lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CCc1ccco1)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIKey: GLQULLFLRZGZKX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.39, ALogP 2.87, HBA 6, HBD 1, PSA 90.27, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIKey: GACBVWMTKFVVSB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 5, HBA 4, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)cc1C(F)(F)F
InChIKey: NSCVXRBBBLTANC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 440.92, ALogP 3.67, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CCN(CC)C(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: UDRLOIWJHGWHNP-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 274.32, ALogP 2.06, HBA 4, HBD 2, PSA 73.66, QED 0.89
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: KLCWTYHUSVJNFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 521.55, ALogP 1.69, HBA 8, HBD 2, PSA 147.66, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CNc2nc(S)nc3ccccc23)cc1
InChIKey: QYPRNZVSERGTPY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.53, ALogP 4.59, HBA 5, HBD 3, PSA 66.91, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZCPHAJYJJHVMND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.19, ALogP 2.06, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN(C)C1CCCCC1
InChIKey: NXIJSMJOXVJASK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.87, ALogP 3.81, HBA 4, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1nsc(Cl)c1Cl)NC1CCCCC1
InChIKey: DRRFQVBKCGWTFZ-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 416.33, ALogP 4.13, HBA 5, HBD 1, PSA 75.44, QED 0.77
Compound (SMILES): CCCc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: PLUNGGGNBHKYSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.47, ALogP 3.06, HBA 6, HBD 1, PSA 65.59, QED 0.73
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2)C(C(C)=O)=C(C)N1
InChIKey: GYFCYDCZAGQMGY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.45, ALogP 3.27, HBA 6, HBD 1, PSA 79.19, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccco1
InChIKey: BFRIHGBQKRUYGQ-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 491.61, ALogP 4.86, HBA 7, HBD 2, PSA 104.36, QED 0.51
Compound (SMILES): Cc1cc(Cl)ccc1NNC(=O)CCc1ccccc1
InChIKey: GXCXLBVGYMXYKA-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 288.78, ALogP 3.72, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(C(=O)N(C)Cc3cccc(OC)c3OC)c3ccccc3n2)cc1OC
InChIKey: PFPMKZSAMIEXJE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.54, ALogP 5.21, HBA 6, HBD 0, PSA 70.12, QED 0.35
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C
InChIKey: WWWPXNPZBRMKOR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.46, ALogP 2.55, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O
InChIKey: KFDUPLRFPWBXCB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 332.38, ALogP 2.89, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): Cn1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1
InChIKey: OYQQLKFEWLFMGJ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.86, ALogP 2.89, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CCc1ccc(OCC(=O)NC(=S)Nc2cccc(CO)c2)c(Br)c1
InChIKey: KRLGCBSRYIXFIP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.33, ALogP 3.4, HBA 4, HBD 3, PSA 70.59, QED 0.62
Compound (SMILES): CCN(CCNC(=O)C1=C(C)C(=O)OC12CCC(C)CC2)c1ccccc1
InChIKey: BPLQLVDTVIYKRX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 370.49, ALogP 3.45, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cc1cc(OCCCCNC(C)C)cc(C(C)C)c1.O=C(O)C(=O)O
InChIKey: RPKSMGJBBFMRDP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.42, ALogP 4.28, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)Oc2ccccc2C)cc1
InChIKey: HPDZAERUTAMUFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.3, ALogP 3.15, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCc2ccccc2)cc1
InChIKey: HXOBYALENINJQU-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 416.55, ALogP 5.49, HBA 6, HBD 1, PSA 51.97, QED 0.39
Compound (SMILES): O=C(NNc1nccc(C(F)(F)F)n1)Nc1cccc(Cl)c1
InChIKey: FNMWNPWNORJRBW-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.69, ALogP 3.3, HBA 4, HBD 3, PSA 78.94, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3nnc(C)c-3c2N)cc1Cl
InChIKey: STWNJYDXTZXRJE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.03, ALogP 4.72, HBA 7, HBD 2, PSA 98.72, QED 0.29
Compound (SMILES): CCCCN(C)CCC(=O)Nc1ccc(C)cc1.Cl
InChIKey: LWHQPNCQCKTYTF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.37, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/NC3CCS(=O)(=O)C3)c3ccccc3C2=O)c(C)c1
InChIKey: XKYYKOAUEIWSIN-XDHOZWIPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 410.5, ALogP 2.61, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(S)=N1
