lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)NCC1CCCO1
InChIKey: VRSPLXPKGJJIKM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.57, ALogP 4.09, HBA 8, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): COc1c(C(CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: NUYFKDBCHFKOBT-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 414.45, ALogP 4.82, HBA 7, HBD 1, PSA 91.29, QED 0.7
Compound (SMILES): CCN(C(=O)c1cc(Cl)ccc1OC)C1CCCCC1
InChIKey: JVAIOAXSBKKHIE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.81, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: PPIPRCBNQISFCA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated-BH3 peptide from Bcl-xL by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.84, ALogP 5.33, HBA 5, HBD 1, PSA 97.51, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1C
InChIKey: CLYXECZQRJJJCP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.36, ALogP 3.17, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C(CCSc1nnc(-c2ccncc2)o1)Nc1cccc2ccccc12
InChIKey: GKQASRSNLIBPRT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.44, ALogP 4.41, HBA 6, HBD 1, PSA 80.91, QED 0.5
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: YLNVRKZGLURYIK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.89, ALogP 1.29, HBA 7, HBD 1, PSA 110.48, QED 0.57
Compound (SMILES): COc1cc(-c2nnc3sc(-c4cccs4)nn23)cc(OC)c1OC
InChIKey: YFCKJIMEOCHEDU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.61, HBA 9, HBD 0, PSA 70.77, QED 0.53
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2)cc1.Cl
InChIKey: ACLHNNWVVBUDME-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 353.47, ALogP 5.14, HBA 3, HBD 1, PSA 29.85, QED 0.52
Compound (SMILES): COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3o2)n1
InChIKey: OBAYJABSUJXLMA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 346.37, ALogP 2.37, HBA 8, HBD 1, PSA 99.37, QED 0.68
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2Cl)ncn1
InChIKey: XGWHQWZKOFLFFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC(C)C(=O)NCC1CCCCC1
InChIKey: GBKDFAXYIABNRY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.6, ALogP 3.41, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3[nH]c(O)nc3c2)cc1C
InChIKey: WUCZPGWFIZXWHC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.4, ALogP 3.91, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.OCCN(Cc1ccccc1)Cc1c[nH]nc1-c1ccc(F)cc1
InChIKey: LEDHOCUQTJENBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.39, ALogP 3.21, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): C1CCN(c2nc(N3CCCCC3)nc(N3CCNCC3)n2)CC1
InChIKey: OURNSQBCMZOFSW-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.47, ALogP 1.26, HBA 7, HBD 1, PSA 60.42, QED 0.89
Compound (SMILES): COc1ccc(Oc2ncc(CN3CCN(c4ccccc4)CC3)s2)cc1
InChIKey: LRSXOQZHZBWFGI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.5, ALogP 4.27, HBA 6, HBD 0, PSA 37.83, QED 0.64
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccnc3ccccc23)c(=O)n(C)c1=O
InChIKey: JQKXLBMNJYRHOL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.35, ALogP 0.25, HBA 9, HBD 1, PSA 126.28, QED 0.52
Compound (SMILES): COc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1
InChIKey: YZBJZQVOJCYDEQ-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 298.37, ALogP 2.94, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): Cc1cccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1
InChIKey: QYYCMQCQUCFAAQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3981071.7 nM (pChEMBL 2.4000000953674316)
Descriptors: MW 436.92, ALogP 2.5, HBA 5, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): CCCOc1ccc(Cn2cnc3ccccc32)cc1
InChIKey: FZLZHCYTIDRDAU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.34, ALogP 3.87, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIKey: ARFGRAMJYMBZTN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.38, ALogP 2.68, HBA 6, HBD 0, PSA 67.91, QED 0.81
Compound (SMILES): Cc1c(N/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: WEEXUPRKDOVISY-RGEXLXHISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.47, ALogP 2.24, HBA 7, HBD 2, PSA 105.44, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1
InChIKey: RMRZLHHRANTSNF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.37, ALogP 4.19, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: SNZLNDOMNMJIPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 2.44, HBA 4, HBD 1, PSA 57.95, QED 0.86
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4F)ccc3o2)cc1)c1ccccc1F
InChIKey: RDVKKKXAPDEYIR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.45, ALogP 6.28, HBA 4, HBD 2, PSA 84.23, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2nnc(C3=COCCO3)o2)cc(OC)c1OC
InChIKey: SZAPURFXCIJNEF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.33, ALogP 1.69, HBA 9, HBD 1, PSA 114.17, QED 0.82
Compound (SMILES): Cc1c(NC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: BLVFBXQGQFQKFH-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 375.38, ALogP 2.84, HBA 6, HBD 1, PSA 86.24, QED 0.56
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)cc1
InChIKey: UJLSMINJLZJZEX-SGIRGMQISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCc2cccc(Br)c2)cc1
InChIKey: KYWXRBWROIWDIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.22, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIKey: ZAEDTEOPJIDXIX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.41, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.8
