lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1N1Cc2ccccc2C1
InChIKey: LZYOXONVZCNYGR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.29, ALogP 3.52, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(OC(F)(F)F)cc3)=C2)cc1
InChIKey: TUFJRVUXKITINP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.41, ALogP 3.1, HBA 5, HBD 1, PSA 97.3, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Nc2nc(SC)ns2)c1
InChIKey: GWDBXOFWUUWCRN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.38, ALogP 2.91, HBA 6, HBD 2, PSA 76.14, QED 0.85
Compound (SMILES): Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1
InChIKey: GGGABHNGOJPZKD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5322 nM (pChEMBL 5.269999980926514)
Descriptors: MW 365.42, ALogP 2.13, HBA 9, HBD 0, PSA 91.38, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1
InChIKey: MMDYBUVBWUJZLT-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 410.5, ALogP 5.42, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1C(C)C
InChIKey: DQGLNLRLLSVKMR-GZTJUZNOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.4, ALogP 3.78, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Cc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: NCISHZUBYKBAOU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.42, ALogP 2.83, HBA 5, HBD 0, PSA 68.2, QED 0.85
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: FBEGPCNCPFPCQX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 4.05, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)ccc1Br
InChIKey: VIAYIOGTVIOEIK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 410.32, ALogP 5.56, HBA 1, HBD 2, PSA 48.13, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: XLICKNCKSZNINK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.99, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccccc3-c3ccco3)CC2CCO)o1
InChIKey: YGCIICQNESNBAB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.49, ALogP 3.92, HBA 5, HBD 1, PSA 52.99, QED 0.67
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2
InChIKey: PXHLZYATKNRUBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.42, ALogP 3.64, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: TXZJXBGDLONQGP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 182.13, ALogP 0.91, HBA 5, HBD 1, PSA 87.62, QED 0.4
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NCc3ccco3)C2)c1
InChIKey: QXCRACTZJHLBAA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.31, ALogP 2.1, HBA 5, HBD 1, PSA 73.06, QED 0.92
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccco3)C(=O)C3CCCO3)cc2c1
InChIKey: OEEDBHZQBUJUTR-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 380.44, ALogP 3.86, HBA 5, HBD 1, PSA 75.8, QED 0.73
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)C12CCCCC2
InChIKey: LNGPKGVQSMWPND-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 443.37, ALogP 4.35, HBA 6, HBD 2, PSA 102.7, QED 0.67
Compound (SMILES): CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc2S1(=O)=O
InChIKey: RYWFNMJDJCKPSI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 534.63, ALogP 4.88, HBA 6, HBD 1, PSA 102.01, QED 0.29
Compound (SMILES): COc1cc(OC)c(NC(S)=Nc2cccc(C)c2)cc1Cl
InChIKey: QMDJIJUFLGJONY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.84, ALogP 4.7, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): Clc1ccc2[nH]c(SCc3nnc(-c4ccccc4)o3)nc2c1
InChIKey: LJZDDVXSINJGQT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.81, ALogP 4.56, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): CCOc1cc(/C=C2\SC(=N)N(c3nccs3)C2=O)ccc1OCCN1CCOCC1
InChIKey: WHLGNMPSQJSTAT-KRCVYAJPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.58, ALogP 3.31, HBA 9, HBD 1, PSA 87.98, QED 0.6
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: FEYULAKGDCUMBJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.57, ALogP 4.39, HBA 5, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccc(-c2csc(CCn3nc(C)cc3C)n2)cc1
InChIKey: JEFKGPGWVUONSR-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 313.43, ALogP 3.87, HBA 5, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COCCNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1
InChIKey: ZIHWPBJITUMWLA-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 370.41, ALogP 2.81, HBA 6, HBD 1, PSA 82.82, QED 0.61
Compound (SMILES): O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1
InChIKey: NPALJSLZAOJSKJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.91, ALogP 4.74, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NCCc3ccccc3Cl)cc2c1C
InChIKey: SZUUKISIVKAYJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.83, ALogP 4.41, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-AQZCUSQRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIKey: ZONZVGRQOSCENA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.43, ALogP 2.73, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1F
InChIKey: OABLYVPGXRUUBE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCCC2
InChIKey: RAQMQURPSVUEQI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.42, ALogP 1.76, HBA 4, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): Cc1cc(=O)oc2c(C(=O)/C=C\c3cccs3)c(O)ccc12
