lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)cc1
InChIKey: BSZOSNSHHVRUIO-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 473.55, ALogP 5.25, HBA 6, HBD 2, PSA 85.47, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3cccs3)cc2)CC1
InChIKey: UOWMIHBIYRODTC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.44, ALogP 3.03, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)cc2)cc1
InChIKey: YDVFCHFWXTUZKA-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 352.84, ALogP 3.56, HBA 4, HBD 0, PSA 60.44, QED 0.75
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)C2CC2)c2ccccc21
InChIKey: FCMUNUBGLSYLNQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.36, ALogP 4.15, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)C1CCCO1
InChIKey: DAMOOGIJYSKQLK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.51, ALogP 2.59, HBA 6, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccccc1NC(=O)c1ccco1
InChIKey: CJAXDWKUKBGOFL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.34, ALogP 3.49, HBA 6, HBD 1, PSA 94.57, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: BWHIVQYXIXNCDW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.32, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCCc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: SHPBGXDFDVJEKA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.43, ALogP 3.6, HBA 7, HBD 1, PSA 95.63, QED 0.46
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1
InChIKey: FHVLMVQBOUEZAV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.33, ALogP 3.24, HBA 6, HBD 0, PSA 78.88, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(OC)c1
InChIKey: NSXQFTLXVOYECC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.55, ALogP 3.77, HBA 8, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(-c3cccc(O)c3)n21
InChIKey: OUNBBIYHRZELDA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.35, ALogP 3.61, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccs1
InChIKey: OXVDVBZCVBPDOM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.36, ALogP 3.95, HBA 3, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: CDKBCHROXCQPOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.47, ALogP 2.56, HBA 7, HBD 2, PSA 123.94, QED 0.49
Compound (SMILES): S=C(NCCc1ccccn1)NC1CC2CCC1C2
InChIKey: OUSKFHAFKTWQAS-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.42, ALogP 2.28, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): Cc1cccc(C(C)(C)C)c1OCCOCCN1CCCC1
InChIKey: UXUBTDNKBPEAQW-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 305.46, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COCCNC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21
InChIKey: LKYBFDYSYZBZKB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.37, ALogP 0.57, HBA 7, HBD 1, PSA 95.47, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)n2)cc1
InChIKey: AXGVOYOTSMSGIX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.53, ALogP 4.81, HBA 6, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): COc1nc(N)c(S(=O)(=O)c2ccc(C)cc2)cc1C#N
InChIKey: XQLDMIDQMAYVKX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.34, ALogP 1.69, HBA 6, HBD 1, PSA 106.07, QED 0.92
Compound (SMILES): Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c2ccccc12
InChIKey: AJBIILVCGGKXBR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.61, ALogP 4.65, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1cnsn1
InChIKey: HMZWVIAWXTTWFK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.36, ALogP 2.02, HBA 6, HBD 2, PSA 79.38, QED 0.91
Compound (SMILES): C=C(C)COc1ccc2c3c(c(=O)oc2c1OCC(=C)C)CCC3
InChIKey: JZCCHAJIHIIDBP-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.39, ALogP 4.19, HBA 4, HBD 0, PSA 48.67, QED 0.59
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1
InChIKey: QAICUAZAFFMTRS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.35, ALogP 5.26, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): CCC(=O)N=C(Nc1cccc(OC)c1)Nc1nc(C)cc(C)n1
InChIKey: PBLKYWYSALBZSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 268.04 nM (pChEMBL 6.570000171661377)
Descriptors: MW 327.39, ALogP 2.92, HBA 4, HBD 2, PSA 88.5, QED 0.66
Compound (SMILES): CCCCn1c(=O)nc2n(-c3ccc(OC)cc3)c3ccccc3cc-2c1=O
InChIKey: JBZGDVJPCJXLLQ-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 375.43, ALogP 3.46, HBA 6, HBD 0, PSA 66.12, QED 0.5
