lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccccc2)nn1C(=O)c1ccco1
InChIKey: PNSXDIOSECJTSX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 254.25, ALogP 1.81, HBA 6, HBD 1, PSA 86.94, QED 0.75
Compound (SMILES): CCCCCCSC1=C(C#N)C(=O)NC2(CCCCC2)S1
InChIKey: NRGRUKVABPMMOW-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 324.52, ALogP 4.56, HBA 4, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): O=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1
InChIKey: PQIBEGDCDOUJKM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 261.71, ALogP 3.51, HBA 2, HBD 1, PSA 49.93, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1Br
InChIKey: VUCSNNWLBWXPPJ-ONEGZZNKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.08, ALogP 2.93, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)[nH]n1
InChIKey: FNPDABSJSCYSGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 571.68, ALogP 2.78, HBA 8, HBD 3, PSA 134.12, QED 0.24
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(NC3CC3)SC2)c1C
InChIKey: NEECBCIDWXRODK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 320.42, ALogP 2.37, HBA 6, HBD 2, PSA 78.84, QED 0.83
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O
InChIKey: QJEVNXFZDAPKHU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 24610 nM (pChEMBL 4.610000133514404)
Descriptors: MW 344.33, ALogP 1.22, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): c1ccc(CCN2CN=C(Nc3nc4ccccc4o3)NC2)cc1
InChIKey: DWOFIMUFCYMGPZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.38, ALogP 2.66, HBA 6, HBD 2, PSA 65.69, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)CC(C)C3)n2)c1
InChIKey: DYYRJOCIJUXOQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.43, ALogP 3.5, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C\NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)NC1=S
InChIKey: FBTHGRKYCPQOEI-LUAWRHEFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.5, ALogP -0.47, HBA 11, HBD 3, PSA 135.29, QED 0.2
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Cl)cc1
InChIKey: FCZSOCZNOTTWKK-KAMYIIQDSA-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 314.77, ALogP 3.83, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: TVNBASWNLOIQML-IZZDOVSWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.22, ALogP 5.15, HBA 2, HBD 3, PSA 53.16, QED 0.25
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1=CSCCO1
InChIKey: OLBCUHFFSUSCEM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 332.43, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIKey: SUFFQJSFEGGTBK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.5, ALogP 3.4, HBA 7, HBD 1, PSA 86.63, QED 0.55
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIKey: WPNJHUIGRGWBSB-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 362.91, ALogP 2.81, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): COCCN(CCOC)c1ncc(Cl)c(C(=O)c2c(C)cc3ccccn23)n1
InChIKey: XJZSNHASIBZJCL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.88, ALogP 3.02, HBA 7, HBD 0, PSA 68.96, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2
InChIKey: CAJQOVPEDOVOOP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.43, ALogP 3.95, HBA 6, HBD 1, PSA 69.26, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIKey: LDCRJHTVWQFOCB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.43, ALogP 5.41, HBA 4, HBD 1, PSA 44.95, QED 0.67
Compound (SMILES): O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F
InChIKey: SUEJHRFXCBQDJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.47, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc(-c5ccc(OC)cc5)[nH]n4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: XJWJWPUTACXQHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 636.68, ALogP 5.75, HBA 7, HBD 3, PSA 111.82, QED 0.2
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc(Br)cc2F)c1
InChIKey: PBMWNLXDISJDFF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.2, ALogP 4.63, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCC(C)c1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: CSJDASPDEIBVRZ-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 269.35, ALogP 4.24, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cn1c(=O)c2nc(NCc3ccccc3)cnc2n(C)c1=O
InChIKey: SUFUBBDIVUQKPC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 0.64, HBA 7, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1
InChIKey: WFRSWIJGHDRZRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.44, ALogP 3.54, HBA 6, HBD 0, PSA 65.53, QED 0.68
Compound (SMILES): Oc1ccccc1CNc1cnc2ccccc2c1
InChIKey: QCZIEZJEEBXKTM-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 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: WQJHCJRBEYRRKP-XVNBXDOJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.24, ALogP 3.7, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1
InChIKey: PBKANRDRZYZADH-BQYQJAHWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.27, ALogP 3.41, HBA 3, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): CCNc1nc(NCC)nc(N(C)N)n1
InChIKey: GHAXSYPBTJDEFE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12730 nM (pChEMBL 4.894999980926514)
Descriptors: MW 211.27, ALogP 0.05, HBA 7, HBD 3, PSA 91.99, QED 0.47
Compound (SMILES): O=C(NNc1nc2ccc(Cl)cc2s1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LYPRSODXRVPVIO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.95, ALogP 5.98, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): CC1CC1C(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: WYWKLODTCMKACH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 4.24, HBA 5, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: QCVHAZQEEKKOGP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.43, ALogP 2.28, HBA 8, HBD 2, PSA 123.46, QED 0.33
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FSMGZRAYOSPRAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.47, ALogP 3.16, HBA 6, HBD 1, PSA 69.56, QED 0.65
Compound (SMILES): CCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OC
InChIKey: DYMJQCRRMRKMDW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.43, ALogP 3.1, HBA 5, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N(C)Cc2ccccc2)s1
InChIKey: YMSXBNHVSWFGAV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.48, ALogP 4.39, HBA 7, HBD 1, PSA 84.15, QED 0.51
Compound (SMILES): CCC(C)c1ccc(O)c(N)c1
InChIKey: XKJRYOAGNVYYIU-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 165.24, ALogP 2.49, HBA 2, HBD 2, PSA 46.25, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: JSZDBXIVBMQQAC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.01, ALogP 4.97, HBA 4, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIKey: IHVBXRHXGRLTQN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.5, ALogP 2.94, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)c([N+](=O)[O-])cc1OC
InChIKey: HUSSABQFGBWBBS-WUXMJOGZSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.35, ALogP 1.81, HBA 7, HBD 1, PSA 123.72, QED 0.34
Compound (SMILES): COc1cc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc(OC)c1OC
InChIKey: JUGUCDBIOOLMTO-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 343.34, ALogP 3.46, HBA 6, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIKey: WOHNISVLVOSZRX-ZFWWWQNUSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.41, ALogP 2.1, HBA 6, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: KSCKUBANALFATR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.65, ALogP 4.19, HBA 8, HBD 2, PSA 104.29, QED 0.46
Compound (SMILES): CNc1oc(-c2cccs2)nc1C#N
InChIKey: NKWCHLPAXWCPAD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.24, ALogP 2.32, HBA 5, HBD 1, PSA 61.85, QED 0.82
Compound (SMILES): Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)c1
InChIKey: WVPRSTHRDNIUBW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.46, ALogP 4.54, HBA 7, HBD 0, PSA 78.74, QED 0.42
Compound (SMILES): CC1CCCc2sc3nc(NCc4ccco4)n4ncnc4c3c21
InChIKey: YTJICBPTPGECTE-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 339.42, ALogP 3.98, HBA 7, HBD 1, PSA 68.25, QED 0.61
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)C(=O)NC1=S
InChIKey: NBBBIOCUQRTYNO-RVDMUPIBSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.45, ALogP 2.3, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): COc1ccc(NC(S)=NCCN2CCC(C)CC2)cc1Cl
InChIKey: LWULRPYIMPIYQD-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 341.91, ALogP 3.78, HBA 3, HBD 2, PSA 36.86, QED 0.49
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CC=C(c5ccccc5)CC4)CC3)ccc21
InChIKey: NAFPAQDTKVRLSC-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 481.57, ALogP 2.85, HBA 6, HBD 0, PSA 92.83, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1
InChIKey: QOGUFYSIFAGJFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.54, ALogP 2.85, HBA 7, HBD 1, PSA 75.52, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1
InChIKey: LXLBCOAAGYIAFK-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 311.17, ALogP 3.05, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
InChIKey: KJZMBZJEOOUEKP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.24, ALogP 2.65, HBA 4, HBD 1, PSA 73.28, QED 0.74
Compound (SMILES): CCOc1cc(/C=C/c2cc(C(F)(F)F)nc(O)n2)ccc1O
InChIKey: KQTMKNGWTNLRBO-HWKANZROSA-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  12990 nM (pChEMBL 4.886000156402588)
Descriptors: MW 326.27, ALogP 3.48, HBA 5, HBD 2, PSA 75.47, QED 0.9
Compound (SMILES): COc1ccc(Cl)c(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: GODACWUBRKHAAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 6284.2 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.86, ALogP 2.35, HBA 9, HBD 1, PSA 96.22, QED 0.51
Compound (SMILES): COC(=O)c1ccc2nc(C)cc(Nc3ccc(N(C)C)cc3)c2c1.Cl
InChIKey: HWAHYOOALNMAES-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.41, ALogP 4.14, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O
InChIKey: IQZIRNIZQHVBMB-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.51, ALogP 6.25, HBA 6, HBD 4, PSA 117.12, QED 0.22
Compound (SMILES): Clc1ccc(CSCCc2ccncc2)cc1.O=P(O)(O)O
InChIKey: PQBNXIBKTJHURG-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 263.79, ALogP 4.21, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)N3CCCC3)c2)cc1Cl
InChIKey: SZCUXBKNXVCOJR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.41, ALogP 3.98, HBA 7, HBD 1, PSA 111.24, QED 0.51
Compound (SMILES): COc1cccc(Nc2nnc(SCC(=O)Nc3sccc3C(N)=O)s2)c1
InChIKey: DIMXDRGMUBQHAI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 421.53, ALogP 3.18, HBA 9, HBD 3, PSA 119.23, QED 0.48
Compound (SMILES): Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1-c1ccc(F)cc1
InChIKey: LWTNSPYEJYSEOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.43, ALogP 3.48, HBA 6, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): Clc1ccccc1CSc1nc2cc[nH]cc-2n1
InChIKey: OTJNUDMUSPNWFK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.76, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1
InChIKey: CZTIOVCKDBBBOI-AQTBWJFISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.38, ALogP 4.88, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: SJPNONWUANTENW-ZRDIBKRKSA-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 336.44, ALogP 2.93, HBA 5, HBD 1, PSA 70.5, QED 0.47
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2cccnc2O)c1C
InChIKey: PFOFUWYTBQFUGI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.36, ALogP 2.66, HBA 6, HBD 1, PSA 81.42, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1
InChIKey: ZXDSCOUTHNCCEH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.67, ALogP 4.22, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): C=CCSC1=N/C(=C\c2ccc(C)o2)C(=O)S1
InChIKey: QRJPYXCFWYTODY-YFHOEESVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.36, ALogP 3.48, HBA 5, HBD 0, PSA 42.57, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WUCCCZUFGIJIOJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 506.57, ALogP 5.02, HBA 10, HBD 2, PSA 119.74, QED 0.22
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CC(C)c3ccccc3)o2)c1C
InChIKey: QVZZYLFPFCGQLO-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 427.53, ALogP 4.51, HBA 7, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccco1
InChIKey: LWFGRDLTULALIS-ZHACJKMWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.39, ALogP 4.78, HBA 3, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)n(C)c3nc12
InChIKey: KEHNVKVZWAGAMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.38, ALogP 1.7, HBA 6, HBD 0, PSA 68.84, QED 0.68
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)NC1CCCCCC1
InChIKey: UXAHGCRRTODSNS-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 348.43, ALogP 3.4, HBA 5, HBD 2, PSA 100.92, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(O)cc1)=[N+]2C.[I-]
InChIKey: ZJTWHJGIXFUEQE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.41, ALogP 3.9, HBA 3, HBD 1, PSA 49.54, QED 0.68
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3c(c2)CCC3)c2ccccc2c1=O
