lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1
InChIKey: OLRHXGCVXQWWQP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.36, ALogP 3.72, HBA 4, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)n[nH]c1O
InChIKey: WWAQEVYNNMDUAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.82, ALogP 4.25, HBA 5, HBD 4, PSA 110.96, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2C)c1
InChIKey: PZJDIELBRRRAGY-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.45, ALogP 1.8, HBA 6, HBD 1, PSA 68.09, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)N2CCCC2)CC1.O=C(O)C(=O)O
InChIKey: RMTDSEXSHHHFGS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.41, ALogP 1.44, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: YVQAPJNUTKYYQM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.51, ALogP 1.23, HBA 7, HBD 1, PSA 110.08, QED 0.74
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O
InChIKey: PJWCRDQQMFOPJT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.98, ALogP 2.82, HBA 6, HBD 2, PSA 106.2, QED 0.43
Compound (SMILES): Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1
InChIKey: PIHACIWPPJHZSF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.25, ALogP 2.2, HBA 6, HBD 1, PSA 80.31, QED 0.91
Compound (SMILES): O=C(NC1CCCC1)c1cccc(Oc2ccccc2)c1
InChIKey: FABRMQUBHLTDQF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.36, ALogP 4.15, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCCNC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIKey: NIYIDGPBRKIGMD-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 367.2, ALogP 2.74, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C
InChIKey: PJNKZZAHEARXBH-ZWEMGWPWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.53, ALogP 4.63, HBA 6, HBD 1, PSA 84.21, QED 0.47
Compound (SMILES): CCCCNc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: CUWFDRZNPWAVKH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.44, ALogP 3.15, HBA 5, HBD 3, PSA 127.36, QED 0.33
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1
InChIKey: YXWYZKSGKOCNRY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.42, ALogP 3.85, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: BWQSAQDKVLVYBA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.43, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: QBBKAYKWUIAURA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.38, ALogP 2.33, HBA 6, HBD 1, PSA 102.16, QED 0.76
Compound (SMILES): CCC(=O)Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: NMGKATOLDUQYPD-CMDGGOBGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.33, ALogP 3.06, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4cccc(C)c4)CC3)n2)c1
InChIKey: DUDCSMCZJQVQAG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.6, ALogP 4.87, HBA 5, HBD 1, PSA 40.96, QED 0.37
Compound (SMILES): O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCC(N2CCCCC2)CC1
InChIKey: LVKVMTLXBQFRMT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.98, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): NC(=O)CC1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCCC(C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NXWUCXZUYXHAHV-RUXDESIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 602.34, ALogP -1.08, HBA 8, HBD 4, PSA 217.06, QED 0.19
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccccc2Br)n1
InChIKey: LFZPKEYIGZKMGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.12, ALogP 1.61, HBA 5, HBD 2, PSA 96.97, QED 0.84
Compound (SMILES): C=CCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC
InChIKey: SLEYGBSGUILAFB-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 336.85, ALogP 3.16, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccccc1N1CCCCC1
InChIKey: XZRMCLAOYHDATQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3304 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.45, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc(OC)c1
InChIKey: OENQDWFSCBRDDV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.43, ALogP 2.6, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: OHRXLYKOUYOEKV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.83, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C
InChIKey: DFEUPUXFAKVRBI-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 403.5, ALogP 2.12, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): Cc1sc2nc(CSc3ccccc3)nc(N3CCOCC3)c2c1C
InChIKey: ACTWFMPOQDAIBV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.53, ALogP 4.44, HBA 6, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): O=C(O)c1nn(Cc2nc3ccccc3o2)c(=O)c2ccccc12
InChIKey: KDMYMNBYJZEVCL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.29, ALogP 2.28, HBA 6, HBD 1, PSA 98.22, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)NCC1CC1(Cl)Cl
InChIKey: PCSYGMJTGWGWIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.16, ALogP 3.01, HBA 2, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CCCC(=O)Nc1cc(=O)n(C)c(=O)n1C
InChIKey: RCIZIAKTYOYNBY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 225.25, ALogP -0.18, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C)(C(=O)Nc2c(C)cccc2C)c2ccccn2)cc1
InChIKey: VVMQRJVZHNVBRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.95, ALogP 4.83, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)cc13)CCCC2
InChIKey: HLEXQDWOJQNJIW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.66, ALogP 4.05, HBA 5, HBD 2, PSA 116.67, QED 0.58
Compound (SMILES): CCCC(C(=O)O)N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S