InChIKey: VPZSLFFCHYIEJM-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 343.48, ALogP 3.9, HBA 4, HBD 3, PSA 53.49, QED 0.74
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OC)C1c1cccc(OC)c1
InChIKey: UEBDQFADFHLIGO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.49, ALogP 4.38, HBA 6, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1
InChIKey: WMJZITXAXMNGCH-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 249.32, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCCCCC1
InChIKey: AUQSHKUNFZCVLH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.66, ALogP 2.55, HBA 5, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): CCCc1cc(NCCCn2ccnc2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: DGRPYNIHNJXTIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.49, ALogP 4.36, HBA 6, HBD 1, PSA 60.04, QED 0.47
Compound (SMILES): CN(c1ccc(OCC(=O)N2CCCCC2)cc1)S(=O)(=O)c1cccs1
InChIKey: KHOZSGDSNJSHJF-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 394.52, ALogP 2.96, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1N1CCOCC1
InChIKey: ZYGRWMPTDDLBCJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 3.52, HBA 5, HBD 0, PSA 62.04, QED 0.73
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(CC3CCCO3)C2=O)cc1
InChIKey: JMMZNRHHHLCSTO-ATVHPVEESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 2.17, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: XLLXGCBDCSPLFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.44, ALogP 3.74, HBA 4, HBD 2, PSA 76.66, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCCC2)cc1
InChIKey: FSRPGXPIQAPNGK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 435.52, ALogP 4.5, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1cccs1
InChIKey: OZEFAMBSYYPBJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.52, ALogP 5.35, HBA 4, HBD 1, PSA 36.47, QED 0.17
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)nc21
InChIKey: PVUPFCGNQRTPCN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 530.64, ALogP 1.93, HBA 10, HBD 4, PSA 187.98, QED 0.25
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: VRGPZIXENFWGJU-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 321.31, ALogP 3.09, HBA 6, HBD 2, PSA 110.57, QED 0.51
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCC(=O)O)ccc21
InChIKey: KPWDSUNGLGSLIG-ZHZULCJRSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 42485 nM (pChEMBL 4.369999885559082)
Descriptors: MW 427.46, ALogP 3.3, HBA 4, HBD 3, PSA 100.43, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: XSQDEOJNULNBPG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 512.97, ALogP 2.92, HBA 8, HBD 1, PSA 107.19, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1
InChIKey: DVXSPCIJCSAKDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.19, ALogP 2.78, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): CCCCNC(=O)CSc1nc(CCC)nc2ccccc12
InChIKey: MNVBWFKNPKNXLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.46, ALogP 3.59, HBA 4, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): N#Cc1ccc(C(=O)NCC(c2ccco2)N2CCCC2)cc1
InChIKey: ATVFJDZEFOERFD-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.37, ALogP 2.72, HBA 4, HBD 1, PSA 69.27, QED 0.92
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)C1CCS(=O)(=O)C1
InChIKey: WMFYYUZELVONNC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.56, ALogP 1.17, HBA 8, HBD 0, PSA 98.57, QED 0.45
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCCC1
InChIKey: ABIAKGBNPLWPNO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.54, ALogP 3.74, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CC(C)OC(C)C1
InChIKey: OPYHRWXSUISEBZ-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 408.55, ALogP 3.7, HBA 7, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): Oc1cc(CSc2nnc(COc3cccc4ccccc34)o2)c2ccccc2n1
InChIKey: NLOJTGPJACOMRF-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 415.47, ALogP 5.35, HBA 7, HBD 1, PSA 81.27, QED 0.37
Compound (SMILES): COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(F)cc1
InChIKey: VJYSEJWWFBZTJB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.85, ALogP 4.44, HBA 5, HBD 1, PSA 72.92, QED 0.58
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccccc1Cl
InChIKey: KEFGYICFAOCNFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.71, ALogP 3.14, HBA 2, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): Sc1nnc(-c2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2
InChIKey: WVCKCCUIIGPPNB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.26, ALogP 3.76, HBA 6, HBD 1, PSA 49.17, QED 0.68
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21