InChIKey: GDVXASCZXDZDES-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.39, ALogP 2.6, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: YMEYVTRNCWQUKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 5.17, HBA 5, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): COc1ccc(C(C)=O)cc1COc1ccc(Cl)c(C)c1
InChIKey: JYCIAPZPVCQSNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.77, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(SCc2cc(=O)oc3cc(O)ccc23)nc2ccccc2c1=O
InChIKey: UMSGIMVEXVMBMK-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 458.5, ALogP 4.5, HBA 8, HBD 1, PSA 94.56, QED 0.24
Compound (SMILES): O=C(NCC1CCCO1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: YYQCPOWZMNFGSQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.34, ALogP 1.17, HBA 5, HBD 2, PSA 80.56, QED 0.89
Compound (SMILES): COc1cccc(Oc2ccc(N)cn2)c1
InChIKey: MZXBOWPVJDFSKP-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.24, ALogP 2.46, HBA 4, HBD 1, PSA 57.37, QED 0.86
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCn2ccnc2)c1
InChIKey: QFKJSQQSGRZHAG-RCCKNPSSSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.52, ALogP 3.86, HBA 7, HBD 1, PSA 97.76, QED 0.24
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccn2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: DKKIFPJZIAESRV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.01, ALogP 4, HBA 8, HBD 0, PSA 72.2, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)[nH]n2)cc1
InChIKey: HRDCRGDKFGHPHP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.33, ALogP 3.76, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)c1cc(=O)c2ccccc2o1
InChIKey: CYHQLWNMDRQAIK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.35, ALogP 3.3, HBA 6, HBD 2, PSA 84.23, QED 0.55
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2s1
InChIKey: OTUNYECJFRNTMW-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 353.45, ALogP 3.35, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)-c2c1c1ccccc1n2CC(O)CCl
InChIKey: NBIATHZNXOUSOE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.93, ALogP 4.93, HBA 4, HBD 1, PSA 42.98, QED 0.49
Compound (SMILES): CC1=CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1
InChIKey: NVSLSCZRXVATGJ-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 415.91, ALogP 3.96, HBA 6, HBD 2, PSA 88.91, QED 0.67
Compound (SMILES): c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1
InChIKey: XEMVIBHBAFSZDA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.42, ALogP 3.35, HBA 6, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(-c3ccccc3)no2)cc1
InChIKey: UNTLCMWQYQVLSC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.51, ALogP 4.14, HBA 6, HBD 0, PSA 85.53, QED 0.41
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc(OC)c2)cc1
InChIKey: GYRHMTXUWHKJPD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.43, ALogP 2.71, HBA 7, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)SC2=S)c1
InChIKey: WFLQWQMYORDWLX-WQRHYEAKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.01, ALogP 6.33, HBA 6, HBD 1, PSA 70.75, QED 0.25
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3sccc3n2CC)cc1OCC
InChIKey: JCBNYRQBOBHTJJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.52, ALogP 4.49, HBA 5, HBD 1, PSA 52.49, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: SJJHLSHNFYZFLU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.34, ALogP 4.26, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccoc1
InChIKey: WEOGYWCHMXAVEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.28, ALogP 1.9, HBA 4, HBD 2, PSA 74.58, QED 0.87
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DWLQQSQXUARJQP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.5, ALogP 4.92, HBA 3, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIKey: QHKZHPLCNDBAQP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.33, ALogP 3.33, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: BQDGEDFIIGLRBJ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.29, ALogP 1.84, HBA 6, HBD 1, PSA 93.9, QED 0.72
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: LWNPBOWNHDJFJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.31, ALogP 3.02, HBA 6, HBD 2, PSA 111.96, QED 0.65
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c3c2CC1(C)C
InChIKey: QHMUOEVTKHJYIA-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 32120 nM (pChEMBL 4.489999771118164)
Descriptors: MW 436.58, ALogP 3.71, HBA 7, HBD 1, PSA 71.69, QED 0.63