lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: RLKFXTJUMKATTG-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 322.36, ALogP 3.42, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(C(=O)OCc2ccccc2)CC1
InChIKey: KNLFQLBEEUTCLJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.5, ALogP 3.77, HBA 6, HBD 1, PSA 105.65, QED 0.78
Compound (SMILES): CCC(C)N(CCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)C1CCCCC1
InChIKey: QYJVOLSFWOOVIO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 451.64, ALogP 5.57, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cl.c1ccc(CN(Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: FEGZBVFKDOUDFN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 263.34, ALogP 3.62, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)C(F)(F)F)SC2)cc1
InChIKey: YAWKVLMARDJGDW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.29, ALogP 2.48, HBA 4, HBD 1, PSA 53.82, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2=C(C(=O)OC)SCC2)cc1
InChIKey: PVDVBSIYTXVQEZ-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 398.51, ALogP 1.97, HBA 6, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)CC(C)O1
InChIKey: SSOMQUBUEDPIBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.49, ALogP 0.93, HBA 9, HBD 0, PSA 91.36, QED 0.56
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: NWOADXGWGHKNKK-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.47, ALogP 3.41, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: SRAFPBCBBXARPY-NBVRZTHBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.91, ALogP 4.94, HBA 6, HBD 1, PSA 92.96, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1
InChIKey: VCIHKKWXEAQFFO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.27, ALogP 4.38, HBA 5, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1C
InChIKey: KGDCSUAXCAVFRV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.61, ALogP 4, HBA 7, HBD 2, PSA 108.52, QED 0.43
Compound (SMILES): Cc1nc2cc(N=NN(C)C)ccc2[nH]1
InChIKey: VADKDILSAFKYEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 203.25, ALogP 2.43, HBA 3, HBD 1, PSA 56.64, QED 0.6
Compound (SMILES): N#Cc1c2c(c(-n3cnc4ccccc43)n3c1nc1ccccc13)CCC2
InChIKey: ZHPSMXOHXVQZRM-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 349.4, ALogP 4.19, HBA 5, HBD 0, PSA 58.91, QED 0.46
Compound (SMILES): CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC
InChIKey: MFOXHRJJDNKHBJ-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 337.38, ALogP 2.96, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)CC(C)C
InChIKey: KXJDMTRSTXRFKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 309.37, ALogP 4.18, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1cccs1
InChIKey: GWIRYOOQAMFEDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.38, ALogP 2.73, HBA 6, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): COC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C
InChIKey: LQDZRRXZSYCHKY-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 271.32, ALogP 0.93, HBA 7, HBD 2, PSA 90.11, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: LIKFEOSVWIXPMP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.51, ALogP 2.94, HBA 8, HBD 0, PSA 82.37, QED 0.45
Compound (SMILES): N=C(NOC(=O)c1ccco1)c1cccc(Br)c1
InChIKey: BYNZYHUTKKIKCX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.12, ALogP 2.73, HBA 4, HBD 2, PSA 75.32, QED 0.51
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3nccs3)n(Cc3ccccc3)c(=O)c2S1
InChIKey: UPMFMBBCPMTYIF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.58, ALogP 3.52, HBA 8, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2(C)C(=O)O)sc2c1CCCC2
InChIKey: MYCPMISCHRNPFC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.5, ALogP 3.66, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): Nc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O
InChIKey: TXYIFVDECCPRPY-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  5820 nM (pChEMBL 5.235000133514404)
Descriptors: MW 309.37, ALogP 2.11, HBA 4, HBD 1, PSA 66.64, QED 0.7
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: GBCUMXYFUFSAKT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.4, ALogP 4.22, HBA 3, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3nccs3)ccc2n1C
InChIKey: BRGNOTGHACBGHM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.35, ALogP 2.98, HBA 5, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2
InChIKey: PCZHTJNPPCHGQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 2.21, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): COc1ccc(NC(S)=Nc2ncccc2C)cc1OC
InChIKey: HUKLLOJEKXXSPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.39, ALogP 3.44, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): CC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1
InChIKey: PQDXZFSCGCGOFN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.5, ALogP 3.6, HBA 6, HBD 2, PSA 89.1, QED 0.65
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2cccc(C)c2[N+](=O)[O-])cc1
InChIKey: LVRGSACCABYUQI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.38, ALogP 3.45, HBA 7, HBD 1, PSA 83.08, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccc1Cl
InChIKey: GAIZEDOIOFGPTR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.81, ALogP 5.73, HBA 2, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: ZUWAEIDOUAIJOW-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.47, ALogP 2.79, HBA 6, HBD 2, PSA 97.75, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1C2=CO[C@H](C)[C@H]3C4C5=C([C@@H](O[C@H]4C)[C@@]23C(=O)[C@H]2O[C@@H]21)[C@H](O)[C@H]1O[C@@H]1C5=O
InChIKey: SHVMMGMMXHCMLD-YUTZPVNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.41, ALogP -0.4, HBA 9, HBD 1, PSA 124.19, QED 0.44
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NUNWJOSHDYYETR-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 427.53, ALogP 2.4, HBA 5, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): Cc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIKey: YSKDRZWHDOZTOR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1ccn2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1
InChIKey: PPODNHJSOWFYOU-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 357.44, ALogP 2.33, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O
InChIKey: SLTVINUBWFBHBB-QGOAFFKASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.36, ALogP 3.44, HBA 5, HBD 0, PSA 69.67, QED 0.27
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIKey: HGDYBAMZXURDJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.7, ALogP 6.47, HBA 6, HBD 0, PSA 55.15, QED 0.18
Compound (SMILES): O=C(Cc1ccccc1I)Nc1ccccc1
InChIKey: OSFUFMGIPIECCH-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.16, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1CCc1ccccc1
InChIKey: DHBAWOOZJVXOPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 4.48, HBA 3, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): CCCCN(C)Cc1c(C)nc2ccc(OCC)cc2c1O
InChIKey: PRQBRKQUPBQXIS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.42, ALogP 3.88, HBA 4, HBD 1, PSA 45.59, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: OZAWGWHFLIAFTI-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 424.91, ALogP 1.89, HBA 7, HBD 0, PSA 92.7, QED 0.68
Compound (SMILES): COc1ccc(C)cc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: YVNYQVSPOQFAEG-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 349.46, ALogP 5.66, HBA 4, HBD 2, PSA 49.94, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1C(C(=O)OC)CC2
InChIKey: FMMULICEBVUPKK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.51, ALogP 3.84, HBA 7, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): CN1CCc2nc3sc(C(=O)NC4CC4)c(N)c3cc2C1
InChIKey: NWTIYGORLHAHDS-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 302.4, ALogP 1.76, HBA 5, HBD 2, PSA 71.25, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: ADSUTYNVUAOYJE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.71, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2oc1=O
InChIKey: FUSWFACGUOQHNM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.3, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: ORCASTAXTFWXPD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.5, ALogP 2.04, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): O=C(Nc1nnc(SCc2cccc3ccccc23)s1)C1COc2ccccc2O1
InChIKey: YFYJYEWTBODQKC-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 435.53, ALogP 4.76, HBA 7, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CCC(=O)NC(c1cc(Cl)c2cccnc2c1O)C1CC1
InChIKey: UMRBXTIKWRIUQJ-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 9861 nM (pChEMBL 5.010000228881836)
