lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/C(=C/c1ccco1)C(=O)N1CCCCCC1)c1cccs1
InChIKey: KLCZTGVLRSMQTI-FYWRMAATSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.44, ALogP 3.51, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: REPLBJNVLLGJJB-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 498.47, ALogP 3.26, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): COC(=O)C(=C/C(C)=C/c1cccs1)C(=O)OC
InChIKey: FXHPKFVQVIUVAY-VQHVLOKHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.32, ALogP 2.42, HBA 5, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): COc1ccc(Nc2nc3ccccc3n3cnnc23)cc1
InChIKey: KDSIKKSNDPOVSX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.31, ALogP 3.03, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): CSc1cccc(NC(=O)CSc2ccccc2)c1
InChIKey: MZJCAHRTTUDPGZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 289.43, ALogP 4.14, HBA 3, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIKey: VMLMHJMGLSHFPL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.36, ALogP 2.08, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=c1[nH][nH]c(=S)c(=O)[nH]1
InChIKey: FCVAHFBERPXWKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 145.14, ALogP -0.88, HBA 3, HBD 3, PSA 81.51, QED 0.41
Compound (SMILES): Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: RFLQEZYPIYOZPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.39, ALogP 3.06, HBA 4, HBD 1, PSA 68.39, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1O
InChIKey: VXOBVITXXIYHST-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.53, ALogP 3.44, HBA 7, HBD 3, PSA 126.85, QED 0.38
Compound (SMILES): CCN(CC)C(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: JXCMZUDCXINBFK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.37, ALogP 2.68, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): CCCn1c(=S)[nH]c2cc(C(=O)NC3CCCCC3)ccc2c1=O
InChIKey: YITQLRBASCKSIA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.47, ALogP 3.53, HBA 4, HBD 2, PSA 66.89, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCc1nc(-c2ccccc2)no1
InChIKey: XMBWFZGJYFDFRS-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 327.77, ALogP 3.25, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCOCC1
InChIKey: ZLQTWTBHAYMOCS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.51, ALogP 2.72, HBA 5, HBD 1, PSA 67.33, QED 0.82
Compound (SMILES): CCN1C(C#N)=C(C#N)N=C(C)CC1(C)C
InChIKey: SOOYMAVLCBLUTN-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 216.29, ALogP 2.21, HBA 4, HBD 0, PSA 63.18, QED 0.67
Compound (SMILES): COCc1nc2ccccc2n1CCOc1ccccc1OC
InChIKey: MZDPRTQDVFTACE-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 312.37, ALogP 3.27, HBA 5, HBD 0, PSA 45.51, QED 0.67
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIKey: ZFIJJDPVZOSOIG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.43, ALogP 2.89, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12
InChIKey: WIIWEMLARZLCGC-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 431.55, ALogP 4.65, HBA 8, HBD 0, PSA 65.08, QED 0.29
Compound (SMILES): O=C(Nc1nnc(SCCC2OCCO2)s1)C1CC(=O)N(c2ccccc2)C1
InChIKey: UVIPVPPAEXOZEQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 420.52, ALogP 2.38, HBA 8, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1
InChIKey: ZVLVYXGEMNXQFZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.27, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CCCn1c(=N)n(CC(=O)c2cccs2)c2ccccc21
InChIKey: HNRDJUNVFHZJBQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 299.4, ALogP 3.28, HBA 5, HBD 1, PSA 50.78, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)Nc1cccc(Cl)c1Cl
InChIKey: KRCDWRPSCJOVSK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.17, ALogP 2.68, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CC(=O)N1CC2(NC(=O)c3ccccc3N2)c2ccccc21
InChIKey: NFKBCJKYYLOKHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.33, ALogP 2.06, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN(CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1
InChIKey: MIJKPODRPGHWAX-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 461.61, ALogP 2.65, HBA 7, HBD 1, PSA 95.5, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCCO)n2CCCc1ccccc1
InChIKey: UAYMOGKOJOAKAI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 374.47, ALogP 1.53, HBA 7, HBD 2, PSA 92.91, QED 0.46
Compound (SMILES): COC(=O)c1cc2sc(C)cc2n1Cc1nc(-c2ccc(C)cc2)oc1C
InChIKey: NYUXVLKAIHAWEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 5.12, HBA 6, HBD 0, PSA 57.26, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2)nc1Cn1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21
InChIKey: MUJWYCKGMNYNPC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.48, ALogP 4.72, HBA 6, HBD 0, PSA 65.85, QED 0.43
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: DSIFLCRZJBFRNA-YBEGLDIGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.37, ALogP 3.11, HBA 6, HBD 1, PSA 98.08, QED 0.29
Compound (SMILES): O=C1/C(=C\c2ccc(C(F)(F)F)cc2)CSc2sccc21
InChIKey: IWLFDFLYKRXFIX-YFHOEESVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.36, ALogP 5.14, HBA 3, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): Cc1snc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N