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCOCC2)c1O
InChIKey: WCLDTQVHHGOWAP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.51, ALogP 3.76, HBA 7, HBD 1, PSA 80.73, QED 0.53
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)CC12
InChIKey: URPBIQPJABGDJD-VTVVEXCCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.45, ALogP 4.63, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Br)s1
InChIKey: YHLDYPWYBULXKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.25, ALogP 3.08, HBA 5, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): COc1cc(-c2nnc3sc(-c4ccco4)nn23)cc(OC)c1OC
InChIKey: WNICUXCFYASGBE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.38, ALogP 3.14, HBA 9, HBD 0, PSA 83.91, QED 0.54
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1nc2ccccc2s1
InChIKey: HXHLCLODPFQEDY-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 392.47, ALogP 4.72, HBA 7, HBD 1, PSA 80.91, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)Nc2ccccc2F)cc1
InChIKey: YUOZGIAWHDCZMN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): COCCN(Cc1ccccc1)C(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12
InChIKey: IAFJAWOJJJUCKO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.54, ALogP 5.21, HBA 5, HBD 0, PSA 60.89, QED 0.35
Compound (SMILES): O=C(O)CC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O
InChIKey: DKPZAGUPIXYZAL-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 416.48, ALogP 1.07, HBA 6, HBD 3, PSA 141.08, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(=Nc3cccc(C(=O)O)c3)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: ROECDIPTVUTTHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.42, ALogP 5.35, HBA 4, HBD 1, PSA 72.03, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccccc2)no1
InChIKey: FNKKABPYWMTMBD-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 308.34, ALogP 3.28, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: IHDPRNVWTWLKNM-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 291.37, ALogP 2.22, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): Nc1n[nH]c(-c2ccccc2)n1
InChIKey: GHUDJFJZFUVPIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1ccc(OC)cc1
InChIKey: CFFRKUKUGKQGFU-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 327.38, ALogP 2.34, HBA 6, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): Fc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: WEUMWAVTQBJRNN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.34, ALogP 4.57, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCCO)cc1Br
InChIKey: MOZZCSKTILCGTM-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 333.21, ALogP 1.05, HBA 4, HBD 3, PSA 70.59, QED 0.72
Compound (SMILES): CC1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIKey: KKRSTVAIVYMNBE-FXYWYECCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.31, ALogP 4.34, HBA 3, HBD 0, PSA 43.35, QED 0.76
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: YADBFJQCXNJIOD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.57, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-n2cnc3cc(C)c(C)cc32)nc1
InChIKey: HNMGOHXWAAKYCL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 358.47, ALogP 3.07, HBA 5, HBD 0, PSA 68.09, QED 0.7
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccccc3Br)ccc12
InChIKey: AHYKLURCZABYDI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10572 nM (pChEMBL 4.980000019073486)
Descriptors: MW 417.26, ALogP 4.46, HBA 4, HBD 1, PSA 76.74, QED 0.6
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1
InChIKey: JIPAYLYSQVIREG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.38, ALogP 3.56, HBA 6, HBD 2, PSA 99.03, QED 0.69
Compound (SMILES): COc1ccccc1-n1c(=O)oc2ccc(Cl)cc2c1=O
InChIKey: MZLLADLBCUWXKL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.7, ALogP 2.61, HBA 5, HBD 0, PSA 61.44, QED 0.73
Compound (SMILES): O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2
InChIKey: TYNYARLGOYQFEW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 68440 nM (pChEMBL 4.170000076293945)
Descriptors: MW 475.48, ALogP 4.72, HBA 7, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): Cc1c(C)n(CC(O)CN2C(=O)c3ccccc3S2(=O)=O)c2ccccc12
InChIKey: YBLZDROWXQJTHU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.46, ALogP 2.46, HBA 5, HBD 1, PSA 79.61, QED 0.75
Compound (SMILES): CCOC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OCC
