lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2cc(Cl)ccc2s1
InChIKey: NMQGXUQMLUKTNT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.99, ALogP 4.7, HBA 5, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccccc2Cl)cc1
InChIKey: DDDNXALCLHMEOO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.38, ALogP 5.11, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2ccc(CC(=O)O)cc2)cc1C
InChIKey: GASIILWNXXHAPH-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 349.41, ALogP 2.74, HBA 4, HBD 2, PSA 92.7, QED 0.84
Compound (SMILES): CCC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: HOXPSVKWIOYNPW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.3, ALogP 2.6, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: KMURKLYFYYTTJZ-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 381.44, ALogP 2.56, HBA 9, HBD 1, PSA 99.64, QED 0.46
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIKey: AKUYENPHONJFMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.35, ALogP 4.21, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: XGNKVLGEHOQVPX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.94, ALogP 4.01, HBA 10, HBD 0, PSA 100.86, QED 0.31
Compound (SMILES): N#CCc1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: WNOYVVGSHNVEQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.3, ALogP 2.98, HBA 5, HBD 0, PSA 66.89, QED 0.67
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: QTMHYJVDCDJKJS-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 372.83, ALogP 3.82, HBA 4, HBD 1, PSA 76.13, QED 0.75
Compound (SMILES): COc1cccc(CNC2CCCc3ccccc32)c1OC
InChIKey: BVXPLFANJOANFL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.4, ALogP 3.87, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCn1c(S)nnc1-c1cccc(Cl)c1
InChIKey: UDTJJANDABWLAI-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 239.73, ALogP 2.91, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCCCC2)cc1
InChIKey: ITKVUKBLNIRQCS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.46, ALogP 2.21, HBA 4, HBD 2, PSA 109.57, QED 0.84
Compound (SMILES): COCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
InChIKey: ATIYAIAVTRRTIG-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 397.44, ALogP 0.68, HBA 8, HBD 2, PSA 110.71, QED 0.59
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccs1
InChIKey: KJZKBSOEYAJTRZ-YRNVUSSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.33, ALogP 2.14, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCC(C)(C)c1ccc(OCCN2C(=O)NC(C)(C)C2=O)cc1
InChIKey: DHKOTUKUEXKCOO-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 318.42, ALogP 3.08, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)c(OCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: VECQKJYWXFSGIZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.47, ALogP 1.89, HBA 8, HBD 1, PSA 83.08, QED 0.66
Compound (SMILES): CC(=O)OCCOc1nc(N(C)C)nc(N(C)C)n1
InChIKey: ZKAITIHSJWVRFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP -0.05, HBA 8, HBD 0, PSA 80.68, QED 0.52
Compound (SMILES): CC(C)(C)SCCNC(=O)/C=C/c1ccccc1
InChIKey: URPRHMLQLSWUFZ-MDZDMXLPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.41, ALogP 3.35, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccccc2)cc1
InChIKey: NXDGVCLNSIAUGJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.45, ALogP 3.34, HBA 5, HBD 1, PSA 73.56, QED 0.89
Compound (SMILES): COc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1
InChIKey: WXYGNQDOXSRZGA-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 302.35, ALogP 3.37, HBA 4, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21
InChIKey: GTPCFQAKZDXKJI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.91, ALogP 4.63, HBA 5, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2ccc(C)c(C)c2)cc1C
InChIKey: ALLMJLPXYLHGGR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.58, ALogP 3.94, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): CC1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21
InChIKey: KDDHBJICVBONAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.43, ALogP 3.6, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O
InChIKey: BPCLWVKMOXYHCS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 406.51, ALogP 1.16, HBA 7, HBD 2, PSA 88.59, QED 0.51
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ODVGCCHJPXJUAO-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.5, ALogP 1.67, HBA 6, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1
InChIKey: LJOGEPLNFCJNSP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.4, ALogP -0.76, HBA 9, HBD 0, PSA 108.43, QED 0.65
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1
InChIKey: MVZLFWLHAJHHKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.37, ALogP 2.47, HBA 5, HBD 3, PSA 104.31, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1
InChIKey: RICXAQYZWUQNTG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.89, ALogP 4.6, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1
InChIKey: UVXKPJSMQZNKAT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.63, ALogP 4.8, HBA 8, HBD 1, PSA 93.95, QED 0.27
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccc(Cl)cc1
InChIKey: JGGSFHRBEJZSPA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 343.74, ALogP 3.68, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1OC(=O)N(C)C
InChIKey: AAHUMVOTCJGEFN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 3.02, HBA 5, HBD 0, PSA 80.75, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc(OC)c1