InChIKey: JLPANVCLWIEYAG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 319.37, ALogP 3.21, HBA 7, HBD 0, PSA 96.89, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc(O)cc2)cc1
InChIKey: GRUXJWYGYWTMNW-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 270.28, ALogP 2.74, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C(=O)NC(C)C)oc(=O)c3ccccc23)cc1
InChIKey: YKDASZCVLMTTCV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.38, ALogP 3.91, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIKey: VXDKPGPHDUWUFJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 262.38, ALogP 3.48, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCC1
InChIKey: CISQWTBXCLPQRQ-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 410.45, ALogP 3.41, HBA 4, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: UNBSCAJISLJXRQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.35, ALogP 0.99, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C)c3)nc2)c1
InChIKey: NZJWCUHISVYEOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.4, ALogP 4.2, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): CC[C@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@H]2[C@@H]5O)N3[C@@H]1O
InChIKey: CJDRUOGAGYHKKD-IJYHTHNNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.44, ALogP 1.55, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: MSMSBEXGVSSPPH-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 433.21, ALogP 4.7, HBA 4, HBD 1, PSA 59.92, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: HYKPORUPQAPRPZ-JXMROGBWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.46, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cn1
InChIKey: JUGYSTXVJYRXPY-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 354.39, ALogP 3.79, HBA 5, HBD 1, PSA 81.43, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1Cl
InChIKey: WRSZJRKTNJDJAD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.87, ALogP 2.03, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)cc1
InChIKey: ZXHOMSNUUFYZPR-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 408.91, ALogP 6.19, HBA 4, HBD 1, PSA 55.13, QED 0.4
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: FIZXQXATBUPVQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.54, ALogP 4.67, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIKey: JYVPSHHYNOXDHM-ZDUSSCGKSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.45, ALogP 3.56, HBA 5, HBD 2, PSA 109.75, QED 0.62
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@H]23)cc1
InChIKey: SACNCMPTQMJRRA-DXKGAWIPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 543.52, ALogP 2.51, HBA 8, HBD 3, PSA 137.76, QED 0.39
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21
InChIKey: BREQZOXPJPXXRJ-CMDGGOBGSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.4, ALogP 2.84, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2ccccc2)cs1
InChIKey: XDNZUKPQNARKJW-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 351.39, ALogP 3.36, HBA 6, HBD 1, PSA 77.13, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: UVRYQXVGHZOOQP-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 296.37, ALogP 5.27, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COC(=O)C1CC1C(NC(=O)[C@@H]1CCCN1)c1ccccc1
InChIKey: BXKVQCXMSHLPES-YFXXHVASSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.37, ALogP 1.4, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1
InChIKey: FLHMFRNKQFTXHZ-RMKNXTFCSA-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 475.64, ALogP 2.49, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(C)c(C)c2)cn1
InChIKey: HDRSXOPTXZMKCM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 3.23, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): O=S(=O)([O-])Oc1c[nH]c2ccccc12.[K+]
InChIKey: MDAWATNFDJIBBD-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 213.21, ALogP 1.35, HBA 3, HBD 2, PSA 79.39, QED 0.74
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1
InChIKey: WSWNRLGDTCOFEI-BLRRAGTOSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 483.52, ALogP 1.57, HBA 9, HBD 0, PSA 114.81, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccs4)cc3)CC2)cc1
InChIKey: XKWFSWXIGJCRBI-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 464.62, ALogP 4.15, HBA 5, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2ccccc2Cl)c1
InChIKey: QVEVTHMPKZTZLP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.9, ALogP 5.3, HBA 3, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): CC(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: CZJBFPXQHXOCCI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.49, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIKey: XTRHTVZAXYPHKZ-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 308.23, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1
InChIKey: GRHJWSCCVQIJAK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 2000000 nM (pChEMBL 2.700000047683716)
Descriptors: MW 277.35, ALogP 2.8, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)NCc3ccco3)c(-c3ccccc3)[nH]2)cc1OC
InChIKey: ZHNMOWNSDLOTPL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.53, ALogP 4.76, HBA 6, HBD 2, PSA 89.38, QED 0.36
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: UHXGDINTSSNAAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.45, ALogP 1.89, HBA 6, HBD 0, PSA 76.15, QED 0.68