InChIKey: NDWMEOJLAQPTTF-XQRVVYSFSA-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 312.35, ALogP 3.76, HBA 5, HBD 1, PSA 67.51, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: NMDMYKMTJOZMEE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.28, ALogP 2.35, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: RYIOABQQQQKPKS-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 324.45, ALogP 3.42, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CCc1nn(CC(=O)NCc2ccccc2Cl)c(=O)c2cccn12
InChIKey: NNMCTWVXYHSUPA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.8, ALogP 2.03, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: QAWMLOXTYFEGIH-GZTJUZNOSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.52, ALogP 3.71, HBA 6, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccc(F)cc2)nn1C
InChIKey: ABBWKGNEUWFUQP-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 289.34, ALogP 2.4, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12
InChIKey: ULLZYOFYSRQZEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.84, ALogP 5.62, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=c1c(N2CCN(c3cccc(Cl)c3)CC2)csc2ccccc12
InChIKey: BAIFBVQQSZRNOQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.88, ALogP 4.24, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2cccs2)CC1c1ccccc1O
InChIKey: MXARHCNPZVFDSB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.43, ALogP 4.45, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1cccs1
InChIKey: RVOADIDYZQITCL-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 315.42, ALogP 3.64, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)C1
InChIKey: XEGOBYSRTDSXFT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.43, ALogP 3.83, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1Cl
InChIKey: JILWTTRXNABHDP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): Cc1cc(N)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: OVRFRWBQPFHTIV-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 258.71, ALogP 2.94, HBA 4, HBD 1, PSA 56.21, QED 0.73
Compound (SMILES): CSc1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: VPUNIILZZWBPBX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.48, ALogP 3.63, HBA 5, HBD 0, PSA 49.62, QED 0.45
Compound (SMILES): O=C(CSc1nncs1)NCCCc1ccccc1
InChIKey: YANKDGUEPFCSPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.42, ALogP 2.38, HBA 5, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: VHRDZSZXCHXPTP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.79, ALogP 3.56, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): Cc1cccc(-c2oc3ccccc3c2C#CCCCCO)c1
InChIKey: DDWVAUPWJALSHS-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7077 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.39, ALogP 4.92, HBA 2, HBD 1, PSA 33.37, QED 0.55
Compound (SMILES): Clc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: GFAMVEXIOQUVBP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.79, ALogP 5.09, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COCCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCOC)C1/C=C/c1ccccc1OC
InChIKey: UULRXMRCEBQSQQ-LFHLGDSASA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.51, ALogP 3.7, HBA 8, HBD 1, PSA 95.81, QED 0.32
Compound (SMILES): O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: BVWFDKQGBRODTB-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.01, ALogP 1.98, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): NCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: DNITTWSXYHDGKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.4, ALogP 4.06, HBA 4, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sc3ccccc3c21)NC1CCCC1
InChIKey: SLYNRAOOCLEKMB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.5, ALogP 3.57, HBA 6, HBD 1, PSA 73.1, QED 0.53
Compound (SMILES): COc1cc(-c2nn3c(COc4ccccc4)nnc3s2)cc(OC)c1OC
InChIKey: NPVJMMHRPLVFQD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 398.44, ALogP 3.46, HBA 9, HBD 0, PSA 80, QED 0.47
Compound (SMILES): C[C@H](N[C@@H](C)CCc1ccccc1)[C@H](O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-DOXZYTNZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCC4)c13)O2
InChIKey: NWVBMKUDSFGYDY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.42, ALogP 3.8, HBA 6, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: CDVYDPGRPQOOGO-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.56, ALogP 2.4, HBA 7, HBD 1, PSA 110.6, QED 0.61
Compound (SMILES): CC1CN(C(=O)Nc2ccc3snnc3c2)c2ccccc21
InChIKey: JXGCNYHNBWDIQX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.38, ALogP 3.85, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NSMTXEIPFFDVOV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.28, ALogP 3.81, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)c1oc(COc2ccccc2F)nc1C#N
InChIKey: MEQRIFNNAOMFRD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.35, ALogP 3.9, HBA 5, HBD 0, PSA 62.29, QED 0.68
Compound (SMILES): CN1CCc2nc(NC(=O)COc3ccc4ccccc4c3)sc2C1
InChIKey: HHLJKQAHDAJERX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 3.3, HBA 5, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1
InChIKey: BLZXDUVTDYZVNJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: GCIHZGVTMHOIDZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 8618 nM (pChEMBL 5.070000171661377)
Descriptors: MW 443.55, ALogP 4.56, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)c1
InChIKey: BCKNFQRRKXTYQA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.36, ALogP 1.89, HBA 5, HBD 5, PSA 119.92, QED 0.42