InChIKey: KWVMFGAGUJTQPM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.32, ALogP 5.33, HBA 5, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: FGIYNSOZTOFNTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.46, ALogP 3.89, HBA 6, HBD 0, PSA 54.9, QED 0.6
Compound (SMILES): COc1cc(C(=O)OCC2CC(c3ccccc3)=NO2)cc(OC)c1OC
InChIKey: RGIKVTGMOHMRRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.39, ALogP 3.06, HBA 7, HBD 0, PSA 75.58, QED 0.7
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIKey: IJDMHUXFJXAQET-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.48, ALogP 2.84, HBA 3, HBD 2, PSA 78.09, QED 0.63
Compound (SMILES): COCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2
InChIKey: BUKHFUOHLBEJHO-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 337.42, ALogP 2.4, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): O=C(c1ccccc1)c1cnc2cc3c(cc2c1O)OCCO3
InChIKey: RVOGXPMYBQNDJU-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 307.31, ALogP 2.94, HBA 5, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: RLTMYOKVZYASSX-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 463.81, ALogP 4.2, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)c1cc2ccccc2oc1=O
InChIKey: LRHVNEJHGBUAHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 3.69, HBA 3, HBD 0, PSA 50.52, QED 0.64
Compound (SMILES): Oc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)c(O)c1
InChIKey: PKTSAONXDMWKDC-ACCUITESSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.4, ALogP 4.22, HBA 6, HBD 3, PSA 91.4, QED 0.5
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: WWOJYNSSQAOPOK-PLRMZIDKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.9, ALogP 3.2, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): S=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIKey: GUUHSHAWOOMFMF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.31, ALogP 6.16, HBA 3, HBD 0, PSA 0, QED 0.48
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Br)cn1
InChIKey: MOFCVMRLHZQRPA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.19, ALogP 2.92, HBA 3, HBD 2, PSA 50.09, QED 0.85
Compound (SMILES): O=C(C[n+]1cccc(O)c1)Nc1ccc(Br)cc1.O=S(=O)([O-])c1ccc2ccccc2c1
InChIKey: NEECGVAIJBKDHF-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 308.16, ALogP 2.08, HBA 2, HBD 2, PSA 53.21, QED 0.85
Compound (SMILES): O=C(CN1C(=O)CSC1=O)N1CCCCC1
InChIKey: FAPCQKBGMRULLW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.3, ALogP 0.69, HBA 4, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): Cc1ccc(CC(=O)Nc2cccc(C)n2)cc1
InChIKey: NNEZNNTWTRUGQP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 240.31, ALogP 2.88, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): c1ccc2c[n+](Cc3ccnc4ccccc34)ccc2c1
InChIKey: LQYIGOGIVWBFNA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 271.34, ALogP 3.72, HBA 1, HBD 0, PSA 16.77, QED 0.51
Compound (SMILES): CC1CN(C(=O)Nc2ccc(C(=O)NCc3cccc(F)c3)cc2)c2ccccc2S1
InChIKey: OZZOKYVIRLNXMI-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 435.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12
InChIKey: RJVTWANGWOBKQF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.42, ALogP 4.02, HBA 5, HBD 1, PSA 62.91, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+]
InChIKey: WXUQBKOBXREBBX-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 300.34, ALogP 2.01, HBA 5, HBD 2, PSA 97.97, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCC(Cc2ccccc2)CC1
InChIKey: ZCUXHGFMXYMIKX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.36, ALogP 4.15, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccco1
InChIKey: PJRURXNAXYYXBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.29, ALogP 3.25, HBA 5, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4cc(OC)c(OC)c(OC)c4)nc3oc2c1
InChIKey: KNPDCXKEDIAERX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.47, ALogP 3.85, HBA 10, HBD 0, PSA 115.16, QED 0.31
Compound (SMILES): OCCN1CC(O)C(O)C(O)C1CO
InChIKey: IBAQFPQHRJAVAV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccccc4Cl)cc23)cn1
InChIKey: JGTHNIVRFFDTOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.84, ALogP 4.66, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIKey: JFARQGUVSFMWLF-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 355.46, ALogP 3.42, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)n1
InChIKey: QZGACSXYLOOBCK-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 316.39, ALogP 1.98, HBA 6, HBD 3, PSA 101.13, QED 0.59
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2OC)n(C)c2ccccc21.[Cl-]
InChIKey: DDSSIUPXUZSXDB-UHFFFAOYSA-M
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 467.63, ALogP 5.74, HBA 5, HBD 0, PSA 53.57, QED 0.16
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccn2C)C1
InChIKey: MDNDDGAMPQNOTB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.42, ALogP 3.19, HBA 5, HBD 0, PSA 57.53, QED 0.78
Compound (SMILES): CCN(CC)NC(=O)Nc1ccccc1
InChIKey: ADOCDMSSTUOPFA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 207.28, ALogP 2.06, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N1CCN(C)CC1.Cl
InChIKey: UJCXURQHEBCNJW-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 368.26, ALogP 3.47, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CC(=O)c1cccc(NC(=O)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)c1
InChIKey: ZWGGPQLPYBGEBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.45, ALogP 3.08, HBA 4, HBD 4, PSA 116.4, QED 0.44
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(=O)NCC(c1cccnc1)N1CCc2ccccc21
InChIKey: MIMPCXYJQSQTNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.93, ALogP 3.9, HBA 4, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl
InChIKey: PXBGAENZBXUROI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.48, ALogP 3.63, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CCCP(=O)(CCC)CCP(=O)(c1ccccc1)c1ccccc1
InChIKey: AROYHYSWKSDGGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.39, ALogP 5.18, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)c1nc3ccccc3nc1n2C
InChIKey: CMCFXZHCNYNTKD-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 247.3, ALogP 3.58, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1
InChIKey: DCWNATQAIZDVFI-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 478, ALogP 3.26, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): CC1(C)CC(NCc2ccncc2)CC(C)(C)N1
InChIKey: YTCVAFLCWSUARN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.39, ALogP 2.48, HBA 3, HBD 2, PSA 36.95, QED 0.86
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1F
InChIKey: NRKLVEKYHAFQSP-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54684 nM (pChEMBL 4.26200008392334)
Descriptors: MW 449.5, ALogP 1.94, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): Cc1c(Cc2ccccc2)c(NCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: HOXGTTHVPODHMK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.46, ALogP 4.05, HBA 5, HBD 2, PSA 73.35, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2O)cc1
InChIKey: MNWDKLXCGZPSOW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.38, ALogP 1.35, HBA 5, HBD 4, PSA 99.69, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(C)on2)c([N+](=O)[O-])n1
InChIKey: BCZQZGZVKHUFDK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.25, ALogP 1.61, HBA 7, HBD 1, PSA 120.39, QED 0.66
Compound (SMILES): COCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12
InChIKey: WRSQIRIVDUCJEN-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 393.49, ALogP 3.43, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: ZWIFTROOHFHVDI-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.5, ALogP 3.43, HBA 4, HBD 1, PSA 38.82, QED 0.79
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCC(C)C)c(O)c3c2)c1
InChIKey: SJAFBJKSOYEVCL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.53, ALogP 3.53, HBA 6, HBD 3, PSA 117.62, QED 0.49
Compound (SMILES): CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: CONQKDLOUFLYOH-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 446.57, ALogP 3.09, HBA 5, HBD 0, PSA 76.15, QED 0.55
Compound (SMILES): COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2
InChIKey: QKTFIWUHGFCLHF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.49, ALogP 5.57, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): COc1cc2[nH]c(=S)n(CC3CCCO3)c(=O)c2cc1OC
InChIKey: MWJZBNXOLWKWSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 2.26, HBA 6, HBD 1, PSA 65.48, QED 0.87
Compound (SMILES): O=C1NC(c2cccc(Cl)c2)Nc2ccccc21
InChIKey: CHTHIDWUTAJPBR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.71, ALogP 3.19, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(C(Sc1ccccc1)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: VQVKSFQLRPTEDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.54, ALogP 4.87, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: CJYGUWATCFOZNN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.42, ALogP 3, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CC(C)C1Cc2nc(O)c(C#N)cc2CO1
InChIKey: GVUFLWNXLIHNNK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 218.26, ALogP 1.76, HBA 4, HBD 1, PSA 66.14, QED 0.78
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3ccccc3F)c(=O)n12
InChIKey: HGPCUYYSZOWBJA-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 303.32, ALogP 2.46, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): COC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: MKLPGAGSNQJWDX-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 376.41, ALogP 0.88, HBA 8, HBD 0, PSA 116.05, QED 0.31
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: ILNJPDOMRDGGOM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.4, ALogP 2.9, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): Cc1cc(Br)c2[nH]c3c(c2c1)CCCC3=O
InChIKey: RSSWDLORGLOJNQ-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 278.15, ALogP 3.76, HBA 1, HBD 1, PSA 32.86, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(N(C)C(=O)C3CCCO3)s2)cc1
InChIKey: WUYXSPRWGVRQLU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 2.36, HBA 6, HBD 0, PSA 64.55, QED 0.87
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)Nc3cccnc3)c2)n1
InChIKey: DNDXLTGZQWNZNF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.3, ALogP 2.22, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)NC(N=C(S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIKey: VFIFYUWFVUZDJX-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 495.84, ALogP 3.47, HBA 4, HBD 4, PSA 113.65, QED 0.22
Compound (SMILES): CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: RFBPBRWPSOSLOB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.9, ALogP 3.48, HBA 6, HBD 2, PSA 102.32, QED 0.55
Compound (SMILES): Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: SFOMBJIIZPCRJH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 269.26, ALogP 0.04, HBA 7, HBD 0, PSA 82.67, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnccn1
InChIKey: WBWWSWMRKDXLHF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.69, ALogP 2.06, HBA 3, HBD 1, PSA 54.88, QED 0.9