Compound (SMILES): CCn1c(=O)cc(O)c2ccccc21
InChIKey: BGDQBJBWFAWHHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.21, ALogP 1.73, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=C1[C@@H]2C(Cc3ccc(O)cc3)NC3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1
InChIKey: HDMHJKBCBGGPAR-YPHDTHBOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.46, ALogP 2.7, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1Br
InChIKey: OZZLEJLWCJPKHL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.3, ALogP 3.34, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1nc2ccc(N3CCN(C)CC3)cc2nc1C
InChIKey: MWOMRYHUSQVCNX-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 256.35, ALogP 2, HBA 4, HBD 0, PSA 32.26, QED 0.78
Compound (SMILES): CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: OJDGFWKGNPYEOX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.86, ALogP 3.25, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: APSKRXQLXFKZGD-UWRKFWHCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.56, ALogP 5.59, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1ccc(Oc2coc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1
InChIKey: PGAGTIXXHLZJPI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.4, ALogP 3.13, HBA 7, HBD 1, PSA 81.37, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)N1CCOCC1
InChIKey: GTLHDQSMXREOJU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.32, ALogP 1.28, HBA 7, HBD 0, PSA 81.6, QED 0.79
Compound (SMILES): O=C(c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)N1CCCc2ccccc21
InChIKey: IAMCJURGBBJNLV-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 386.45, ALogP 3.74, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: JVMFWXWCZOCSLZ-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 422.35, ALogP 4.2, HBA 7, HBD 3, PSA 164.71, QED 0.38
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: KXGDTFMVZAAIRF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.51, ALogP 1.28, HBA 8, HBD 0, PSA 87.88, QED 0.65
Compound (SMILES): CC(C(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: ILBALVXWUVXFAY-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 311.34, ALogP 1.22, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(NCc1ccccn1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: OXKWSPYGSJQGMN-AQTBWJFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 2.76, HBA 4, HBD 2, PSA 84.23, QED 0.67
Compound (SMILES): CC(=O)Nc1sc(NC(=O)c2ccc(C)cc2)nc1-c1cccs1
InChIKey: OHDVUAHDBRHXBD-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 357.46, ALogP 4.39, HBA 5, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIKey: ITLBCMGUJLLOCN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 2.97, HBA 5, HBD 1, PSA 64.09, QED 0.58
Compound (SMILES): CCC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: SOOZZAWHFOKELH-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 365.39, ALogP 3.77, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MCOSLRRJMQQCLE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.34, ALogP 2.52, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N
InChIKey: DCDCELLMSARZJR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.39, ALogP 4.3, HBA 6, HBD 0, PSA 72.21, QED 0.54
Compound (SMILES): O=C(CN1CCN(CC(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl
InChIKey: LUULAXXXGLZXLK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.86, ALogP 2.92, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): O=C(O)CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: JVBPWORHZOGJBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.18, ALogP 2.44, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=C(O)c1cc(-c2ccc3cc4c(cc3c2)OCO4)nc2ccccc12
InChIKey: DYQGDBZUUIQJCG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.34, ALogP 4.48, HBA 4, HBD 1, PSA 68.65, QED 0.58
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)c2ccco2)CC1.O=C(O)C(=O)O
InChIKey: QEMQOORBWOBBMY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.36, ALogP 2.25, HBA 4, HBD 0, PSA 45.92, QED 0.87
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCOCC2)s1
InChIKey: HXIVQZXEEVYSEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.67, ALogP 2.6, HBA 9, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): O=C(c1ccccc1)N(Nc1ccccc1)c1ccccc1
InChIKey: NAVYNGCXUPZVQM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.35, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)c1
InChIKey: CDQWFIAVHBCCTR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.44, ALogP 1.12, HBA 7, HBD 1, PSA 101.49, QED 0.81
Compound (SMILES): COc1ccc(Oc2nnc(C)c3ccccc23)cc1
InChIKey: URSNYSFIPOXJAM-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 266.3, ALogP 3.74, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Cc1ccc(CSc2ncn(-c3ccccc3)n2)cc1
InChIKey: JAVBFNWBMPZICK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.38, ALogP 3.87, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1C
InChIKey: ZSPSSVQJUNQFLX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.4, ALogP 4.32, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: GXQYSJKMZXMBCF-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 477.58, ALogP 1.91, HBA 6, HBD 2, PSA 117.95, QED 0.51