InChIKey: BZAYIUFCXAOJMR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.43, ALogP 3.69, HBA 8, HBD 0, PSA 114.2, QED 0.14
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIKey: MHVXNLFUQJRZOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.5, ALogP 4.92, HBA 6, HBD 1, PSA 91.86, QED 0.33
Compound (SMILES): COC(=O)c1sc(Nc2ccccc2)nc1C
InChIKey: MIWAZZSIWVVADG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 248.31, ALogP 2.98, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1ccc2c(-c3ccccc3)cc(O)nc2c1
InChIKey: SASFZIYJZPZALO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.29, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1cccnc1
InChIKey: UPPRXLMOGHGFBR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.84, ALogP 3, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): Nc1n[nH]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIKey: JFLOLSPEDIXOBO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.24, ALogP 2.37, HBA 8, HBD 2, PSA 153.87, QED 0.63
Compound (SMILES): CC(C)COc1ccc(CN=C(N)N=C(N)N)cc1Cl.Cl
InChIKey: BTKVRWYWUAILRN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 297.79, ALogP 1.46, HBA 2, HBD 3, PSA 112.01, QED 0.56
Compound (SMILES): O=C(/C(Br)=C/Nc1cc(Cl)ccc1Cl)C(F)(F)F
InChIKey: BAEGDPWYNYBOSL-XQRVVYSFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.96, ALogP 4.77, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)CCNc1ncnc2c1cnn2-c1cccc(Cl)c1
InChIKey: MLFFOUYPWXAEID-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.81, ALogP 3.93, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
InChIKey: XWDZUYXLLHDFSJ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.29, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): COc1ccc2nc(C)c(CN3CCCCC3)c(O)c2c1
InChIKey: ZHIQWIVLBVTWOQ-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 286.38, ALogP 3.24, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): CC1CN(C(=O)c2ccc(COc3ccc4ccccc4c3)o2)CC(C)O1
InChIKey: OEHVLNLIGWVNOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 4.26, HBA 4, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: HKVGNVWVUJBRFC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.47, ALogP 3.35, HBA 7, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): CC1CCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIKey: MECBVDFKVYGXEC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.48, ALogP 3.55, HBA 6, HBD 1, PSA 93.94, QED 0.6
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: MZVPBUPUBDAXNL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.22, ALogP 2.23, HBA 6, HBD 0, PSA 99.65, QED 0.36
Compound (SMILES): CCCC12CN3CC(CCC)(CN(C1)C3c1c[nH]c3ccccc13)C2=O
InChIKey: WXNYAONBEMMDRV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 351.49, ALogP 3.95, HBA 3, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCOCC2)cc1
InChIKey: NTUSZHSPEMQYHY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.39, ALogP 3.02, HBA 6, HBD 1, PSA 98.38, QED 0.9
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIKey: OSIZEGISBQWQSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of compounds that inhibit HePTP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1661, AID2085]
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.93, ALogP 5.14, HBA 6, HBD 1, PSA 67.77, QED 0.46
Compound (SMILES): Oc1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: ZNJCTIKOECRRTD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.31, ALogP 4.08, HBA 3, HBD 3, PSA 44.29, QED 0.62
Compound (SMILES): COc1ccc2nc(N=C(N)N=C(S)Nc3c(C)cccc3C)nc(C)c2c1
InChIKey: ZHIFCMZXAZBPFC-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 394.5, ALogP 3.91, HBA 4, HBD 3, PSA 97.78, QED 0.36
Compound (SMILES): Oc1nc(SCc2cccc(Cl)c2)nc2ccccc12
InChIKey: CTEKFVDHYGGXEL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.79, ALogP 4.28, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): N#Cc1c(NC(=O)C2CC2)sc2c1CCCCC2
InChIKey: APBMWRVOIVNADD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 260.36, ALogP 3.24, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(O)c(Br)c1)c1c(C)n[nH]c1O
InChIKey: PDEZOGHRYPBKOQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13510 nM (pChEMBL 4.869999885559082)
Descriptors: MW 379.21, ALogP 2.81, HBA 5, HBD 5, PSA 118.05, QED 0.48
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccccc2Cl)Oc2ccccc21)NCc1cccnc1
