lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2ccc(C)c(C)c2)cc1
InChIKey: VVCXXPKFDFOKPB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.52, ALogP 5.1, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: ZIYUHDYGISEFSR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.3, ALogP 3.9, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CCCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: VGUQRMAVQQWYIG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 4697.59 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.99, ALogP 2.9, HBA 7, HBD 1, PSA 79.16, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)NNc1c2ccccc2nc2ccccc12
InChIKey: LJVNVNPZKNOHEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.39, ALogP 4.07, HBA 3, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1CCO
InChIKey: YLCDTSCPMFSMLN-MDZDMXLPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.38, ALogP 3.04, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1O
InChIKey: DISFOFHRXVIELB-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 299.37, ALogP 3.51, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: IDQSLXPWVRGAEJ-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  16190 nM (pChEMBL 4.790999889373779)
Descriptors: MW 326.4, ALogP 1.32, HBA 5, HBD 1, PSA 59.27, QED 0.79
Compound (SMILES): CN(C)c1cc(O)c(C(S)=Nc2ccccc2)c(N(C)C)c1
InChIKey: JZHSTCFALYCRND-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.44, ALogP 3.53, HBA 4, HBD 2, PSA 39.07, QED 0.51
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O
InChIKey: PDCYSDOOWIRTJB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.48, ALogP 2.27, HBA 6, HBD 1, PSA 117.85, QED 0.59
Compound (SMILES): Nc1ccc2oc(-c3ccccn3)nc2c1
InChIKey: WBDNRGDGFKMSRB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1
InChIKey: GPKHKQPJXZVCEI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 517.31, ALogP 4.91, HBA 8, HBD 0, PSA 113.02, QED 0.26
Compound (SMILES): C=C(CCC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: RXIKILZUCOXFDO-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 264.32, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CN(C)c1ccc(N=Nc2cccc3ccoc23)cc1
InChIKey: LHVRXAUETJRESN-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 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 265.32, ALogP 4.91, HBA 4, HBD 0, PSA 41.1, QED 0.63
Compound (SMILES): CCCCC1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: SHANOOLFTYPLRN-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 285.39, ALogP 4.6, HBA 4, HBD 0, PSA 51.81, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2nc(-c3ccccn3)cs2)ccc1[N+](=O)[O-]
InChIKey: UNAXXAIHSRYAKD-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.36, ALogP 3.67, HBA 6, HBD 1, PSA 98.02, QED 0.58
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2csc3c2CCCC3)n1
InChIKey: JZEMCQIPOQXYAA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.47, ALogP 3.44, HBA 6, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): O=C1C=CC(=O)C(C2=C3C(=O)N(CCc4ccccc4)CC(=O)N3CCC2)=C1
InChIKey: BUOLDNZXUBADKY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.41, ALogP 1.58, HBA 4, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): Cc1c(OCc2ccc(C(=O)O)o2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: ABKKIHXIMHPKJH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.33, ALogP 3.46, HBA 5, HBD 1, PSA 89.88, QED 0.73
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1OC
InChIKey: PIOISUZQKHFSOG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.58, ALogP 3.36, HBA 7, HBD 2, PSA 78.96, QED 0.47
Compound (SMILES): Oc1nc(Nc2ccc(F)cc2)cc2ccccc12
InChIKey: PEHOEPBOSMZVKX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.26, ALogP 3.82, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: AHERGBQTUAODOW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.33, ALogP 4.34, HBA 5, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): Fc1ccc(CN=C(S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: XMHLYSNHXYZSLU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.33, ALogP 4.74, HBA 1, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccco1
InChIKey: WGCKCEJFSNWELP-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 303.32, ALogP 3.85, HBA 4, HBD 1, PSA 59.54, QED 0.63
Compound (SMILES): COc1ccc2c(C)nc(Nc3nc(C)c(C)c(O)n3)nc2c1
InChIKey: QQJIYKXTEMDJFM-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 311.35, ALogP 2.8, HBA 7, HBD 2, PSA 93.05, QED 0.77
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(C(C)C)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIKey: RMKSSTWBOXCVGW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.38, ALogP 2.23, HBA 2, HBD 2, PSA 69.6, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CC(C)(C)SC4)cc1
InChIKey: UFOITCXWVADDBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.69, ALogP 5.33, HBA 8, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(C(c4ccccc4)c4ccccc4)C3)CC2)cc1
InChIKey: JSZIUCFPBCTRPP-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.61, ALogP 5.8, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: RQYDCAXLKOYPFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.25, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: KMSMTPMVYHDGGK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.49, ALogP 3.48, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)C(C)Oc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: OQCXPRHQBVHGCH-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 452.94, ALogP 5.71, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): CCSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N
InChIKey: ZDQBGAWRNRRFFD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.8, ALogP 3.84, HBA 5, HBD 1, PSA 86.49, QED 0.87
Compound (SMILES): Cc1ccc2nc(Nc3nc(O)cc(-c4ccccc4)n3)nc(C)c2c1
