lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCn2nnnc2C(CC(C)C)N2CCN(c3ncccn3)CC2)cc1OC
InChIKey: KDHDGLCSXSBWSY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.59, ALogP 2.63, HBA 10, HBD 0, PSA 94.32, QED 0.45
Compound (SMILES): N=C(NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIKey: VIKGKQJHOOOBOY-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 442.32, ALogP 4.6, HBA 5, HBD 2, PSA 80, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OCCOC)cc1
InChIKey: FUMFVNYGXXFKER-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.53, ALogP 4.53, HBA 6, HBD 1, PSA 71.36, QED 0.5
Compound (SMILES): C=CCNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1
InChIKey: LRXXUMMEOVYVMJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.83, ALogP 3.43, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: GDKBAIOAVDOQES-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.38, ALogP 2.55, HBA 6, HBD 0, PSA 71.06, QED 0.81
Compound (SMILES): CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCCOCC)cc1OC
InChIKey: AAPDXRXFWHZHLN-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 446.59, ALogP 3.96, HBA 5, HBD 0, PSA 68.31, QED 0.48
Compound (SMILES): COc1ccc(OCC(O)CN2CCCCCC2)cc1
InChIKey: QULICQLUVMPRQF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.38, ALogP 2.31, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): O=C(NCC1CCCO1)c1ccc([N+](=O)[O-])s1
InChIKey: NYPNLZQKDXZPCN-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 256.28, ALogP 1.57, HBA 5, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: YWCSZAIDMGDGMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.58, ALogP 4.79, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: HZSJURQSESEOGY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.49, ALogP 2.35, HBA 5, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): Cc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC2(CC1)OCCO2)CC(C)(C)CC3=O
InChIKey: NHRYNHQRYHDODQ-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 432.54, ALogP 3.16, HBA 5, HBD 1, PSA 88.7, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCCCC2)cc1
InChIKey: OFMWCZQKDYLGRA-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 374.46, ALogP 3.48, HBA 4, HBD 2, PSA 86.71, QED 0.84
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: DAQPBWLCOLAKPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.3, ALogP 4.22, HBA 6, HBD 1, PSA 76.86, QED 0.68
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCC(NC(=O)c3cccc(F)c3)CC2)c1
InChIKey: JVMNOSIVRDMOOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.52, ALogP 3.46, HBA 5, HBD 2, PSA 79.9, QED 0.62
Compound (SMILES): O=C1C2ON(c3ccccc3)C(c3ccccn3)C2C(=O)N1c1ccc(Br)cc1
InChIKey: PXQSRQFGAHTJNW-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 450.29, ALogP 3.9, HBA 5, HBD 0, PSA 62.74, QED 0.57
Compound (SMILES): Cc1cc(C)n(C(=O)C(C)N2C(=O)c3ccccc3C2=O)n1
InChIKey: UEZOICZTUUDXEJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 1.82, HBA 5, HBD 0, PSA 72.27, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(NC(=O)/C=C/c2ccco2)n1
InChIKey: YUFJMFXVUUMVCA-GFULKKFKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.35, ALogP 3.57, HBA 5, HBD 2, PSA 97.37, QED 0.66
Compound (SMILES): COc1cc2c3c(c1)-c1c(sn(-c4cc(OC)ccc4OC)c1=S)C(C)(C)N3C(=O)C2=O
InChIKey: RSOSJPDPFCKOPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.56, ALogP 4.74, HBA 8, HBD 0, PSA 70, QED 0.41
Compound (SMILES): Cc1ccc(-n2c(S)nnc2CNc2cccc(Cl)c2)cc1
InChIKey: BYLYFTZBGWQRML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.84, ALogP 4.13, HBA 5, HBD 2, PSA 42.74, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)NNC(S)=NCC(C)C)c3ccccc3n2)c1
InChIKey: KSZGCRVMRORIEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.56, ALogP 4.69, HBA 3, HBD 3, PSA 66.38, QED 0.25
Compound (SMILES): CCCNC(=O)Cn1cnc2sc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1=O
InChIKey: FMFSAAZXMBJVFX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.54, ALogP 2.57, HBA 9, HBD 2, PSA 120.78, QED 0.49
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: WQKDOLLJIOGYHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.8, ALogP 3.48, HBA 7, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)CSc2ccc(-c3ccccc3)nn2)cc1
InChIKey: LCDSCDPGCCCYGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.42, ALogP 4.43, HBA 4, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1
InChIKey: HOIDOFIZVWXXMG-ZPUQHVIOSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.25, ALogP -1.06, HBA 4, HBD 2, PSA 115.22, QED 0.63
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CEIUHFGPYVDSBV-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 352.22, ALogP 4.7, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): C=CCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIKey: CWFJALXWVWMLHD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.43, ALogP 1.91, HBA 7, HBD 1, PSA 90.93, QED 0.39
Compound (SMILES): C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1
InChIKey: SUZNYLHBTIMFIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.44, ALogP 2.44, HBA 6, HBD 2, PSA 135.87, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC1CCCO1
InChIKey: SVMIQKHDIBFYBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 105.02, QED 0.39
Compound (SMILES): COC(=O)/C(=C(/F)Sc1cc(C)c(O)c(C)c1)C(F)(F)F
InChIKey: WYVZUWOMKMJFHS-PKNBQFBNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.3, ALogP 4.02, HBA 4, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CN1CCN(C(=O)C2=C[C@@H](c3ccccc3)C[C@@H](OCCCCO)O2)CC1