InChIKey: ZOYIZEXNHURDLF-CIAFOILYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.87, ALogP 3.82, HBA 4, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): Cc1ccc(OCCSc2nc(NC(C)C)nc(NC(C)C)n2)cc1
InChIKey: LHMCRDKWPIDZSX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.52, ALogP 3.99, HBA 7, HBD 2, PSA 71.96, QED 0.52
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PGTVWKLGGCQMBR-FLBATMFCSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA alpha2beta1gamma2 receptor expressed in Xenopus laevis oocytes by two-microelectrode voltage-clamp assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.53, ALogP 4.99, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1
InChIKey: OFUWGCQDMVDLIR-RECXWPGBSA-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 446.41, ALogP 0.35, HBA 10, HBD 5, PSA 159.05, QED 0.37
Compound (SMILES): CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3cccnc3)C2=C(O)C1
InChIKey: KNQGYIMSXLKTFB-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.43, ALogP 4.86, HBA 4, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: BZNGGQRBMXLWNQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.38, ALogP 2.28, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): CC(C)(C)[C@H]1C=C(C(=O)NCc2ccccc2)O[C@@H](OCc2ccc(CO)cc2)C1
InChIKey: DYTVJFSMBUTIBL-JTHBVZDNSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  9438.7 nM (pChEMBL 5.025000095367432)
Descriptors: MW 409.53, ALogP 4.3, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)c1ccc2c(c1)OCCO2
InChIKey: ICIGPLYZFJJTKD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.38, ALogP 2.88, HBA 8, HBD 0, PSA 87.34, QED 0.51
Compound (SMILES): CCCc1nc2c(C)cc(C)cc2c(N)c1CC
InChIKey: CTHMZUGHOXRSPZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.37, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)c(C)o1
InChIKey: SFGJYILEQRVTLL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.6, ALogP 4.6, HBA 6, HBD 0, PSA 49.58, QED 0.58
Compound (SMILES): CC(C)CCNC(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: CTVRLZIPYHTHEJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 2.3, HBA 3, HBD 1, PSA 72.24, QED 0.62
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIKey: VVTUABBZLAUFCV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.4, ALogP 1.25, HBA 7, HBD 1, PSA 114.63, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC
InChIKey: UCBJYXSSVLMKOA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.53, ALogP 1.96, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CCC(=O)Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: AHGYNPDGONVWAO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.34, ALogP 2.8, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(C(C)CN(C)C)c2n1
InChIKey: IJAKWMKRPYLNJT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.5, ALogP 2.76, HBA 7, HBD 0, PSA 59.31, QED 0.68
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cc(-c3cccnc3)nc3ccc(C)cc13)oc1ccccc12
InChIKey: JGXJJNQQXHFXIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.51, ALogP 6.77, HBA 5, HBD 1, PSA 77.25, QED 0.31
Compound (SMILES): CCCC(C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O
InChIKey: VQVUOEGXGXTZRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.46, ALogP 4.18, HBA 4, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): CC/C(NCCCN1CCOCC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: SOLVUDMBJUNVRY-ISLYRVAYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.48, ALogP 1.24, HBA 6, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(O)c1
InChIKey: KICOEEWLGLMNPJ-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 355.31, ALogP 1.93, HBA 6, HBD 2, PSA 129.85, QED 0.48
Compound (SMILES): COc1ccccc1-c1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
InChIKey: BJAMGQQQXIDWLU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 97870 nM (pChEMBL 4.010000228881836)
Descriptors: MW 380.44, ALogP 2.92, HBA 6, HBD 1, PSA 66.15, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCC1=O
InChIKey: ALORMBMFWUPRMC-MDZDMXLPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.85, ALogP 2.6, HBA 6, HBD 0, PSA 81.5, QED 0.55
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1cccnc1
InChIKey: ROMNKFLHMPMTJP-LICLKQGHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.39, ALogP 3.31, HBA 5, HBD 1, PSA 83.85, QED 0.57