Compound (SMILES): O=C(CCN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: IFRWOBDRZKXFKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.44, ALogP 1.07, HBA 5, HBD 0, PSA 73.82, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cncc(Br)c1
InChIKey: HZOQOYSHTJZSII-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.18, ALogP 3.27, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2ccccc12
InChIKey: CZYNUKPCSYBXCE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: WJJQJFBTEVLVNX-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 297.31, ALogP 2.12, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1
InChIKey: YINQECRHQGYPSW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.17, ALogP 3.5, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: NXTITQCEWUHFET-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 478.91, ALogP 1.81, HBA 7, HBD 0, PSA 110.29, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)CC(NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1OC
InChIKey: JPVJZFJRWQZHAI-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.61, ALogP 2.71, HBA 6, HBD 3, PSA 122.83, QED 0.42
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1
InChIKey: DMBFFBNAAFUDMY-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 483.01, ALogP 4.91, HBA 5, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: QWCCPFNBTXBJLC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.8, ALogP 3.79, HBA 5, HBD 1, PSA 39.94, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCCN(S(C)(=O)=O)C1
InChIKey: RTIJBRDLOCTHJQ-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 405.31, ALogP 1.75, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NCc2ccco2)c2ccccc2n1
InChIKey: LLNDNZYZGSBCMI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.07, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1C
InChIKey: YLHSLAAEBRNSCV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.62, ALogP 5.08, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): COCCNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BXCJWVWJJYQBRU-RSPLEMODSA-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 424.54, ALogP 4.08, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): COc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(OC)c1
InChIKey: OTVQXBLDWXLWOE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.41, ALogP 2.76, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): Cc1n[nH]c(SCC(=O)NCC(C)C)c1[N+](=O)[O-]
InChIKey: HHKAMPNORVNYGR-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 272.33, ALogP 1.49, HBA 5, HBD 2, PSA 100.92, QED 0.46
Compound (SMILES): Cc1cccc(N=C(S)N(CCN(C)C)Cc2cc3cc(C)ccc3nc2O)c1
InChIKey: DBQAGUMLYFGTDK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.57, ALogP 4.54, HBA 4, HBD 2, PSA 51.96, QED 0.36
Compound (SMILES): Oc1ncnc2sc3c(c12)CCC3
InChIKey: MZAZSAHKQBGEMA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.24, ALogP 1.89, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCc1ccc(-n2nc(C)c3c(C(=O)Nc4cc(C)ccc4C)cc(C)nc32)cc1
InChIKey: IWTPIVFOVWIENV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.51, ALogP 5.47, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CC1=C(C(N)=O)C(c2cccc(C)c2)n2nc(-c3ccc(Cl)cc3)nc2N1
InChIKey: JQZHIJVSJSFQFC-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.85, ALogP 3.68, HBA 5, HBD 2, PSA 85.83, QED 0.73
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1nc2ccccc2[nH]1
InChIKey: XAHKNBKJLREYGP-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 314.31, ALogP 1.29, HBA 6, HBD 2, PSA 118.74, QED 0.54
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2)CC1
InChIKey: KFQAWJJFOOWHJM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 374.48, ALogP 3.82, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1
InChIKey: BRWXIILGXJZAAE-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 445.59, ALogP 3.86, HBA 6, HBD 0, PSA 52.57, QED 0.61
Compound (SMILES): Cn1nc(C(=O)Nc2cccnc2)c2ccccc2c1=O
InChIKey: LSBAMQBJSHUMOZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.29, ALogP 1.58, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(OC)c(OC)c2)N2Cc3ccccc3C2=O)cc1
InChIKey: WYEBTDFHMJMUKR-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 446.5, ALogP 4.44, HBA 5, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3cc(Br)c[nH]c-3n2)cc1
InChIKey: KRLMZCLLEGEKDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.29, ALogP 3.97, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCc1n[nH]c(SCc2ccc(Br)cc2)n1
InChIKey: LBPUJWIJKOUMBZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.21, ALogP 3.42, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1c(C)n(CC(O)CNCCO)c2ccccc12.O=C(O)C(=O)O
InChIKey: JYDUSFNKOYADJV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.35, ALogP 1.2, HBA 4, HBD 3, PSA 57.42, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: YIXZSHMHCPWXHV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.3, ALogP 3.2, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)no2)c1
InChIKey: WCTLTWPDVZDNQP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.93, ALogP 5.13, HBA 7, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1N(C)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O
InChIKey: NUCVZGGYDAFLNT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 604.11, ALogP 2.39, HBA 11, HBD 0, PSA 130.83, QED 0.31
Compound (SMILES): O=C(CN1CC[n+]2c(-c3cccs3)csc21)c1ccc(Br)cc1.[Br-]
InChIKey: XHPMPDJQMCXCJW-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.35, ALogP 4.23, HBA 4, HBD 0, PSA 24.19, QED 0.48
Compound (SMILES): C/C=C(\C)CN1CCN(c2cc(C)ccc2C)CC1
InChIKey: CAHYBXRVISPHFZ-LHHJGKSTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.41, ALogP 3.39, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1ccccc1Br