InChIKey: OIXCRNICJPORNB-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 343.39, ALogP 4.15, HBA 6, HBD 2, PSA 83.82, QED 0.58
Compound (SMILES): O=C1COc2ccc(N3C(=O)C=CC3=O)cc2N1
InChIKey: PCOHAJIZSOQBHO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.21, ALogP 0.45, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIKey: GIJMFAXZRUVIID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.3, ALogP 4.79, HBA 3, HBD 0, PSA 59.74, QED 0.6
Compound (SMILES): COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1
InChIKey: AJXFTMAKUHHKAD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.42, ALogP 5.26, HBA 6, HBD 1, PSA 73.59, QED 0.39
Compound (SMILES): CC1N(C)c2cccc3cccc(c23)N1C
InChIKey: GNQYRIPUJAQCDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.3, ALogP 3.07, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): NC(=S)c1ccc(C(N)=S)o1
InChIKey: BAQDCFXUSBFKDB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 186.26, ALogP 0.55, HBA 3, HBD 2, PSA 65.18, QED 0.66
Compound (SMILES): CSc1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: RCZBJXPHALMMHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.8, ALogP 3.13, HBA 5, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1ncc([N+](=O)[O-])s1
InChIKey: NXKIMXJJWOXMMH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.71, ALogP 3.03, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: MMOZOKQVYJROPM-CQSZACIVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.41, ALogP 2.46, HBA 7, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Cc1cc2c(N)cccc2nn1
InChIKey: HOJQDQQMHMVETF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 159.19, ALogP 1.52, HBA 3, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): O=C(NCC1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCCCC3)cc12
InChIKey: QEODNRBKUXOGQS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.59, ALogP 3.11, HBA 7, HBD 2, PSA 95.91, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1
InChIKey: UZVKWVQHDLIPHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.39, ALogP 3.76, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIKey: BUSKJINUTRECTE-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.8, ALogP 4.69, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)c1
InChIKey: UYGCPQAXLXDRDY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 307.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1OC
InChIKey: OTKNUZGIYOGZFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)OC(C)C)cc1
InChIKey: CBGPYPHIFVEQTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.25, ALogP 2.65, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CC(C)(C)CC(C)(C)N=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CWRLJXYHSQAXQG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.61, ALogP 3.62, HBA 4, HBD 2, PSA 71, QED 0.44
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cn2)c1
InChIKey: PHLORUFJOCPLOH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.34, ALogP 2.69, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIKey: ISOLVWQANYTBTR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.38, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1ccc2oc(/C=C/N(C)C)c(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: GUHNPPMPTCIHFB-ZHACJKMWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.82, ALogP 4.86, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nc2S)c(C)c1
InChIKey: BKKXZNNKFNWFBH-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 kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  54100 nM (pChEMBL 4.267000198364258)
Descriptors: MW 325.39, ALogP 4.35, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): COC(=O)c1cnn2c3c(c(C)nc12)CCCC3
InChIKey: DIGJECUKBPDWOR-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 245.28, ALogP 1.7, HBA 5, HBD 0, PSA 56.49, QED 0.72
Compound (SMILES): CC(=O)c1ccc(N=Nc2ccc(C)cc2)cc1
InChIKey: ZLQQSJMVUAEPBI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 4.61, HBA 3, HBD 0, PSA 41.79, QED 0.57
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: VVZFCLWSBDXRKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.29, ALogP 3.01, HBA 8, HBD 0, PSA 105.2, QED 0.44
Compound (SMILES): N#CCSc1nc(N)c(C#N)c(C2CCCCC2)c1C#N
InChIKey: FZLVVKJYXRJMRX-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.39, ALogP 3.07, HBA 6, HBD 1, PSA 110.28, QED 0.86
Compound (SMILES): C=CCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: UEOYKIRCPGPQAP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.37, ALogP 3.89, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): C(=C/c1nnc(-c2cccs2)o1)\c1ccccc1
InChIKey: ZENDYEIARJRNJW-CMDGGOBGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.31, ALogP 3.97, HBA 4, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Cc1cccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)c1
InChIKey: VMNBCZKMCSEKFG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.4, ALogP 4.27, HBA 5, HBD 1, PSA 69.29, QED 0.56
Compound (SMILES): Cc1cc(C(=O)c2ccccc2)c(NC(=O)CCl)s1
InChIKey: RCSCXOWGVOJIIW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7089 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.78, ALogP 3.46, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CC1CCCCC1N=C(S)Nc1ccc(SC(F)F)cc1
InChIKey: ORCDWZCHRCYHIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.47, ALogP 5.28, HBA 2, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)c(C)c1
InChIKey: DAAUKUQYGMNNAH-ZHZULCJRSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.56, ALogP 4.79, HBA 8, HBD 3, PSA 108.31, QED 0.21
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: QBFKXNTXAMSFNZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.44, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccc(F)cc2)cc1O
InChIKey: KVWGRIZTRZMKLN-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 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccco1