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: VERAUCCGLBLTGA-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 259.26, ALogP 2.47, HBA 3, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)cc2)cc1
InChIKey: WSCIVROXZRXLNP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.51, ALogP 3.42, HBA 7, HBD 4, PSA 141.19, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nc(O)c2nc[nH]c2n1
InChIKey: NJLOUSIFCRNUHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.3, ALogP 2.26, HBA 7, HBD 2, PSA 117.83, QED 0.33
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccc(Cl)cc2)c(OC(F)F)c1
InChIKey: SMNHNJFVCHCDPV-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 356.83, ALogP 4.96, HBA 2, HBD 2, PSA 33.62, QED 0.45
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: PFKKUZJYZMKYPG-ATEJDMMGSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.53, ALogP 2.22, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)n1
InChIKey: QFMMVEPTDTUFHG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.96, ALogP 4.85, HBA 7, HBD 1, PSA 91.82, QED 0.4
Compound (SMILES): Cc1occc1C(=O)/C(C#N)=C/c1ccc(O)c(Br)c1
InChIKey: YFGBHHQSAHRQIB-IZZDOVSWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.15, ALogP 3.85, HBA 4, HBD 1, PSA 74.23, QED 0.53
Compound (SMILES): Cc1sc(NC(=S)NC(=O)CCc2ccccc2)c(C(N)=O)c1C
InChIKey: XVMTUQOQDRSCKQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.49, ALogP 2.91, HBA 4, HBD 3, PSA 84.22, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccco1)OCc1nnc(-c2ccccc2)o1
InChIKey: VIFNWNGMTUDAJD-CMDGGOBGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.28, ALogP 3.09, HBA 6, HBD 0, PSA 78.36, QED 0.53
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N3CCOCC3)sc2c2ccccc21
InChIKey: DDIJCORLICNGIC-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 342.42, ALogP 2.71, HBA 5, HBD 0, PSA 51.54, QED 0.72
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: QQTONGVNGURMFE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 3.55, HBA 6, HBD 1, PSA 101.37, QED 0.62
Compound (SMILES): COc1cc(C(=O)NC(=S)N(CCc2ccccc2)CCc2ccccc2)cc(OC)c1OC
InChIKey: SLCXFVNDRYYEJO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.61, ALogP 4.51, HBA 5, HBD 1, PSA 60.03, QED 0.43
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3OC(F)F)Nc3ncnn32)cc1
InChIKey: LDXURQNMHLDTPY-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 354.36, ALogP 4.24, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)N3CCc4ccccc4C3)c(C)o2)c1
InChIKey: WXEMQIDFUAYZIA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.52, ALogP 3.79, HBA 4, HBD 0, PSA 69.4, QED 0.6
Compound (SMILES): O=C(CN1C(=O)CS/C1=C\c1nc(-c2ccc(Cl)cc2)cs1)Nc1cccnc1Cl
InChIKey: AGXUUOJHZDZBFN-UWVJOHFNSA-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 477.4, ALogP 5.02, HBA 6, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): Nc1c(O)nc(O)nc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: ZHTYUIUWSMGYAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 8982 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.7, ALogP 0.83, HBA 10, HBD 4, PSA 190.8, QED 0.33
Compound (SMILES): CCOc1ccc2nc(SCc3ccc(OC)cc3)sc2c1
InChIKey: AXJKWRKFGZTAHP-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.46, ALogP 5, HBA 5, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1
InChIKey: FIEALEDMLKAOHI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.49, ALogP 4.58, HBA 4, HBD 2, PSA 78.45, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(O)nc2)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: POGLMQZKDOCTAL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.55, ALogP 3.7, HBA 7, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): C[C@@]12CCC=C[C@H]1[C@H](c1ccc3ccccc3c1Br)N(Cc1ccccc1)C2=O
InChIKey: MKUQHWSYDVIMFL-LLZJGCNPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.39, ALogP 6.66, HBA 1, HBD 0, PSA 20.31, QED 0.41
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: MOJAYMGKXVBSRB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.42, ALogP 4.06, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): Cc1ccc2[nH]cc(/C=C/c3cc[n+](C)cc3)c2c1.[I-]
InChIKey: KTPIWCWTGVSAQW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 249.34, ALogP 3.47, HBA 0, HBD 1, PSA 19.67, QED 0.67
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1
InChIKey: MTMAYQKEAVNSAJ-PDTMCCECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.08, ALogP 6.61, HBA 5, HBD 0, PSA 55.32, QED 0.21
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: YZRKNDCSQSBEHJ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 42247 nM (pChEMBL 4.369999885559082)
Descriptors: MW 560.65, ALogP 4.42, HBA 9, HBD 0, PSA 98.52, QED 0.31
Compound (SMILES): CCC(C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)cc1
InChIKey: WLMAUYANGCNLEK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.5, ALogP 5.51, HBA 6, HBD 1, PSA 94.32, QED 0.38
Compound (SMILES): O=c1c2ccccc2nnn1COc1cccc(Cl)c1
InChIKey: PXVZQPJVJHIBCU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 287.71, ALogP 2.48, HBA 5, HBD 0, PSA 57.01, QED 0.74
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: RUGYNWMSERWJIV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.32, ALogP 5.17, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1
InChIKey: MNWQPBZLRNJOFB-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 349.41, ALogP 2.98, HBA 5, HBD 1, PSA 81.7, QED 0.81