogP 2.76, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: MTGVDZIMBQRGPD-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 336.33, ALogP 1.89, HBA 5, HBD 3, PSA 144.43, QED 0.58
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)c1
InChIKey: ZYTDQGRQFPNBGA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.43, ALogP 3.09, HBA 5, HBD 2, PSA 89.13, QED 0.51