InChIKey: BBSHZPYAXKTUPY-BSYVCWPDSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  57516 nM (pChEMBL 4.239999771118164)
Descriptors: MW 435.51, ALogP 4.92, HBA 7, HBD 2, PSA 107.85, QED 0.45
Compound (SMILES): CCC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: BUOREIVKKAYCJA-BJMVGYQFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.31, ALogP 3.37, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): COc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: PQMIZDYWZGNWAP-MDZDMXLPSA-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 287.75, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COC(=O)CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: OQDBMGNDSYELAE-ZDUSSCGKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.46, ALogP 1.82, HBA 9, HBD 1, PSA 137.69, QED 0.66
Compound (SMILES): CC(C(=O)N1c2ccccc2Sc2ccccc21)n1nnc(-c2cccs2)n1
InChIKey: WQAIUBFVLFEGEX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7025.4 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.51, ALogP 4.79, HBA 7, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): CCOC(=O)c1[nH]cnc1N=Nc1c(O)ccc2ccccc12
InChIKey: QFGQXFPLOJFEDK-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 75386 nM (pChEMBL 4.123000144958496)
Descriptors: MW 310.31, ALogP 3.86, HBA 6, HBD 2, PSA 99.93, QED 0.56
Compound (SMILES): Brc1ccc(-c2cnc(-c3cccs3)o2)cc1
InChIKey: ROGNHMLSMOWEBM-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 306.18, ALogP 4.83, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): COC(=O)c1nc(O)c2ccccc2c1O
InChIKey: JOURGLFWVLLAPY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5619 nM (pChEMBL 5.25)
Descriptors: MW 219.2, ALogP 1.43, HBA 5, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2)oc2ccc(O)cc12
InChIKey: QOKRJIBOZKKPGI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 4.92, HBA 5, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIKey: WKPFOSNUERXNOJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.54, ALogP 5.4, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1
InChIKey: XGZBNKCIQQIWER-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.42, ALogP 3.91, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): COc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1
InChIKey: IOXREBLQQOCZGU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 452.62, ALogP 4.11, HBA 5, HBD 1, PSA 41.9, QED 0.52
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIKey: SKUPLIWRCDNJOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.79, ALogP 4.99, HBA 5, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1
InChIKey: QBZAATCVTGGOHX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.53, ALogP 4.18, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1
InChIKey: GJRZTMDAAWCEQN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.34, ALogP 2.9, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): c1coc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: HBZQHZBOAMMZEW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.22, ALogP 2.73, HBA 6, HBD 0, PSA 70.52, QED 0.7
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
InChIKey: WUEWTPLKUVRBAB-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 440.5, ALogP 2.72, HBA 8, HBD 2, PSA 95.61, QED 0.58
Compound (SMILES): CC(=O)NCc1ccc(C(=O)CCl)s1
InChIKey: BBDWEMUVRXBMRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.7, ALogP 1.81, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1
InChIKey: MEUITMQIYLGTIX-AATRIKPKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.19, ALogP 4.46, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: VCTDCYCBUZXFIR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.4, ALogP 1.32, HBA 8, HBD 1, PSA 99.73, QED 0.73
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O
InChIKey: CAVQBDOACNULDN-KHFUBBAMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): c1ccc2[nH]c(CSc3nc4ccccc4s3)nc2c1
InChIKey: JGXBBZPMRIVBBZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.41, ALogP 4.46, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)NCc1ccco1
InChIKey: WEFPHWQPDUBGEB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.51, ALogP 3.08, HBA 8, HBD 1, PSA 99.25, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: NBKADWBGVUKBCO-SNAWJCMRSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 277.66, ALogP 3.74, HBA 4, HBD 0, PSA 73.35, QED 0.37
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: YAGIZEPEBTXABQ-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.46, ALogP 2.74, HBA 8, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1
InChIKey: WQDZEPBKNCZFOJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.42, ALogP 4.47, HBA 5, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: AXMGDJIFGWCFOG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 4.46, HBA 4, HBD 0, PSA 57, QED 0.6
Compound (SMILES): CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1-c1nc2ccccc2s1
InChIKey: QMMVPCUJMRNLKQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.47, ALogP 5.02, HBA 6, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): O=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1
InChIKey: SBMLWXRTSSBVHA-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 266.32, ALogP 1.4, HBA 4, HBD 0, PSA 68.28, QED 0.78
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C12CCCC2
InChIKey: FPAFCSJYTBJZEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.89, ALogP 3.85, HBA 6, HBD 2, PSA 102.7, QED 0.76
Compound (SMILES): Cl.Nc1ccc(/N=N\c2ccccc2)c(N)c1
InChIKey: MCTQNEBFZMBRSQ-YFKNTREVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 212.26, ALogP 3.27, HBA 4, HBD 2, PSA 76.76, QED 0.59
Compound (SMILES): O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: LTDAZLUZQYJTMB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.79, ALogP 2.78, HBA 7, HBD 2, PSA 97.84, QED 0.75