lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1
InChIKey: LITCPPCXQONGLJ-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 492.38, ALogP 3.17, HBA 6, HBD 3, PSA 113.08, QED 0.47
Compound (SMILES): NC(=O)c1nc(-c2ccco2)nc2c1nc(O)n2-c1ccc(Cl)c(Cl)c1
InChIKey: XTKVGYICXHOKJK-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 390.19, ALogP 3.19, HBA 7, HBD 2, PSA 120.06, QED 0.55
Compound (SMILES): O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC(c1ccccc1)c1ccccc1
InChIKey: SGBGAVVZRGNMFF-OQKWZONESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.59, ALogP 5.8, HBA 5, HBD 1, PSA 55.4, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NNC(=O)c2ccc(Br)o2)cc1
InChIKey: LCWQUHMXFPMYBO-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 47269 nM (pChEMBL 4.329999923706055)
Descriptors: MW 419.28, ALogP 1.73, HBA 5, HBD 4, PSA 126.79, QED 0.26
Compound (SMILES): COc1ccc(Nc2nnc(Cc3ccccc3Cl)c(O)n2)cc1
InChIKey: ZBMFTFAJAFULFD-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 342.79, ALogP 3.57, HBA 6, HBD 2, PSA 80.16, QED 0.74
Compound (SMILES): O=C(c1cc(C(=O)c2ccco2)cc(C(=O)c2ccco2)c1)c1ccco1
InChIKey: UFUGAPUUZBWVEG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.32, ALogP 4.16, HBA 6, HBD 0, PSA 90.63, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1
InChIKey: DHUJCFGQPBNYPE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.14, ALogP 3.62, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): OCC1(CCCc2ccccc2)CCN(Cc2cc(F)ccc2F)CC1
InChIKey: JXWRZNOWCILLQQ-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 359.46, ALogP 4.56, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1
InChIKey: UCENACHZUAPBBP-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 425.53, ALogP 2.57, HBA 6, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1
InChIKey: SBZCRTNWUMXPLR-KHPPLWFESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.43, ALogP 2.9, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CCC(C)COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: QVVAWWQCKYLLLL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.54, ALogP 4.93, HBA 5, HBD 1, PSA 81.54, QED 0.49
Compound (SMILES): O=C(NC(=S)N1CCCCC1CO)C12CC3CC(CC(C3)C1)C2
InChIKey: LIDKKHXSBONYOA-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 336.5, ALogP 2.45, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(N)cc(O)n2)cc1C
InChIKey: YJXSXTRKKLGQOJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.36, ALogP 2.36, HBA 6, HBD 2, PSA 89.1, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)c2cccnc2Cl)c1
InChIKey: ONXNDWYJBOBRIM-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 335.74, ALogP 2.79, HBA 6, HBD 0, PSA 74.72, QED 0.46
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: VNGGEMAVFNIXHV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1
InChIKey: MSLHBYZBEOEIFP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.47, ALogP 2.79, HBA 7, HBD 1, PSA 99, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cn1
InChIKey: OECUTVAWDCWOGY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 316.74, ALogP 2.68, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CCN(CC)P(=O)(C(NC(=O)OC)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(CC)CC
InChIKey: YCSSZVVFGWDXAN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 479.35, ALogP 4.72, HBA 3, HBD 1, PSA 61.88, QED 0.32
Compound (SMILES): COc1ccc(-c2nncnn2)cc1
InChIKey: AFBJTTXQSHVNCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 188.19, ALogP 0.94, HBA 5, HBD 0, PSA 60.79, QED 0.7
Compound (SMILES): C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(Cl)cc1
InChIKey: IEUQVOJFMFUAJA-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 330.81, ALogP 4.86, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): CN(c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O
InChIKey: DGYIXMUSCOUTJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.92, ALogP 2.7, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3C)c(C)oc2c1
InChIKey: CRWPQBRWLKHRDN-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 280.32, ALogP 4.09, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: URSLTNDBAKWHBT-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 326.32, ALogP 3.46, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1
InChIKey: FLWVXQIGDIOZPG-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 370.41, ALogP 2.19, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIKey: NUUNNOOOUBSUKV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.81, ALogP 2.47, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): COc1ccc(CNC2CCCCC2C)c(OC)c1
InChIKey: XQVGEFBUWFDHKZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.38, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(F)cc1
InChIKey: JKAQEOXTVFXLSB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.8, ALogP 3.86, HBA 5, HBD 1, PSA 81.18, QED 0.73
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)O)[nH]c2ccccc12