InChIKey: HRVNVCZPXVJNOV-QUCCMNQESA-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 374.48, ALogP 1.96, HBA 5, HBD 1, PSA 62.24, QED 0.74
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2C(F)(F)F)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: AXKWNQLBGNABRM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.42, ALogP 3.93, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COCc1nc2oc3ccc(C)cc3c(=O)c2cc1C(=O)OC
InChIKey: PYUFXKUNQAIMDL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 313.31, ALogP 2.58, HBA 6, HBD 0, PSA 78.63, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C
InChIKey: SZHZHEUUHLAENN-SFHVURJKSA-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 440.54, ALogP 3.09, HBA 5, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1CCCC1
InChIKey: FRGGQQUFNUTKFI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.28, ALogP 2.28, HBA 4, HBD 1, PSA 66.57, QED 0.9
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1SCC(=O)NCCc1ccc(OC)cc1
InChIKey: PUNBKPUNSDCBMR-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 517.45, ALogP 5.08, HBA 5, HBD 2, PSA 80.42, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1
InChIKey: TUHMBMQGGNMMNQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.31, ALogP 1.45, HBA 5, HBD 1, PSA 77.4, QED 0.87
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)CC1
InChIKey: IFKBEFPQEZBSBY-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 430.92, ALogP 2.67, HBA 5, HBD 0, PSA 83.47, QED 0.64
Compound (SMILES): O=S1(=O)CCN2C=Nc3sc4c(c3C2=N1)CCCC4
InChIKey: ZHUKZIGQZDWMSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.39, ALogP 1.69, HBA 5, HBD 0, PSA 62.1, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1
InChIKey: CUQBLPWFKHAAND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 501.54, ALogP 5.15, HBA 6, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): CC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)C1c1ccco1
InChIKey: JKIMHFDUQLHSGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.5, ALogP 5.65, HBA 5, HBD 1, PSA 66.03, QED 0.6
Compound (SMILES): COCC(C)NCc1cccc([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: LSQQBMNTNHUQGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 1.72, HBA 4, HBD 1, PSA 64.4, QED 0.59
Compound (SMILES): CN(Cc1cccnc1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: LYPSJSZROHHBFH-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 412.49, ALogP 4.35, HBA 6, HBD 0, PSA 52.41, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1
InChIKey: KNLMELPWDYZSLU-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 413.47, ALogP 2.54, HBA 6, HBD 2, PSA 89.13, QED 0.73
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: NEHULJRCZBWBNO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.54, ALogP 0.69, HBA 6, HBD 0, PSA 101.79, QED 0.68
Compound (SMILES): Cc1ccc(N2C(=O)CC(Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)C2=O)c(C)c1
InChIKey: ZSRKRMRGEWIZRI-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 435.93, ALogP 2.95, HBA 5, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): COc1cc(S(=O)(=O)Nc2c(C)cc(C)cc2C)ccc1Cl
InChIKey: LFQYZLJIGOUIKM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.84, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccccc2CC[N+](=O)[O-])c1
InChIKey: CDBOVUJVTMSCMF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.34, ALogP 3.37, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1cccc(F)c1
InChIKey: GERZSJVRNPLPAA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1ccccn1
InChIKey: GLLXDNXKSFZHJQ-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 381.52, ALogP 3.49, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)Oc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: AZYYNLJFNKDMLC-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 = 34587 nM (pChEMBL 4.460000038146973)
Descriptors: MW 355.4, ALogP 4.9, HBA 5, HBD 1, PSA 64.11, QED 0.42
Compound (SMILES): Cc1cc(C)cc(Nc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])c1
InChIKey: KCPZWQWRPZDEDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.77, ALogP 3.43, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): O=C(Oc1cccc(O)c1)C1CCCCC1
InChIKey: JYLGRVRTPXZJMM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 2.88, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(OCC(=O)c3ccccc3)c2)c1
InChIKey: AJYQFUOOARCJQI-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 361.4, ALogP 4.21, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
InChIKey: ZSFRRVQIGLSTAI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  7870 nM (pChEMBL 5.104000091552734)
Descriptors: MW 435.92, ALogP 4.22, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): COc1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1
InChIKey: JKEGWTNJQJZGFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.83, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F.Cl
InChIKey: MNRXPSWOHDQVOD-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 482.38, ALogP 3.58, HBA 8, HBD 1, PSA 74.09, QED 0.35
Compound (SMILES): Cc1cc(C)cc(C(=O)NCc2ccncc2)c1
InChIKey: JROSDBYIFZWPBP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.31, ALogP 2.63, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1ccccc1C(=O)Oc1cc(N)n(S(C)(=O)=O)n1
InChIKey: MTKVWCNKRWKSDD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.32, ALogP 0.8, HBA 7, HBD 1, PSA 104.28, QED 0.84
Compound (SMILES): Cc1ccccc1CSc1nc(O)c2ccccc2n1
