lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccccc3C)cc2c1
InChIKey: JPDUGGADVYIFGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(Cl)c2)c1C
InChIKey: GMANMWPUMYCRML-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.78, ALogP 3.42, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): CS(=O)(=O)Oc1ccccc1/C=C1/N=C(c2ccc(F)cc2)OC1=O
InChIKey: BEGMAJQQZDAWNZ-GXDHUFHOSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 361.35, ALogP 2.51, HBA 6, HBD 0, PSA 82.03, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1
InChIKey: CSFPHVYJLJNMSS-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 452.58, ALogP 0.63, HBA 6, HBD 0, PSA 82.63, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)OC2c2ccc(Cl)cc2)cc1
InChIKey: UPRUOKFAVULMIL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.75, ALogP 3.94, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1
InChIKey: QXCCHJXFTBHROS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.36, ALogP 2.28, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21
InChIKey: DWLZWPXFRMKZOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.31, ALogP 3.01, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIKey: MKZKIBNYBNTYFV-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 357.44, ALogP 1.97, HBA 5, HBD 0, PSA 62.21, QED 0.82
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: NTMYYZOJMXZRAA-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 447.44, ALogP 3.23, HBA 6, HBD 1, PSA 101.74, QED 0.76
Compound (SMILES): CCn1c(S)nnc1CSc1nc2ccccc2s1
InChIKey: PLNMBESTBNRYQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.46, ALogP 3.49, HBA 7, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): CCOC(=O)Cc1c(Sc2ccccc2)c2cc(C)ccc2n1C
InChIKey: MXYLLFICHDNHPJ-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 339.46, ALogP 4.74, HBA 4, HBD 0, PSA 31.23, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)s1
InChIKey: VAPWRUCQACPAMJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 451.58, ALogP 3.73, HBA 9, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(O)c(OC)c2)CC1
InChIKey: VCTKYXNZQRUTMV-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 293.36, ALogP 2.18, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2[nH]cnc2c1
InChIKey: FVAXWTQYEQQASM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.76, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CCCCN(Cc1ccco1)S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: DYFYRCDYBTYEAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 3.49, HBA 7, HBD 1, PSA 96.53, QED 0.63
Compound (SMILES): CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccc(O)cc1
InChIKey: RITVSMBRIJDLQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.37, ALogP 3.54, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)NC2CCCCC2)cc1
InChIKey: ATRNSPVOGOKYFJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.46, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccccn2)c2ccccc21
InChIKey: RMOXRZZJDRBAOF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.45, ALogP 2.82, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)c1
InChIKey: LARFSQLRRJKLFU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.41, ALogP 5.03, HBA 6, HBD 0, PSA 86.22, QED 0.32
Compound (SMILES): CCCOc1ccc(C(=O)CCN2CCN(C(=O)OCC)CC2)cc1.Cl
InChIKey: MLAGISNHRSIMML-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.44, ALogP 2.82, HBA 5, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc(C)cc1Cl
InChIKey: QBCZZBAFNHRYEB-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 303.79, ALogP 4.23, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1cc(C)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: ZIPRQFAAHFNVBR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.38, ALogP 3.04, HBA 4, HBD 0, PSA 43.16, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)cc1
InChIKey: GWMXFXNREOBYPR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 396.49, ALogP 2.42, HBA 6, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): COc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1
InChIKey: PKOFHBWQZRTNHG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 3.52, HBA 5, HBD 1, PSA 77.25, QED 0.83
Compound (SMILES): COc1cc(-c2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc(OC)c1OC
InChIKey: PQJMYPXELHZFLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.43, ALogP 2.4, HBA 8, HBD 1, PSA 105.67, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(O)cc3)on2)sc(C(C)=O)c1C
InChIKey: GAIRBTBNHGKMEC-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 414.44, ALogP 4.05, HBA 8, HBD 2, PSA 118.73, QED 0.46
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ccc[nH]c-3n2)cc1
InChIKey: GWJHQYSDQMMZRN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.43, ALogP 3.21, HBA 6, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1C
InChIKey: ORODPPNEKOYZBQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 522.63, ALogP 4.15, HBA 7, HBD 2, PSA 126.82, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC2CCCC(C)C2)C(c2ccccc2)NC(=O)N1
InChIKey: AGQLELOQKYYAPY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.41, ALogP 3.44, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccccc1F
InChIKey: LEYDXOSRAJMELO-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 368.62, ALogP 4.36, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): Cc1ccc(Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: GJVQICAYTNRHPR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.49, ALogP 2.45, HBA 7, HBD 1, PSA 73.85, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1C