InChIKey: KTIFDJICFDDONZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 410.43, ALogP 5.23, HBA 2, HBD 4, PSA 106.18, QED 0.32
Compound (SMILES): Cc1cc(SCC(=O)NC(=O)NCc2ccco2)nc2ccccc12
InChIKey: GPUHKBPISFCFOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.42, ALogP 3.25, HBA 5, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1
InChIKey: GRWNJENTXTVQJE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 420.88, ALogP 1.01, HBA 7, HBD 1, PSA 79.16, QED 0.68
Compound (SMILES): CONC=NC(=O)c1c(OC)ccnc1Oc1ccccc1
InChIKey: NCSAWDDXAZUIQN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.3, ALogP 2.2, HBA 5, HBD 1, PSA 82.04, QED 0.5
Compound (SMILES): CCCCn1c(S)nnc1-c1ccc([N+](=O)[O-])cc1
InChIKey: XTDXECUCAARQGR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.34, ALogP 2.94, HBA 6, HBD 1, PSA 73.85, QED 0.52
Compound (SMILES): S=C(NC1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: INATXWGGHFJGIQ-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 323.89, ALogP 3.28, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)c1C
InChIKey: SZWRVNFLTWEBLA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.45, ALogP 3.45, HBA 7, HBD 2, PSA 131.51, QED 0.49
Compound (SMILES): CC1CCN(c2c(NCc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)c(=O)c2=O)CC1
InChIKey: TVCYUDHPAXBYKG-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 478.64, ALogP 3.22, HBA 6, HBD 1, PSA 72.96, QED 0.64
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCc2ccccn2)cc1
InChIKey: WEVYSDHOAPFATC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.33, ALogP 1.9, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)C2=NNC(=O)CC2)cc1
InChIKey: NFIQNGYHVQYLHW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 393.49, ALogP 2.93, HBA 5, HBD 2, PSA 88.38, QED 0.84
Compound (SMILES): Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(c1ccco1)C3
InChIKey: HEYHTKDNMRRVIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 4.21, HBA 5, HBD 0, PSA 60.4, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1
InChIKey: FDQMWWWTILFTKR-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 338.39, ALogP 3.82, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)NCc3ccccc3)nc2c1
InChIKey: FBLKIRQKVHWAPO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.59, ALogP 1.92, HBA 9, HBD 1, PSA 102.76, QED 0.27
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O
InChIKey: XPMMVMWXOMMPRD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.57, ALogP 2.47, HBA 6, HBD 2, PSA 106.2, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2coc(C)c2)cc1
InChIKey: FAXMGCOVVOJXQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.25, ALogP 2.85, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IOFQWDYNTLOPPW-VOTSOKGWSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 355.35, ALogP 2.19, HBA 5, HBD 0, PSA 96.9, QED 0.48
Compound (SMILES): Cc1ccccc1C(N)c1ccncc1.Cl
InChIKey: BAWKVLOJJPMGPY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 198.27, ALogP 2.44, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1
InChIKey: HLUYUFDTZBXCJJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.58, ALogP 0.63, HBA 6, HBD 0, PSA 82.63, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIKey: ZWLSVJFDRGVAME-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.57, ALogP 4.26, HBA 5, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): C=CCn1c(SCC(=O)O)nnc1-c1ccccc1
InChIKey: GZZCGBONHJILEF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.33, ALogP 2.31, HBA 5, HBD 1, PSA 68.01, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: UBFWECHKVMYQJF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.48, ALogP 0.86, HBA 7, HBD 2, PSA 117.28, QED 0.69
Compound (SMILES): Nc1nc(NCc2ccco2)nc(N2CCCC2)c1[N+](=O)[O-]
InChIKey: JLQKIPRBSDZAAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.31, ALogP 1.77, HBA 8, HBD 2, PSA 123.35, QED 0.63
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C
InChIKey: JMLULRKCHYGMLV-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.55, ALogP 4.26, HBA 6, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cccc(C)c2)cc1
InChIKey: DJCTYDSZKCUYCL-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 250.31, ALogP 2.95, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(Cl)c1C
InChIKey: ZRCTWNUFYGPSRA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.78, ALogP 2.56, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): CC12CCC3(CO)COC(c4ccccc4O1)C2C3
InChIKey: JPABUXDNLBKOTH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 260.33, ALogP 2.69, HBA 3, HBD 1, PSA 38.69, QED 0.84
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: XWIRBEBSCFSEID-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.61, ALogP 3.89, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2sc(=S)n(-c3cc(C)ccc3F)c2N)cc1
InChIKey: JDIQSBZPMYGVSY-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 373.48, ALogP 4.86, HBA 5, HBD 2, PSA 60.05, QED 0.64