Descriptors: MW 304.78, ALogP 3.57, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): Cc1ccc2nc(NCCc3ccc(Cl)cc3)c3nncn3c2c1
InChIKey: VZDDGDGLXBFWFX-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 337.81, ALogP 3.89, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): COc1ccc(C(=N)NOC(=O)C2CCCCC2)cc1
InChIKey: FLPZHWQVYNBSMC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.34, ALogP 2.65, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): COc1cc(C2N(c3ccccc3)CCN2c2ccccc2)cc(OC)c1OC
InChIKey: LBJWTUPCHYTTQT-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 390.48, ALogP 4.74, HBA 5, HBD 0, PSA 34.17, QED 0.61
Compound (SMILES): O=Cc1ccc(O)c2ncccc12
InChIKey: LIADJWREMDHKHQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 173.17, ALogP 1.75, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1Cc1ccccc1
InChIKey: ZPMUFRVIZSPCSX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.32, ALogP 3.04, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): N#Cc1sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2c1N
InChIKey: AYQQGYIYYGFQGA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.82, ALogP 4.95, HBA 4, HBD 1, PSA 62.7, QED 0.72
Compound (SMILES): COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)c(OC)c1C
InChIKey: WNPVLKRCYNABSL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  8400 nM (pChEMBL 5.076000213623047)
Descriptors: MW 336.44, ALogP 4.05, HBA 3, HBD 1, PSA 37.49, QED 0.78
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C(=O)N=C2S1
InChIKey: PSCLSVBTCQGINB-DGIAZZNKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.55, ALogP 5.13, HBA 5, HBD 1, PSA 73.81, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIKey: FNJXVJDPFCAHES-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 461.5, ALogP 2.55, HBA 7, HBD 3, PSA 122.31, QED 0.48
Compound (SMILES): Cn1c(=O)n(C)c2cc(C(N)=O)ccc21
InChIKey: BRBLVCVSNVSPMT-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 205.22, ALogP -0.02, HBA 4, HBD 1, PSA 70.02, QED 0.71
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(OC)cc2)sc2c1CCC2
InChIKey: MTNMIOBIYYKJIS-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 376.5, ALogP 4.45, HBA 5, HBD 2, PSA 59.92, QED 0.35
Compound (SMILES): c1cncc(-c2csc(NCc3ccco3)n2)c1
InChIKey: WQJUONMNXJIMEB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.32, ALogP 3.41, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: OSRNNEMJGLYIQQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.87, ALogP 4.93, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O
InChIKey: QZWKEPYTBWZJJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.28, ALogP 3.31, HBA 6, HBD 0, PSA 77.32, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)s1
InChIKey: JEYQYQRGPWTHMX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.59, ALogP 4.4, HBA 9, HBD 2, PSA 105.82, QED 0.39
Compound (SMILES): CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc3ccc(C(F)(F)F)cc3)C=C21
InChIKey: RRIQBGFIDIBUCN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 570.61, ALogP 6.5, HBA 3, HBD 0, PSA 57.69, QED 0.32
Compound (SMILES): Cc1cc2nc(C)c(=O)n(C)c2cc1C
InChIKey: IVURBRPZGWNNLH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.86, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): C=CCNC(S)=NNc1ncnc2sc3c(c12)CC(C)(C)OC3
InChIKey: VJIRCRKQYDKTDT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.49, ALogP 2.93, HBA 6, HBD 3, PSA 71.43, QED 0.26
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1
InChIKey: BLCZKTYVLGECAW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  8980 nM (pChEMBL 5.046999931335449)
Descriptors: MW 296.37, ALogP 4.04, HBA 5, HBD 1, PSA 55.36, QED 0.79
Compound (SMILES): COc1ccc(CCN=C(S)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: CQMPOIUZHXUTKM-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 398.57, ALogP 4.49, HBA 3, HBD 1, PSA 34.06, QED 0.42
Compound (SMILES): CN1/C(=C/C2CC(=O)NC2=O)C(C)(C)c2ccccc21
InChIKey: VSNBQOSOPBZGMR-MDWZMJQESA-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 270.33, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2)cnc1S
InChIKey: LCWBURIJWSVRGX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): Cc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)c1
InChIKey: MHMIMIBQVVEMIJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.53, ALogP 5.51, HBA 5, HBD 2, PSA 76.24, QED 0.38
