lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIKey: NZHMPVZWRXOJQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 1.61, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CC
InChIKey: JVGBISHNRJVBKY-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 316.4, ALogP 1.52, HBA 6, HBD 2, PSA 92.34, QED 0.87
Compound (SMILES): C[C@]12CC(O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CCC2c1csc(-c2ccccc2)n1
InChIKey: DIDVQQHUMYJCEX-MAQXFPKWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.64, ALogP 6.4, HBA 4, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): COc1cccc(Nc2cc(C)c3ccccc3n2)c1
InChIKey: SWHMCCZQEXIIAF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): Cc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1
InChIKey: UIIIMVJCKKJPCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.52, ALogP 2.73, HBA 8, HBD 0, PSA 86.96, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2c(s1)CCCC2
InChIKey: USAGXIHLUBRHGN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.37, ALogP 3.04, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CN1CCC2(CC1)N=C(S)C(c1ccc(F)cc1)=N2
InChIKey: VAGKDDNUHCEWEH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.37, ALogP 2.38, HBA 3, HBD 1, PSA 27.96, QED 0.78
Compound (SMILES): CCOC(=O)Cn1c(S(=O)(=O)Cc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: AOSDZLRTDOMJRD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495, ALogP 5.41, HBA 6, HBD 0, PSA 78.26, QED 0.31
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)NC1=S
InChIKey: WBGCEFSMDLRXAN-DHDCSXOGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 402.86, ALogP 3.3, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=S(=O)(Cc1cc(-c2ccccc2Cl)no1)c1ccccc1
InChIKey: CJWPMHSLZGZEQC-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 333.8, ALogP 3.97, HBA 4, HBD 0, PSA 60.17, QED 0.72
Compound (SMILES): O=C(CSc1ccc(F)cc1)NCCSc1ccccc1
InChIKey: YWNPBMVEOXMMSG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.44, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)NCCCN(CC)CC)c1=O)CCCC2.Cl
InChIKey: JIRMMOBATYCZPA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.5, ALogP 2.3, HBA 5, HBD 2, PSA 74.57, QED 0.66
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1
InChIKey: ATVHUOIPNXHQRQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.94, ALogP 4.53, HBA 6, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: CEIDHFSEEGVCCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.33, ALogP 3.83, HBA 5, HBD 2, PSA 88.41, QED 0.61
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UUZQLOXXNOWWIC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.93, ALogP 4.09, HBA 6, HBD 0, PSA 106.82, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(NCc1ccco1)S2
InChIKey: IEFFIVYJOQAHEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.39, ALogP 2.01, HBA 7, HBD 1, PSA 97.97, QED 0.84
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1
InChIKey: VFDYUGURZMDABK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.55, ALogP 5.43, HBA 9, HBD 1, PSA 93.8, QED 0.29
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccc2)o1
InChIKey: ZHCLZYKTVLTSOC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.84, ALogP 4.08, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: UDWSFTXQSIJEAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.86, ALogP 3.97, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)o2)cc1
InChIKey: JKTOYRRIZGTMHN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.36, ALogP 3.2, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): CCOCCCn1c(NN)nc2ccccc2c1=O
InChIKey: OXCPMKWHHVJZSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.31, ALogP 1.11, HBA 6, HBD 2, PSA 82.17, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1
InChIKey: QZHNYZPOAYSBDR-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 313.36, ALogP 3.08, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): CCOc1c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc(Cl)c1Cl
InChIKey: FOHQZHZDYGDEOI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human HeLa cells assessed as reduction in TNFalpha induced IkappaBalpha phosphorylation at Ser32/36 residues by ELISA
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 409.38, ALogP 3.98, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccccc2N=C1CC
InChIKey: JSHVGDAOCSIQFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.32, ALogP 5.5, HBA 5, HBD 3, PSA 91.82, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1
InChIKey: RVXKFOYRNJKTKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.39, ALogP 3.88, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): N#CCSc1nnc2nc3c(c(O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIKey: SGNNNDDWYPXSEX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.47, ALogP 3.87, HBA 7, HBD 1, PSA 87.1, QED 0.68
Compound (SMILES): CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C)C2C1
InChIKey: MCYBHRADOGIMPJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 0.81, HBA 5, HBD 1, PSA 117.7, QED 0.7
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(O)c1
InChIKey: HPCHBDPPKKTGFV-FNORWQNLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.36, ALogP 2.82, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1
InChIKey: GXZOAZOEMKZYIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.35, ALogP 4.38, HBA 8, HBD 3, PSA 101.06, QED 0.4
Compound (SMILES): O=P1(Nc2ncccn2)COc2ccccc2OC1
InChIKey: LKALWFVKIDDOPJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.22, ALogP 2.55, HBA 5, HBD 1, PSA 73.34, QED 0.85
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: RRUQUIDUBNIDPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.46, ALogP 2.61, HBA 8, HBD 1, PSA 114.63, QED 0.6
Compound (SMILES): O=C(CCl)N(CCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIKey: RPFLJHUKWQKWPO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.71, ALogP 2.24, HBA 4, HBD 1, PSA 92.55, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)cc1
InChIKey: WJXCQZORJATLNT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.45, ALogP 4.85, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1cccs1
InChIKey: REQTZGNWVOJADT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.3, ALogP 1.53, HBA 4, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1S(=O)(=O)N(C)C
InChIKey: XFZNAKDREODRQE-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 486.64, ALogP 1.25, HBA 7, HBD 1, PSA 107.1, QED 0.63
Compound (SMILES): Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccco1)C(C#N)=C(N)O2
InChIKey: CUHQJIDVLOUJRZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 2.15, HBA 7, HBD 1, PSA 103.41, QED 0.91
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)c1
InChIKey: PEWAQZDJVNVKEB-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.58, ALogP 4.93, HBA 5, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PJPMLGHIPLKCKL-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: FZSMTMWLJIFRND-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 300.81, ALogP 5.31, HBA 3, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)c1C
InChIKey: PVIOEXXQNQDNEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.51, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCc1cc(-c2[nH]ncc2-c2nc3ccccc3n2C)c(O)cc1O
InChIKey: KGKHMIDZXHFCKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 86.96, QED 0.53
Compound (SMILES): CCSc1nnc(NC(=O)CSc2c(Cl)cccc2Cl)s1
InChIKey: RVVLUPOXMGPVRA-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 380.35, ALogP 4.69, HBA 6, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): Nc1c(-c2ccccc2)nc(Cl)nc1-c1ccccc1
InChIKey: SLOSQZWEGNDMAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.75, ALogP 4.05, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): CCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2C)cc1
InChIKey: CNOUHVBUCKBSLD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.51, ALogP 3.02, HBA 8, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): O=C(NC1=NCCS1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIKey: YENPLWYCKDTDHC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.69, ALogP 4.69, HBA 4, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): Cc1cc(SCn2nnc3ccccc3c2=O)nc2ccccc12
InChIKey: NKBJJDJJZRNMMO-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 334.4, ALogP 3.4, HBA 6, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): CC(=O)c1ccc([S+]([O-])c2ccccc2)cc1
InChIKey: CROHGGUWSDCQOC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.31, ALogP 3.06, HBA 2, HBD 0, PSA 40.13, QED 0.61
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)c1ccc(Cl)s1
InChIKey: RBTYYVCYANNZJT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.77, ALogP 3.23, HBA 6, HBD 0, PSA 65.49, QED 0.6
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCc1nc(O)c2ccccc2n1
InChIKey: RVOQUBTYEUEWRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 3.83, HBA 7, HBD 1, PSA 76.72, QED 0.51
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)N1CCOCC1
InChIKey: GBDRLYUORVMYDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.42, ALogP 0.9, HBA 8, HBD 1, PSA 93.89, QED 0.61
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1
InChIKey: CMGHRIMZAHPQFO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.77, ALogP 3.32, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CCCOc1ccccc1N=C(NC(=O)COc1ccc(OC)cc1)Nc1nc(C)cc(C)n1
InChIKey: PYKVRHLPVZGMEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.54, ALogP 4.19, HBA 7, HBD 2, PSA 106.96, QED 0.36
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC(C)C
InChIKey: YDYBMXFXAJOUSZ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.55, ALogP 3.82, HBA 8, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): Cl.OCc1cc(CO)c(O)c(CCc2ccccc2)n1
InChIKey: KCOOOYPLOZBEIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.3, ALogP 1.56, HBA 4, HBD 3, PSA 73.58, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3cccnc3)ccc2C#N)no1
InChIKey: LKTQVOUZZGGVKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.39, ALogP 3.04, HBA 7, HBD 1, PSA 104.7, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1
InChIKey: QOEOKUAZHXOIRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.44, ALogP 3.62, HBA 5, HBD 0, PSA 58.81, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)NCCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIKey: CXEKQTQIAMOFKG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9570 nM (pChEMBL 5.019000053405762)
Descriptors: MW 345.33, ALogP 2.8, HBA 4, HBD 2, PSA 101.34, QED 0.62
Compound (SMILES): CCN1/C(=C2\OC(=S)N(C)C2=O)C=Cc2ccccc21
InChIKey: MVZSPWRLLAHZIO-SEYXRHQNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.36, ALogP 2.52, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(Br)c1OC
