lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: NADWIAYODRTLEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.44, ALogP 3.33, HBA 5, HBD 2, PSA 118.41, QED 0.46
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3ncccc3c2)C1
InChIKey: BAASLYUZRXOHEG-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 364.88, ALogP 4.98, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: UFHJCGVJTMIISN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.43, ALogP 3.56, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIKey: JADDKAPOHCBALS-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 383.36, ALogP 0.9, HBA 8, HBD 2, PSA 140.74, QED 0.73
Compound (SMILES): CSc1nc(C)cc(Nc2ccc(O)c(CN3CCCCC3)c2)n1
InChIKey: UBNVVYPMYAPCHT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.48, ALogP 3.94, HBA 6, HBD 2, PSA 61.28, QED 0.49
Compound (SMILES): Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCO4)n12
InChIKey: VHYZVYWNMRZJFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: HKZLQGOJHUCQNP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.55, ALogP 3.64, HBA 7, HBD 0, PSA 59.31, QED 0.44
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C(C)=O)cc2)cc1
InChIKey: YSCPYSYYMUNWLV-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 519.67, ALogP 5.81, HBA 6, HBD 1, PSA 88.6, QED 0.38
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)CC2=O)cc1
InChIKey: MWDLNELFKUZPPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.44, ALogP 3.4, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: KOSIJUOCBXYNSF-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 440.91, ALogP 2.32, HBA 6, HBD 1, PSA 102.01, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: DRZNFRBKIZEALP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.33, ALogP 3.36, HBA 5, HBD 3, PSA 96.26, QED 0.41
Compound (SMILES): Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: KJOYVHWQVBKBBJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.74, ALogP 3.75, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cn1c(-c2cccc(Br)c2)cnc1NCc1ccccc1O
InChIKey: YVIVXUHTHBRSKQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.24, ALogP 4.17, HBA 4, HBD 2, PSA 50.08, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccco1)=N2
InChIKey: YDVDFSVZIXOOBL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.35, ALogP 3.72, HBA 5, HBD 1, PSA 59.12, QED 0.8
Compound (SMILES): Cc1cccc(Nc2nc3ccccc3s2)c1C
InChIKey: ZCMZHHNZRORCCO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.36, ALogP 4.66, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cn1ncc(Br)c1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: TYZJNVUYIBALKC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.28, ALogP 3.1, HBA 7, HBD 1, PSA 86.11, QED 0.64
Compound (SMILES): CNC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIKey: JBKPQULYTPAMHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.73, ALogP 2.82, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCOC(=S)SCC(=O)Nc1ncc(C)s1
InChIKey: CHUURBZOUBORJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.41, ALogP 2.44, HBA 6, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN1CCOCC1)CC2
InChIKey: IVPXCZPECLZCAZ-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 361.45, ALogP 2.36, HBA 6, HBD 0, PSA 56.8, QED 0.72
Compound (SMILES): O=S(=O)(NC1=NCCCCC1)c1ccc2sc(NS(=O)(=O)c3ccc4ccccc4c3)nc2c1
InChIKey: DPEFNWGQICPJRJ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  39350 nM (pChEMBL 4.40500020980835)
Descriptors: MW 514.65, ALogP 4.5, HBA 7, HBD 2, PSA 117.59, QED 0.41
Compound (SMILES): CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChIKey: SAOKZLXYCUGLFA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.57, ALogP 6.07, HBA 4, HBD 0, PSA 52.6, QED 0.23
Compound (SMILES): COCCN1CN=C(Nc2nc3ccccc3s2)NC1
InChIKey: UPTPAYQILKQVJV-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 291.38, ALogP 1.53, HBA 7, HBD 2, PSA 61.78, QED 0.89
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIKey: XPJMWYPSRSMRCE-VIZOYTHASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 473.79, ALogP 4.96, HBA 5, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OS(C)(=O)=O
InChIKey: UCQFTNSJPWOZLQ-LDADJPATSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.97, ALogP 4.72, HBA 7, HBD 0, PSA 91.26, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: RSLCHHVYDPFRJP-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 335.43, ALogP 4.83, HBA 2, HBD 3, PSA 53.49, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CC(C)NCCCN2CCCC2=O)cc1.O=C(O)C(=O)O
InChIKey: ZAIVFMGEUDPDEZ-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 333.43, ALogP 2.01, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIKey: FPNXIVROYZHXGI-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  63700 nM (pChEMBL 4.196000099182129)
Descriptors: MW 427.37, ALogP 2.4, HBA 8, HBD 3, PSA 149.26, QED 0.37
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: NPTMAPJUWNRJAE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 495.02, ALogP 4.19, HBA 6, HBD 1, PSA 88.85, QED 0.4
Compound (SMILES): CC(=O)c1c(C)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: HZZMMFUMGCWOIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 537.45, ALogP 5.5, HBA 6, HBD 1, PSA 102.31, QED 0.33
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCCO3)c2ccccc2n1.Cl
InChIKey: SDEQNRYSXRHNPQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 292.34, ALogP 4.06, HBA 4, HBD 1, PSA 43.38, QED 0.77
Compound (SMILES): COc1ccccc1CNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O
InChIKey: RPJUZYKUXAVJST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.4, ALogP 0.84, HBA 6, HBD 2, PSA 102.32, QED 0.63
Compound (SMILES): CC(C)CC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIKey: YGEZSSVRCYZXNQ-XFXZXTDPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.26, ALogP 3.02, HBA 5, HBD 3, PSA 121.78, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(F)c3)CC2)cc1
InChIKey: JEYFUTBWKYTPLB-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 421.49, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1
InChIKey: QYQJQQGVLMAZDD-DHQHLYBYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 635.65, ALogP 9.2, HBA 3, HBD 0, PSA 29.54, QED 0.16
Compound (SMILES): Clc1ccccc1-c1ncc(-c2ccccc2)o1
InChIKey: IZRRJUCIEXYYBW-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 255.7, ALogP 4.66, HBA 2, HBD 0, PSA 26.03, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2C(=O)O)cc1C(=O)O
InChIKey: HVFUYBNYHCZLSY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant phosphatase activity of Cdc25A catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 314.25, ALogP 2.01, HBA 4, HBD 3, PSA 128.97, QED 0.72
Compound (SMILES): O=C(CON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: GANHWTJKFCGMQL-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.27, ALogP 2.1, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O
InChIKey: WJHUOYXIBZLMEM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.2, ALogP 3.25, HBA 6, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C2c3ccccc3C=NN21
InChIKey: ZNANFPLECXFFTR-UEEAVMEZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.96, ALogP 5.25, HBA 5, HBD 0, PSA 70.05, QED 0.28
Compound (SMILES): Cn1cc(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21
InChIKey: RZQOLNRNTNCIGV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.33, ALogP 3.59, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NC(C)c2ccccc2)cc1
InChIKey: RBSPXEPGTCKEKY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 389.48, ALogP 2.19, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: DHWVFHMWJDFWRS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.46, ALogP 1.51, HBA 5, HBD 2, PSA 104.39, QED 0.68
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIKey: VPBDWNHJPXRKRA-DVMWJLJYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 385.43, ALogP 5.62, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C
InChIKey: PEHZIMXGJRCCQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.38, ALogP 3.6, HBA 4, HBD 0, PSA 53.75, QED 0.6
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1
InChIKey: FOBFUTWGABMBHN-RVDMUPIBSA-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 316.36, ALogP 1.92, HBA 5, HBD 1, PSA 88.42, QED 0.34
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: XHDUSNGWGJDSIW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 381.51, ALogP 2.85, HBA 4, HBD 3, PSA 65.21, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2ccc(F)cc2)cn1
InChIKey: GZKSGGUOGSWEIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 3.98, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: WZCBCFRIDOSOSM-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 435.3, ALogP 3.77, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIKey: KICIPTGTUKQJNN-STQMWFEESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.42, ALogP 4.99, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(F)c1
InChIKey: RYJBPOCJNPNZCL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: MEBXDOBRXVABEL-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 365.43, ALogP 4.64, HBA 4, HBD 1, PSA 67.6, QED 0.73
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCO)CC3)C2=O)c1
InChIKey: PMSNNCFGJKUJPX-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 349.82, ALogP 0.93, HBA 5, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NN=Cc2ccc(Cl)cc2Cl)cc1)c1ccccc1.[Br-]
InChIKey: QRVPSZDBRORXPH-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 413.28, ALogP 3.93, HBA 3, HBD 1, PSA 62.41, QED 0.29
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc(C)c1C
InChIKey: VGFUCZMOAPIEJW-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 400.46, ALogP 3.45, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: MTVSVMQSCBDJGH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.46, ALogP 2.25, HBA 6, HBD 2, PSA 107.88, QED 0.61
Compound (SMILES): CNCCCCOc1ccc(C(C)(C)C)cc1Cl.O=C(O)C(=O)O
InChIKey: YRNGBDZEMMQNNX-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 269.82, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1
InChIKey: LRMBMBPGFKLKDE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.55, ALogP 4, HBA 6, HBD 1, PSA 83.36, QED 0.7
Compound (SMILES): CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: LDYURYAXCISGAL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.38, ALogP 3.09, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): CC(C)(C)c1ccccc1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: OAYBGKCDRQNOFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.47, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): CCOc1ccccc1N=C(S)NC1CC2CCC1C2
InChIKey: AIWJTJUBCUJDJF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.43, ALogP 3.78, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1ccc(O)cc1)S(=O)(=O)CC2
InChIKey: XEKBBHLTGFJQJJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.43, ALogP 2.86, HBA 6, HBD 2, PSA 107.42, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(F)cc2)n1
InChIKey: OMYGSOKHINHYPX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.34, ALogP 1.97, HBA 4, HBD 2, PSA 72.94, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CN2CCCCCCC2)no1.O=C(O)C(=O)O
InChIKey: JFMSEFKJOBASMY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 251.33, ALogP 2.19, HBA 4, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@@H]2C1=O)C1(OCCCO1)[C@H]1O[C@@H]1[C@H]3O
InChIKey: FEVFRDJKJYQGTD-AYOIDZNCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.36, ALogP -0.17, HBA 6, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1
InChIKey: NWFWICZZNFIXLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 532.62, ALogP 1.81, HBA 9, HBD 2, PSA 137.36, QED 0.37
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)NC(=O)CN1CCCC1=O
InChIKey: ZXZCZYHZPHTTDT-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 409.47, ALogP 1.78, HBA 8, HBD 2, PSA 104.29, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KLYKBGKWTGHMNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.45, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1F
InChIKey: SRMKGWAKRLZZPX-VMPITWQZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.48, ALogP 2.85, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(S(C)(=O)=O)C2)C1
InChIKey: DQLIXQYVHSOHLD-KRWDZBQOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.47, ALogP 1.94, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccccc2)n1CC1CCCO1
InChIKey: RUVMBMKQQWWUBV-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.46, ALogP 3.87, HBA 5, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cnn(C(C)C)c3)C2)c1
InChIKey: SBSKQOIYKJFAJN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.35, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c(C)s1
InChIKey: RJFSCDJUVHEUKS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.51, ALogP 3.91, HBA 5, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CC(C)c1ccc(CN(C)CC(O)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: DCGURDWQPPEVQT-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 283.42, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: HDLNBEFFMKMYDP-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  22530 nM (pChEMBL 4.646999835968018)
Descriptors: MW 442.68, ALogP 4.11, HBA 5, HBD 2, PSA 47, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNc2ncccc2-n2cccc2)cc1
InChIKey: PUKTXMSCHKSWGW-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.42, ALogP 3.93, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): COc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1
InChIKey: HZVNREMABNFFPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.84, ALogP 4.71, HBA 3, HBD 2, PSA 46.18, QED 0.67
Compound (SMILES): Oc1nc(CSc2ncccn2)nc2c1cnn2-c1ccccc1
InChIKey: GPWBGXQRDCOBSS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.38, ALogP 2.6, HBA 8, HBD 1, PSA 89.61, QED 0.45
Compound (SMILES): O=C(CNc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: KETOHIGKDROJRA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.32, ALogP 4.04, HBA 4, HBD 1, PSA 72.24, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)c2c1
InChIKey: BSMNGCVIJNQDAI-CLFJUMGRSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.53, ALogP 3.18, HBA 6, HBD 2, PSA 118.81, QED 0.56
Compound (SMILES): c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
InChIKey: DXEXPZNXDFUMQO-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 282.37, ALogP 3.95, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1
InChIKey: ZNVTWXYJKNWRSR-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 265.32, ALogP 2.7, HBA 4, HBD 1, PSA 71.93, QED 0.91
Compound (SMILES): CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: QWTZHQMVBGOUFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.46, ALogP 3.94, HBA 4, HBD 1, PSA 62.82, QED 0.73
Compound (SMILES): O=C1c2cnc3nc(SCc4cccc(Cl)c4)nn3c2CC2c3ccccc3CCN12
InChIKey: GWXSABDYOSQHRQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.95, ALogP 4.37, HBA 6, HBD 0, PSA 63.39, QED 0.44
Compound (SMILES): CCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1
InChIKey: QLROYWKBPIURNS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.49, ALogP 3.66, HBA 5, HBD 1, PSA 79.19, QED 0.45
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-JKWVGCSGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1CCO
InChIKey: QDUBOZBRAPZKDO-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 3.35, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc(OC)cc1
InChIKey: ZKTSGGLGUCHGCS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.47, ALogP 6.01, HBA 7, HBD 1, PSA 82.82, QED 0.29
Compound (SMILES): O=C(O)C(=O)/C(=C\c1cccc2ccccc12)c1ccc2ccccc2n1
InChIKey: GIQGCIWBMMAIEN-RGEXLXHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 4.58, HBA 3, HBD 1, PSA 67.26, QED 0.43
Compound (SMILES): Cc1ccc(C2CC(=O)c3cnc(N4CC(C)CC(C)C4)nc3C2)cc1
InChIKey: MFQYKKPLFPHEMD-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 349.48, ALogP 4.18, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2
InChIKey: SCEARCRDIGYGFJ-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 301.35, ALogP 2.84, HBA 5, HBD 0, PSA 46.32, QED 0.54