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: JJTMBXLEKDPELG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495, ALogP 1.83, HBA 7, HBD 2, PSA 102.42, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)N2c3ccc(OC)cc3C(C)=CC2(C)C)cc1
InChIKey: ATZSPTFSULQZCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.43, ALogP 4.94, HBA 3, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccnc3ccccc23)n1
InChIKey: GIBBLZZAENGNDT-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 873.62 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.41, ALogP 3.37, HBA 5, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): c1ccc(-c2csc3ncnc(NCCN4CCOCC4)c23)cc1
InChIKey: KVWCBPNVVCHGEW-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 25891 nM (pChEMBL 4.590000152587891)
Descriptors: MW 340.45, ALogP 3.1, HBA 6, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccc(Cl)cc2)c(OC)c1
InChIKey: XKXJKDATLXTVCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.87, ALogP 4.11, HBA 3, HBD 2, PSA 42.85, QED 0.47
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: NKAHGXMHSIEYNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.53, ALogP 2.57, HBA 8, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c1
InChIKey: CJBBGEIKIUQFMS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.36, ALogP 2.35, HBA 6, HBD 2, PSA 113.68, QED 0.75
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1
InChIKey: CZCLZULXSVVZRK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.6, ALogP 4.22, HBA 7, HBD 0, PSA 73.87, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCC1CC1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AABYLPRACHMDSN-PVLDIMPDSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.55, ALogP 4.84, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cc1ccc(-n2ncc3c(SCc4ccccc4)ncnc32)cc1
InChIKey: KCUPTWLUUSVIAU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.43, ALogP 4.42, HBA 5, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): c1ccc(Oc2cc(-n3cccn3)ncn2)cc1
InChIKey: OYMRGNAOABAKMM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.25, ALogP 2.45, HBA 5, HBD 0, PSA 52.83, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(OC)c1
InChIKey: FWSPRBPVTWNHQZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.58, ALogP 4.34, HBA 7, HBD 1, PSA 93.65, QED 0.55
Compound (SMILES): CCOC(=O)/C(=C/C=C1\Sc2cc(C)c(C)cc2N1CC)C(C)=O
InChIKey: RJKZYSJECRKQRI-GXJIWWBKSA-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 345.46, ALogP 4.16, HBA 5, HBD 0, PSA 46.61, QED 0.35
Compound (SMILES): c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: KVLYQZJFVKRLHI-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43490 nM (pChEMBL 4.360000133514404)
Descriptors: MW 223.24, ALogP 2.8, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): Cn1c2ccccc2c(=O)c2ccc(C#CC3(N)CCCCC3)cc21
InChIKey: DZUHHZSRGLUSGO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 330.43, ALogP 3.7, HBA 3, HBD 1, PSA 48.02, QED 0.5
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: FRRYRUHSXXGYLK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.98, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): O=C(O)/C=C\c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: HVUVBNCTBKJHHZ-UTCJRWHESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): Nc1nnc(-c2ccccc2Cl)s1
InChIKey: JKSGNHRIXMYPIO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.68, ALogP 2.44, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccco1
InChIKey: NMXOTEQJLKRZSJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13579.13 nM (pChEMBL 4.867000102996826)
Descriptors: MW 353.41, ALogP 3.9, HBA 8, HBD 0, PSA 82.77, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\N(C)C
InChIKey: FZWZDVHEARGAAO-QINSGFPZSA-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 374.44, ALogP 1.98, HBA 6, HBD 0, PSA 68.31, QED 0.54
Compound (SMILES): S=C(NCCc1ccccn1)Nc1cc(Cl)cc(Cl)c1
InChIKey: SNTBZWHAVYFUDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.25, ALogP 3.92, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1
InChIKey: KDJPTYOZXPFBDX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.58, ALogP 2.84, HBA 5, HBD 0, PSA 70.16, QED 0.71
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(C3COc4ccccc4O3)n2C)c(C)n1-c1ccc(F)cc1
InChIKey: DYMVJLPYWQDCJB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.55, ALogP 4.85, HBA 8, HBD 0, PSA 71.17, QED 0.29