InChIKey: KYXLLWUXIZJLDW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 282.37, ALogP 3.94, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32
InChIKey: PQUSMSKDJBVHID-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.51, ALogP 4.18, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S
InChIKey: OECZLWRANYIPRP-ATVHPVEESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.47, ALogP 3.43, HBA 4, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CCSc1nc2ccc(C)cc2cc1C#N
InChIKey: SXBKKLXEZAPRAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.32, ALogP 3.53, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])ccc1O
InChIKey: QIPBXAPEILSKBV-VMPITWQZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.36, ALogP 2.81, HBA 7, HBD 2, PSA 128, QED 0.32
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
InChIKey: ZFWWKLJAMKVFFR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.44, ALogP 1.61, HBA 9, HBD 1, PSA 104.91, QED 0.53
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N2CCc3ccccc32)c2ccccc21
InChIKey: VLHZGZWUUIFANR-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 348.4, ALogP 2.99, HBA 4, HBD 0, PSA 51.54, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)NCCCc1ccccc1
InChIKey: RUODXONFDRHRBI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.34, ALogP 3.36, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(CC)c1=O
InChIKey: JKRXVSDHOJQGIA-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 367.41, ALogP 2.22, HBA 6, HBD 1, PSA 82.33, QED 0.72
Compound (SMILES): O=C(O)CCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIKey: RZQCYMUHAPYLQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.33, ALogP 3.71, HBA 6, HBD 2, PSA 135.61, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: VEBSCRVMSVWHTE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 433.29, ALogP 4.85, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1OC
InChIKey: WXNWDFRPQUQBHT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.56, ALogP 2.05, HBA 9, HBD 1, PSA 98.06, QED 0.58
Compound (SMILES): Cl.OCCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: QLJOFPULTDKHSY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 294.36, ALogP 2.65, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: AKWMEJZBPQAAGX-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 317.21, ALogP 3.64, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O
InChIKey: QZIHPCABEPSLMA-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 231.64, ALogP -0.91, HBA 6, HBD 1, PSA 87.09, QED 0.53
Compound (SMILES): Brc1ccc(-c2noc(COc3ccc4c(c3)CCC4)n2)o1
InChIKey: SEQJTKZHTHPWMC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.2, ALogP 4.16, HBA 5, HBD 0, PSA 61.29, QED 0.7
Compound (SMILES): Cc1cc(C)cc(NC(=O)Oc2ccccc2N2CCCCC2)c1
InChIKey: RBTZPKMTYLQNNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COC(=O)c1ccccc1Nc1ccccc1
InChIKey: ODDHBYXHXZCAGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.26, ALogP 3.22, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: FCHQPSOYILCPQY-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 407.51, ALogP 2.86, HBA 6, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1
InChIKey: WKUMWTSCQJZAMF-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 357.2, ALogP 3.83, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)cc(=O)n1CC
InChIKey: KTUWXRSRTSWALI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.37, ALogP 0.93, HBA 6, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCC2CC2)N(C)C31
InChIKey: TWCQZPQOAOMFKN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.46, ALogP 2.55, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1
InChIKey: NJRHNVJZMDOEEZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.39, ALogP 2.92, HBA 3, HBD 2, PSA 74.85, QED 0.68
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O
InChIKey: OZPYCKDKSPZTMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.53, ALogP 3.46, HBA 5, HBD 2, PSA 76.12, QED 0.42
Compound (SMILES): O=C1NC(=O)C(=NNc2cc(C(F)(F)F)ccc2Cl)C(=O)N1
InChIKey: HBNHVAJYXDYVCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.64, ALogP 1.49, HBA 5, HBD 3, PSA 99.66, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)c1
InChIKey: BDEYVAJPDUBWBW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.38, ALogP 4.06, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): COC(=O)Cc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: OUSZKUMKCHJTCZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.27, ALogP 2.61, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIKey: SWHFPKSJFKTKQA-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 525.65, ALogP 5.43, HBA 7, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O
InChIKey: NXMWDIAMHSUDBC-LGMDPLHJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.63, ALogP 3.84, HBA 8, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIKey: XAGHADXGEDZRFH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.46, ALogP 3.49, HBA 6, HBD 1, PSA 77.1, QED 0.72
Compound (SMILES): CCN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1)c1cccc(C)c1
InChIKey: WEBKIHMYSVETIK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.56, ALogP 3.83, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): Cc1c(N2C(=O)c3ccc(Br)cc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: LNEUYYZDYLIHCZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.24, ALogP 3.05, HBA 5, HBD 0, PSA 64.31, QED 0.61
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1
InChIKey: MQIJNGSCMRNNPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.9, HBA 4, HBD 1, PSA 75.44, QED 0.69