InChIKey: ZDMIDMZFBBFZMA-WQLSENKSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.02, HBA 5, HBD 2, PSA 86.29, QED 0.63
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)NCC1CCCO1
InChIKey: FLBINFKSPTYTGZ-KZUDCZAMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.36, ALogP 1.25, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccc(F)cc1)c1ccccn1
InChIKey: JUERKWWYIFOHDZ-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 310.33, ALogP 4.22, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O)cc1
InChIKey: IONFVDAXKGJXRG-XQNSMLJCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.47, ALogP 4.7, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): CC1CN=C(NCc2ccc(F)cc2)S1
InChIKey: CUSPFAAWYKKALO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.3, ALogP 2.41, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: ZJBHOPLSPMOUGE-GXDHUFHOSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.39, ALogP 2.43, HBA 6, HBD 1, PSA 89.05, QED 0.57
Compound (SMILES): Cc1cnc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)s1
InChIKey: RZBKVBXMQDMLBS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.36, ALogP 1.34, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): COc1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: HWINPZKFOPHTLI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.3, ALogP 2.42, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIKey: QDRZGVYHJHZZEC-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 449.58, ALogP 3.43, HBA 7, HBD 0, PSA 90.19, QED 0.59
Compound (SMILES): COc1cccc(C(=O)NCC(=O)OCC(=O)C(C)(C)C)c1
InChIKey: WIQBLKMXPMEOPT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP 1.58, HBA 5, HBD 1, PSA 81.7, QED 0.81
Compound (SMILES): CCN(Cc1cnn(C)c1)Cc1nc(C2(c3ccc(C)cc3)CCCC2)no1
InChIKey: VMKMMNJFDMQWRS-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 379.51, ALogP 3.99, HBA 6, HBD 0, PSA 59.98, QED 0.62
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC
InChIKey: QQPYSSRVXYDNEL-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  9580 nM (pChEMBL 5.019000053405762)
Descriptors: MW 436.53, ALogP 4.55, HBA 5, HBD 0, PSA 68.2, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1
InChIKey: UUHXNSHJUGPQDR-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 376.41, ALogP 3.97, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): COc1ccc(N(C(=O)COc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CJIXBWWWARSVTD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.51, ALogP 3.81, HBA 6, HBD 0, PSA 82.14, QED 0.53
Compound (SMILES): CC(CN1CCOCC1)OC(=O)C1COc2ccccc2O1.Cl
InChIKey: RQRQVEVSFDNWPT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.35, ALogP 1.09, HBA 6, HBD 0, PSA 57.23, QED 0.78
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccccc1
InChIKey: ZBUVODAEPLRFKG-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 445.31, ALogP 3.64, HBA 5, HBD 2, PSA 98.71, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(C)o1)N(C)C2=O
InChIKey: LXFKCHWWNPMDJI-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 345.35, ALogP 2.6, HBA 5, HBD 1, PSA 89.21, QED 0.92
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)NCCN1CCCC1.Cl
InChIKey: GUTMWEAFANGLJC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.3, ALogP 2.22, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1
InChIKey: ZNRCQRSOSDGNPK-CSKARUKUSA-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 438.58, ALogP 2.29, HBA 7, HBD 1, PSA 95.75, QED 0.71
Compound (SMILES): O=C(c1cccnc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIKey: XPZAXDAAFWKCJK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 329.79, ALogP 2.33, HBA 3, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(CC)CC)[C@H]3CC12.O=C(O)C(=O)O
InChIKey: DLFYXXSTGNZUQC-TVLCZOPXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.53, ALogP 3.23, HBA 4, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1F)C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: APNLBOZRPKHVFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.37, ALogP 3.15, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)C(C)C
InChIKey: FTBSTKWZCUIWHY-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 423.43, ALogP 4.71, HBA 6, HBD 2, PSA 123.71, QED 0.42
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1)c1ccccc1
InChIKey: DMHLMWMIESQSDW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.62, ALogP 4.85, HBA 7, HBD 0, PSA 77.32, QED 0.23
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIKey: PXNUJROEAYVCHS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.96, ALogP 1.57, HBA 6, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)n1nc(-c3ccccc3)nc1S2
InChIKey: RLAXEQZJDNGASU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 326.34, ALogP 2.86, HBA 7, HBD 1, PSA 94.08, QED 0.57
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(O)nc2c1
InChIKey: ANESBTQUPQXQOF-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 391.22, ALogP 3.28, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): CN1c2ccc(Cl)cc2C(=O)NC1c1ccc([N+](=O)[O-])s1
InChIKey: HXRSSUHPZPMTAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.76, ALogP 3.19, HBA 5, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): CCn1ncc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2ccc(C)cn2)c1C
InChIKey: ZQHWWRQPRDHGTA-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 405.5, ALogP 4.36, HBA 6, HBD 2, PSA 92.4, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KNEFRPYIDFUMPS-WTGUMLROSA-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 434.88, ALogP 3, HBA 5, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)N1CCCCCC1