InChIKey: YKBKCCZPMAVEKP-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 339.46, ALogP 1, HBA 4, HBD 0, PSA 53.09, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(N2Cc3cc(C)c(C)cc3C2)cc1O
InChIKey: BMRRGVTXPDSLRJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.38, ALogP 3.71, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C(c1cccnc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: NHYVZGHHKZDSMW-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 337.43, ALogP 1.29, HBA 5, HBD 0, PSA 70.58, QED 0.85
Compound (SMILES): O=C1CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1
InChIKey: LAWQPMDPTDMMJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.93, ALogP 2.83, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC(C)C(=O)Nc1ncc2c(n1)CC(c1cccs1)CC2=O
InChIKey: YPMWIVBLLPUGOQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 315.4, ALogP 3.05, HBA 5, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCCC2)ccc1OC(F)F
InChIKey: VQWUEWPLWBAJBO-CSKARUKUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.42, ALogP 3.01, HBA 6, HBD 2, PSA 102.96, QED 0.49
Compound (SMILES): C/C(Cl)=C/CC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O
InChIKey: MWKIGRYRMGKMHO-YWEYNIOJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.74, ALogP 0.49, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1
InChIKey: QARNENQDIHRPLH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 2.67, HBA 4, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIKey: NRJVWPAWZILQDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.53, ALogP 3.94, HBA 6, HBD 2, PSA 110.28, QED 0.55
Compound (SMILES): CCCc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N
InChIKey: OCDMGUHTSHEJDJ-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 301.35, ALogP 3.5, HBA 5, HBD 0, PSA 58.91, QED 0.58
Compound (SMILES): Cc1ccc(C)c(OCCCNC2CCCC2)c1C.O=C(O)C(=O)O
InChIKey: WMZCHXREPIVTSV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.41, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cc1ccc(CN(Cc2cc3cc(C)ccc3nc2O)C(=O)N2CCOCC2)cc1
InChIKey: CXXAAOJUESJZIC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.5, ALogP 4.01, HBA 4, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1Cl)/C(=C\c1cccnc1)NC(=O)c1ccccc1
InChIKey: QPZRLLDYQHPDIZ-DEDYPNTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.86, ALogP 3.82, HBA 3, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: AZZCLQRJWLKGDA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.21, ALogP 2.24, HBA 4, HBD 1, PSA 67.49, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4nc(C)cs4)nc3)nc2c1
InChIKey: VCCOMOCJKDPJCU-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 395.51, ALogP 4.43, HBA 6, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CCN1C(=O)/C(=C\N2CCCc3ccccc32)SC1=S
InChIKey: XSXQLKSEPVVSQV-JLHYYAGUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.44, ALogP 3.16, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)NCc1ccccn1
InChIKey: XQHDBCNPQXNCME-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 299.36, ALogP 1.77, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CCOC(=O)c1nc(N2CCN(C(=O)OCC)CC2)c2c3c(sc2n1)CCCC3
InChIKey: KGOIAUHUEDOSHZ-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 418.52, ALogP 3.03, HBA 8, HBD 0, PSA 84.86, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccnc1
InChIKey: ANCFVCZODLOHLM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.44, ALogP 5.27, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): COc1ccc2nc3c(O)n(Cc4ccco4)cnc-3c2c1
InChIKey: IWPLUNMKXIYMTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.3, ALogP 2.89, HBA 6, HBD 1, PSA 73.31, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)Cc1c(F)cccc1Cl
InChIKey: LQIFSQXALBQJQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.26, ALogP 3.32, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): Cc1cc(C)n(CCOc2ccc(Cl)cc2Cl)n1
InChIKey: KWRADACCGARVNI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.17, ALogP 3.89, HBA 3, HBD 0, PSA 27.05, QED 0.85
Compound (SMILES): CCCCSc1nnc(-c2ccc(NC(C)=O)cc2)n1C
InChIKey: NCNJIZKIRPEVEH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 3.33, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CSc1cn2c([n+]1C)CCC2.[I-]
InChIKey: TVSOECVKLFFFDP-UHFFFAOYSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 169.27, ALogP 0.98, HBA 2, HBD 0, PSA 8.81, QED 0.45
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2c1CCCC2)NC1CCCC1
InChIKey: FKTVRWOFIFGOFR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.48, ALogP 2.69, HBA 6, HBD 1, PSA 72.7, QED 0.83
Compound (SMILES): CC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: KBPHASNISTVRRC-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 321.36, ALogP 1.1, HBA 8, HBD 1, PSA 91.16, QED 0.84
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1
InChIKey: HGRHXNRVXGLWLA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CCN(C(=O)CSc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)c1cccc(C)c1
InChIKey: BJRBZLITKPMPRC-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 451.5, ALogP 4.66, HBA 7, HBD 0, PSA 102.64, QED 0.16
Compound (SMILES): CCN(CC)CCOc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIKey: KBWKBBCMGOAGKF-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 335.45, ALogP 4.33, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2CCC(C)CC2)c1[N+](=O)[O-]
InChIKey: OUCUQQUSZXTVHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 1.98, HBA 5, HBD 1, PSA 92.13, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)CNCc2cccs2)cc1.O=C(O)C(=O)O
InChIKey: DOSJZHOCHVMTST-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.37, ALogP 2.68, HBA 4, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): C=CCNc1nc(C)c(CNc2c(C)cc(C)cc2C)nc1C#N
InChIKey: AANRDBZIXJEKER-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.43, ALogP 3.79, HBA 5, HBD 2, PSA 73.63, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(C)CC1
InChIKey: VQDGHIKGALPXPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 2.29, HBA 9, HBD 1, PSA 96.62, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)Nn1cnnc1
InChIKey: UPZZRCIUONLQER-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 267.75, ALogP 2.4, HBA 4, HBD 2, PSA 55.1, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1
InChIKey: QICNRJNYUUUNGV-ZDUSSCGKSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 278.35, ALogP 2.92, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(N2CCCC2)cc1
InChIKey: ATKVNSUOTPRKKI-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 204.27, ALogP 2.25, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)/C(=C1\CCCN1)[N+](=O)[O-]
InChIKey: XRGZYCMBILTHMI-KHPPLWFESA-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 281.7, ALogP 2.15, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): CCC1SC(CC)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O
InChIKey: MSDLDRZUHBRPKG-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 352.43, ALogP 2.1, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: ZTJMBAUUSGXQHO-HYFFOGBASA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.51, ALogP 4.38, HBA 6, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1
InChIKey: SCKMXVKWUJTMKA-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 466.56, ALogP 3.05, HBA 6, HBD 2, PSA 100.1, QED 0.65
Compound (SMILES): O=C(c1ccc(F)cc1)N(c1ccccn1)C1CCCCC1
InChIKey: UEQQLASZGCVEPL-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 298.36, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CC1CN(C(=O)COc2ncnc3ccccc23)CC(C)O1
InChIKey: DUNLBNKKNFNJBO-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.35, ALogP 1.64, HBA 5, HBD 0, PSA 64.55, QED 0.86
Compound (SMILES): O=C(COc1ccccc1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: OIFSUHOLRQFWFK-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 330.41, ALogP 2.11, HBA 4, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): COc1ccc2c(c1)SC1=NCCS(=O)(=O)N12
InChIKey: FUXSFVMABUXHAY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.33, ALogP 1.31, HBA 5, HBD 0, PSA 58.97, QED 0.77
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCN1CCOCC1
InChIKey: BTFPENXWISJEON-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 435.5, ALogP 1.17, HBA 10, HBD 0, PSA 99.96, QED 0.34
Compound (SMILES): O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
InChIKey: DEXPSLKLBGYAIY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.51, ALogP 2.4, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): COc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)Nc2ccc(C)cc2)cc1
InChIKey: AAMWVURKZMHDHP-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 412.52, ALogP 2.53, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNC(=O)N2CCOCC2)cc1
InChIKey: GVNKODWYUMWUIP-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 341.43, ALogP 0.71, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): O=P(O)(CN1CCCCCC1)CN1CCCCCC1
InChIKey: DNLLHMWOFVFBRZ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.37, ALogP 2.92, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): O=C(c1ccco1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: QZNOGWXLGHKSCQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.48, ALogP 3.21, HBA 5, HBD 1, PSA 61.85, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: RVYLXHNPDNGNAS-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 385.45, ALogP 3.65, HBA 5, HBD 2, PSA 101.3, QED 0.7
Compound (SMILES): CN(C)CCCN(C(=O)c1ccco1)c1nc2ccc(F)cc2s1.Cl
InChIKey: FQVYTFIXKXTAOK-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 347.42, ALogP 3.63, HBA 5, HBD 0, PSA 49.58, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)sc2c1
InChIKey: OMFYQJYSZOYJOC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.58, ALogP 4.78, HBA 9, HBD 1, PSA 99.25, QED 0.25
Compound (SMILES): CCCCN(CC)CCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2
InChIKey: JBCHTYJRWIJAQD-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 455.6, ALogP 3.02, HBA 6, HBD 1, PSA 83.61, QED 0.6
Compound (SMILES): Cn1c(S)nnc1-c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1
InChIKey: FKNFGKCLAVRRTN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.43, ALogP 5.07, HBA 6, HBD 1, PSA 43.6, QED 0.48
Compound (SMILES): COc1cccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12.Cl
InChIKey: KJXHKRHIFNEKCK-RRABGKBLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.53, ALogP 3.97, HBA 6, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): Cc1ccccc1CS(=O)(=O)CC1(O)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: XYBQRJITLPAKCZ-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 455.5, ALogP 3.6, HBA 4, HBD 1, PSA 74.68, QED 0.75