InChIKey: IDUHOPAVYDYLLW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.28, ALogP 3.74, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1
InChIKey: VKZPWZXMHGZWDZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.83, ALogP 3.17, HBA 3, HBD 0, PSA 42.31, QED 0.87
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIKey: BSUXGZTXJWZSKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.46, ALogP 4.09, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): O=c1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c2cc(O)ccc2o1
InChIKey: ZZRKUYUTTGDFAH-QPJJXVBHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.46, ALogP 3.33, HBA 5, HBD 1, PSA 56.92, QED 0.69
Compound (SMILES): CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FUXZJQSSOMPVTC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 496.62, ALogP 4.09, HBA 9, HBD 0, PSA 107.01, QED 0.34
Compound (SMILES): COc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: PGLXSBJEJSUXOB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COC(=O)C(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: OSHCFTBAOPNJIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.48, ALogP 1.44, HBA 9, HBD 0, PSA 88.12, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: MAYHCQZMOXKEIU-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 423.49, ALogP 3.21, HBA 4, HBD 3, PSA 104.2, QED 0.4
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2Cc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: PYTIZZYLOBXTSM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.49, ALogP 3.97, HBA 5, HBD 1, PSA 75.48, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CCC1C2C(=O)C[C@]2(C)C1CC[C@]2(O)C(=O)CO
InChIKey: XOFYZVNMUHMLCC-UHMOYIGESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1
InChIKey: QZVMUCWFDPWEFA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.36, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC1CCCCN1C(=O)CSc1nnc(Cc2ccccc2)n1C
InChIKey: FOAPYTRQFJEDCN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.48, ALogP 2.9, HBA 5, HBD 0, PSA 51.02, QED 0.78
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HFRYWCYINLZLNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.48, ALogP 2.94, HBA 3, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1C
InChIKey: JZDIWSWFWGYGGA-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 328.32, ALogP 2.87, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCCO2
InChIKey: CHYBZIJAZKEUBZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.29, ALogP 3.01, HBA 5, HBD 2, PSA 102.73, QED 0.67
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIKey: RKSZLYBJRMWRCR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.75, ALogP 1.65, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3cc(C)ccc3F)c(N)c12
InChIKey: ZLVBXAYXASCMPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 4.03, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIKey: LGMNIOBKWJVUPB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 380.79, ALogP 0.53, HBA 7, HBD 1, PSA 107.23, QED 0.45
Compound (SMILES): CCc1c(C)sc(N=C(S)N2CCN(CC)CC2)c1C(=O)OC
InChIKey: HOAAKHGIIAYNNX-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 355.53, ALogP 2.96, HBA 5, HBD 1, PSA 45.14, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1[N+](=O)[O-]
InChIKey: HZAKOPIWCCGFAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.44, ALogP 5.1, HBA 5, HBD 2, PSA 110.15, QED 0.34
Compound (SMILES): CCc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1
InChIKey: PWNKXEYEFBRNAK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.39, ALogP 4.19, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccccc1C(=O)NCCN1CCNC1=O
InChIKey: OIYACYWQAHSFJO-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 403.39, ALogP 2.36, HBA 3, HBD 4, PSA 102.57, QED 0.6
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIKey: LBWCXFNXCAXJQV-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3371 nM (pChEMBL 5.46999979019165)
Descriptors: MW 487.35, ALogP 2.85, HBA 6, HBD 1, PSA 87.15, QED 0.53
Compound (SMILES): CN(C)c1oc(COc2ccccc2F)nc1C#N
InChIKey: BSRSCXBLHXWSIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.26, ALogP 2.33, HBA 5, HBD 0, PSA 62.29, QED 0.84
Compound (SMILES): CCC1CN(C(=O)NCc2ccccc2)c2cc(C)ccc2O1
InChIKey: RCKGYPYRQOEKKN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.4, ALogP 3.88, HBA 2, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)NCC(=O)NCc2ccccc2)c(C)n(C)c1C
InChIKey: YSARGWRKWUMPER-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 407.49, ALogP 1.41, HBA 6, HBD 2, PSA 106.5, QED 0.64
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccco1
InChIKey: BWWHYFJVFWXICP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.53, ALogP 4.08, HBA 7, HBD 2, PSA 84.98, QED 0.35
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)cc3n2)s1
InChIKey: ZYMKZKRVUGDLKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 538.6, ALogP 6.46, HBA 7, HBD 1, PSA 77.11, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1N(C)C
InChIKey: VUKXIRAKMNCBQL-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 390.51, ALogP 2.82, HBA 4, HBD 2, PSA 85.51, QED 0.82
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIKey: PWZCQIWSPQSGHQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.48, ALogP 1.71, HBA 6, HBD 1, PSA 112.86, QED 0.56
Compound (SMILES): CCN(c1ccc(OC)cc1)c1[nH]cnc2ncnc1-2
InChIKey: SYEYEHLCMMHNNP-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 21783 nM (pChEMBL 4.659999847412109)
Descriptors: MW 269.31, ALogP 2.47, HBA 5, HBD 1, PSA 66.93, QED 0.79