InChIKey: WMNLKOZWZSNZST-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.48, ALogP 2.97, HBA 7, HBD 1, PSA 84.14, QED 0.55
Compound (SMILES): Cc1cc(C=O)c(C)n1C1CC1
InChIKey: ZBULWGFKZMHJLU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 163.22, ALogP 2.25, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccc(Br)cc3)n2C)cc1OC.O=C(O)C(=O)O
InChIKey: IJUCMRHZEKPHEU-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 402.29, ALogP 4.48, HBA 5, HBD 1, PSA 48.31, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC
InChIKey: KTBXFAWHEFTOIE-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.45, ALogP 5.19, HBA 6, HBD 0, PSA 31.23, QED 0.42
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCC1CCCO1
InChIKey: SGWJMKCMBVABEB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 58330 nM (pChEMBL 4.230000019073486)
Descriptors: MW 437.97, ALogP 2.92, HBA 7, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): O=C(Nn1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VOHYJCFSHKLLNN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.27, ALogP 1.69, HBA 6, HBD 1, PSA 107.13, QED 0.58
Compound (SMILES): c1ccc2[nH]c3ncnc-3nc2c1
InChIKey: FCTIZUUFUMDWEH-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 170.18, ALogP 1.46, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIKey: PTJPHLOIVZIECA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.43, ALogP 2.32, HBA 9, HBD 1, PSA 84.38, QED 0.6
Compound (SMILES): CC1CCCCC1NC(=O)CN1C(=O)NC(C)(c2ccc(OC(F)F)cc2)C1=O
InChIKey: SUCRBKHMVARZDP-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 409.43, ALogP 2.75, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(CCc1ccc(O)cc1)NN=C(S)NCCc1ccccc1
InChIKey: PZPUEZPDYZUHBT-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 343.45, ALogP 2.47, HBA 3, HBD 4, PSA 73.72, QED 0.27
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: FTEFYJSVNNMPOI-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 495.62, ALogP 2.51, HBA 7, HBD 1, PSA 105.25, QED 0.63
Compound (SMILES): Cc1cc[n+](CC(=O)Nc2ccccc2)cc1.[Br-]
InChIKey: KGRTUIUOVDERLL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.29, ALogP 1.92, HBA 1, HBD 1, PSA 32.98, QED 0.8
Compound (SMILES): CC(C)OCC(O)C[S+]([O-])Cc1ccccc1
InChIKey: RGRKFEQYNLZNMK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.37, ALogP 1.72, HBA 3, HBD 1, PSA 52.52, QED 0.76
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1
InChIKey: NKKHNXJKSMMIIF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.34, ALogP 3.01, HBA 8, HBD 2, PSA 160.86, QED 0.47
Compound (SMILES): Cc1oc2c(C)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: GHLWYUWNSCMSBF-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 332.36, ALogP 3.97, HBA 5, HBD 1, PSA 68.26, QED 0.6
Compound (SMILES): CC1(C)CC(NNCCC#N)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: KSYQYTPWJGDNSM-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 261.39, ALogP 1.95, HBA 3, HBD 2, PSA 50.86, QED 0.46
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)c1
InChIKey: MYKFXDBIHNIJAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.38, ALogP 2.66, HBA 7, HBD 2, PSA 118.77, QED 0.32
Compound (SMILES): CCCCCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIKey: GJBWWJWQHGCBCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.78, ALogP 2.97, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)c1
InChIKey: VXFWUBASHMOLJV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.42, ALogP 3.34, HBA 4, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): CC12COC3(C(=O)N4CCN(c5ccccn5)CC4)CC1CCC32C
InChIKey: TUCNDMSBQIUJQC-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 341.46, ALogP 2.33, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(C)C1=O
InChIKey: XXLXNBVPIJNYMH-DHDCSXOGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.42, ALogP 2.97, HBA 6, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)c1ccccc1
InChIKey: LZWMKGFSLFYBIU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.31, ALogP 2.28, HBA 4, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2sccc2C)cc1
InChIKey: RGIMGUPUEJEQNG-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 452.97, ALogP 5.6, HBA 6, HBD 1, PSA 65.01, QED 0.55
Compound (SMILES): O=C(CNC(=O)/C=C/c1ccco1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: GGPCJJVFMPFICZ-KQTYFLINSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 20434 nM (pChEMBL 4.690000057220459)
Descriptors: MW 338.32, ALogP 2.91, HBA 5, HBD 3, PSA 120.05, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)c1
InChIKey: NIWRZNPQACMKRY-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 420.86, ALogP 3.14, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCOc1ccc(F)cc1
InChIKey: VTUBHQYLGDCLKA-XCVCLJGOSA-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 330.32, ALogP 2.94, HBA 4, HBD 1, PSA 81.47, QED 0.37
Compound (SMILES): COC(=O)c1ccc(C(=O)NN)cc1
InChIKey: HGVBEQHEDXPHBI-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 194.19, ALogP 0.08, HBA 4, HBD 2, PSA 81.42, QED 0.3
Compound (SMILES): CN(C)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: USYVCQBBROOYTE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.25, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCCCC(CC)CNC(=O)C(=O)c1ccccc1NC(C)=O
InChIKey: YUPHEUOZUSSZCA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.42, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.54