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIKey: HBVIUQRSDMYKQV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.43, ALogP 3.3, HBA 6, HBD 1, PSA 66.51, QED 0.56
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)cnc2c(-c3ccc(F)cc3)cnn12
InChIKey: RXGWHWRZNGEZOH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.77, ALogP 4.44, HBA 4, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIKey: IXDPNCWLSMFJMU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.54, ALogP 4.74, HBA 7, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): Cn1c(SCc2cccc3ccccc23)nnc1-c1ccco1
InChIKey: CEKDQGJKJXMXCT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.41, ALogP 4.52, HBA 5, HBD 0, PSA 43.85, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1
InChIKey: ZDXDTRDQJPEQRA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.51, ALogP 3.82, HBA 4, HBD 0, PSA 68.28, QED 0.81
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C1=COCCO1
InChIKey: MRXDFUUMMMECGX-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 334.3, ALogP 2.31, HBA 5, HBD 2, PSA 89.65, QED 0.84
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JILAJNMSXGFQFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.43, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CC(C)Nc1nc(Cl)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: TZYLZLJCFUDOTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.84, ALogP 1.43, HBA 9, HBD 1, PSA 132.18, QED 0.58
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1
InChIKey: NRYSBSVYLQPLRQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.37, ALogP 3.49, HBA 8, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): CC(C)n1c(Sc2nccn2C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CGQBOVIIOVEYMO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.41, ALogP 0.9, HBA 9, HBD 0, PSA 79.64, QED 0.71
Compound (SMILES): Cc1nc(SCc2ccccc2)nc2c1CCC2
InChIKey: CJHXONWKMUNSNA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.37, ALogP 3.57, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1=C(CC2)C(c2ccc(C)cc2)NC(S)=N1
InChIKey: JDSMDRJDIMAIHD-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 336.46, ALogP 4.29, HBA 3, HBD 2, PSA 33.62, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: UIUJCZSPMQHJQE-BQYQJAHWSA-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 332.41, ALogP 2.97, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)cc1
InChIKey: UCYYADVAVMODDT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.58, ALogP 4.26, HBA 6, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO
InChIKey: HUZPSPDFNXNSDH-JKSBSHDWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.53, ALogP 3.93, HBA 5, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)c2ccccc21
InChIKey: RBYOCUDWQCQSAM-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 266.3, ALogP 2.88, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)Sc1ccc(C)cc1
InChIKey: UAALWKYRLFHZAB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.47, ALogP 3.92, HBA 6, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)C(=O)NNC(=O)COc1ccc2ccccc2c1
InChIKey: IMWFFAWWYVKGBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.4, ALogP 2.01, HBA 5, HBD 3, PSA 105.76, QED 0.45
Compound (SMILES): CCCC(=O)Nc1nnc(Cc2ccccc2)s1
InChIKey: YSRDUVDTLWERHU-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.35, ALogP 2.87, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(CCC1=NS(=O)(=O)c2ccccc2N1)NC1CCCCCCC1
InChIKey: RXVBCPIEWXIAIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.48, ALogP 3.21, HBA 4, HBD 2, PSA 87.63, QED 0.86
Compound (SMILES): Cc1cc(C)nc(Nc2nc3ccccc3s2)n1
InChIKey: PLHCEZLRRVUOQJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.33, ALogP 3.45, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1
InChIKey: LEEGEPYAIONGQW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 13137 nM (pChEMBL 4.880000114440918)
Descriptors: MW 551.63, ALogP 2.59, HBA 9, HBD 3, PSA 159.1, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1C
InChIKey: RJKDDPIEZMVDQR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.46, ALogP 2.47, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): c1cc(C(c2nnnn2C2CCCC2)N2CCOCC2)ccn1
InChIKey: JEKVVIFIZUGAPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.39, ALogP 1.6, HBA 7, HBD 0, PSA 68.96, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: SWXNMDSDDMMRFR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 3.03, HBA 6, HBD 1, PSA 105.96, QED 0.57
Compound (SMILES): Nc1ccccc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: FYDAFIHEDUGSBJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.46, ALogP 4.12, HBA 5, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(F)cc2)CC(=O)N1CCc1ccccc1
InChIKey: WOMKYCWYLWPRQW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 1.43, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: YNGQRIDCMUQLLA-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 344.28, ALogP 3.31, HBA 5, HBD 1, PSA 90.06, QED 0.58