InChIKey: PRJJDVDTYUCGMX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.29, ALogP 3.51, HBA 6, HBD 4, PSA 116.28, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1ccncc1
InChIKey: GFLDZUMQRCCTNG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.11, ALogP 3.24, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1
InChIKey: XWFHNGQRBFOHTN-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 279.34, ALogP 3.44, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)CC2C)c1
InChIKey: UUVVCENGJWLYTE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.65, ALogP 3.68, HBA 5, HBD 0, PSA 73.82, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1
InChIKey: VQVZNVBNXBWZLT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 435.42, ALogP 1.77, HBA 8, HBD 2, PSA 123.8, QED 0.48
Compound (SMILES): CCCCOc1ccc(C(=O)NCc2ccco2)cc1
InChIKey: UROFLSCZXCYRQT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 3.39, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): Cc1cc(C)n(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1
InChIKey: LWIPZUCGWLUWQO-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 338.19, ALogP 3.31, HBA 4, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): FC(F)c1nc2ccccc2[nH]1
InChIKey: PURNIHSRWGYONZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 168.15, ALogP 2.5, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCC(C)C)c1C
InChIKey: NXTJTUVFSVXTIB-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.48, ALogP 2.61, HBA 6, HBD 2, PSA 113.22, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccccc3F)n2N)c(C)c1
InChIKey: LKGWXYDLAYUKTN-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 414.47, ALogP 2.86, HBA 7, HBD 3, PSA 114.93, QED 0.44
Compound (SMILES): COc1cccc(OCC(=O)NC2CCCCC2)c1
InChIKey: WXPXDMIUSHAXBK-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.34, ALogP 2.52, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIKey: MIZMREZKPGRFEP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.34, ALogP 2.17, HBA 5, HBD 1, PSA 77.1, QED 0.93
Compound (SMILES): CC(C)CCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1
InChIKey: CTUARXDNOORRAW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.3, ALogP 3.17, HBA 4, HBD 1, PSA 66.04, QED 0.93
Compound (SMILES): COc1cccc(Nc2nnc(SCC(=O)N3CC(C)OC(C)C3)s2)c1
InChIKey: SCFMMLAMUJUTDB-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 394.52, ALogP 3.02, HBA 8, HBD 1, PSA 76.58, QED 0.75
Compound (SMILES): COC(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: HDQAMVZBOCOVKU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.7, ALogP 1.83, HBA 5, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)cc1
InChIKey: VDYWZWHANFYWOC-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 436.53, ALogP 3.84, HBA 4, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(C)c1ccccc12
InChIKey: BUJTWSCEMZNHOD-QFIPXVFZSA-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 404.38, ALogP 1.79, HBA 7, HBD 1, PSA 112.07, QED 0.49
Compound (SMILES): COC(=O)C1=C(COc2ccc(C=O)cc2OC)NC(=O)NC1c1cc(C)ccc1C
InChIKey: JHDYRECMUOTJIX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.45, ALogP 2.98, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: JROFCZWLFUHOTP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.52, ALogP 1.52, HBA 9, HBD 0, PSA 114.43, QED 0.56
Compound (SMILES): CC(C)n1c(O)c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O.N
InChIKey: XQOWNJDGAZQTAD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.87, ALogP 2.19, HBA 8, HBD 3, PSA 139.18, QED 0.43
Compound (SMILES): CC(NCc1ccc(OCc2ccc(Cl)cc2)cc1)C(O)c1ccccc1.Cl
InChIKey: BPLHDLMOVXCIIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.9, ALogP 5.13, HBA 3, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): CCN1CCC(CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)C1
InChIKey: ZRGMBGUBVCLYCQ-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 424.98, ALogP 4.63, HBA 5, HBD 1, PSA 42.32, QED 0.57
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1F
InChIKey: HRGQMQVNCIJPFD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.36, ALogP 3.93, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(C)c(C)c1)c(=O)n2CC(=O)NCC1CCCO1
InChIKey: AMJJNCXVWYTEAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 526.66, ALogP 2.92, HBA 8, HBD 1, PSA 102.64, QED 0.49
Compound (SMILES): CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
InChIKey: IMYAUPGHULTHRI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.41, ALogP 3.09, HBA 7, HBD 1, PSA 85.31, QED 0.56
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2ccccc2)cc1
InChIKey: LAHSABGTQPEPKL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.47, ALogP 4.49, HBA 2, HBD 2, PSA 24.39, QED 0.28
Compound (SMILES): CC(=O)c1cccc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: JYOUYSCZLGYQOI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.42, ALogP 5.07, HBA 2, HBD 2, PSA 41.46, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCCOc1ccc(Cl)cc1Cl)CC2
InChIKey: MVQLJTCSSYBLLV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 424.32, ALogP 4.75, HBA 4, HBD 0, PSA 48, QED 0.6
Compound (SMILES): Nc1ccccc1SCc1cn2cccnc2n1
InChIKey: GCCNLACCKVPIIY-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 256.33, ALogP 2.6, HBA 5, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)N(Cc3ccccc3C)c3ccccc3S2(=O)=O)cc1
InChIKey: LLONCFDABAUIKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 4.64, HBA 3, HBD 0, PSA 57.69, QED 0.65