InChIKey: IMCKPAWAXOWZJN-BHMRXRLUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.39, ALogP 3.57, HBA 6, HBD 2, PSA 109.19, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: FKNADACEENLHSV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.49, ALogP 1.52, HBA 6, HBD 1, PSA 102.01, QED 0.77
Compound (SMILES): O=c1cc(CN2CCN(CCO)CC2)c2cc3c(cc2o1)CCC3
InChIKey: NQIWHYVNHNVKIQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.41, ALogP 1.39, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)NCCOc3ccccc3)c(C)cc21
InChIKey: SHGQMUBZUJDXGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.5, ALogP 2.51, HBA 6, HBD 1, PSA 82.33, QED 0.59
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)N1N=C2/C(=C/c3ccc(OC)cc3)CCCC2C1c1ccc(OC)cc1
InChIKey: TZCDPJMXJYOUEA-HEHNFIMWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 547.68, ALogP 5.33, HBA 9, HBD 1, PSA 102.07, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CN2CCN(CC(C)C)C(CCO)C2)cc1
InChIKey: CYGDOSWWEGSLOR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.46, ALogP 2, HBA 5, HBD 1, PSA 53.01, QED 0.77
Compound (SMILES): CN(C)C(=S)c1ccc(N(C)C)cc1
InChIKey: DHDMEGGTXOLWLX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 208.33, ALogP 1.99, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LSNQTZDZIAOMCI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 1.69, HBA 5, HBD 0, PSA 51.24, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC
InChIKey: KUKZYPZQMSEJGJ-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 462.55, ALogP 2.93, HBA 10, HBD 1, PSA 104.57, QED 0.36
Compound (SMILES): O=C1CC(c2ccc(F)cc2)C2=C(CCCC2=O)N1
InChIKey: STNUVBKFXRNDDS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.28, ALogP 2.44, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIKey: ROPXLFXRKSBKAA-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 2.72, HBA 6, HBD 2, PSA 109.86, QED 0.54
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)cc1
InChIKey: LJKKVPGAHWQVTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.37, ALogP 1.66, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Oc3cccc(C(=O)N4CCOCC4)c3)CC2)cc1
InChIKey: OGJJYKIEJTUVSQ-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 438.52, ALogP 2.99, HBA 6, HBD 0, PSA 68.31, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIKey: TVLLZZWDXALXFD-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 334.37, ALogP 3.03, HBA 3, HBD 0, PSA 53.76, QED 0.72
Compound (SMILES): O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1c(F)cccc1F
InChIKey: WZQOFGPNMQYPSI-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 374.39, ALogP 3.12, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCCC2)cc1C
InChIKey: GHQDFIOBDCKPNG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.35, ALogP 3.71, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QNNNBNOORIHQCZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.44, ALogP 2.73, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(O)c1
InChIKey: POBPERKDABMFOH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 270.32, ALogP 1.61, HBA 6, HBD 3, PSA 119.85, QED 0.71
Compound (SMILES): CCNCc1ccccc1OCc1ccccc1.Cl
InChIKey: WYZXLNGLCDMIIV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.33, ALogP 3.38, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: JQVDKZGPMNGDQC-PGMHBOJBSA-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 407.47, ALogP 4.68, HBA 4, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)cc1C
InChIKey: OAGZOOCUGVUJKM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.36, ALogP 1.85, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccccc1
InChIKey: JCTOJZDTUSLUGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.46, ALogP 3.53, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3cnc(C)cn3)C2=O)cc(OC)c1OC
InChIKey: DRKHTTYOXUKJMY-MFOYZWKCSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 458.5, ALogP 2.28, HBA 9, HBD 1, PSA 119.95, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: OXAAGHUGMQGVNE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.35, ALogP 2.9, HBA 5, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): O=C(C1CCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: LQMPHJLROVSMNQ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 31557 nM (pChEMBL 4.5)
Descriptors: MW 329.83, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)F)n1
InChIKey: UEXZTHUKFXWLPD-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 344.25, ALogP 2.51, HBA 8, HBD 2, PSA 115.1, QED 0.61
Compound (SMILES): O=C(COC(=O)c1cc(Br)c(Br)s1)NCCC1=CCCCC1
InChIKey: QGESOOLDCQTRQB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 451.18, ALogP 4.44, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCCO)c3cccc1c23
InChIKey: XGVYLEMLOXLVGA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.34, ALogP 1.07, HBA 4, HBD 3, PSA 95.5, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccc(Br)o1
InChIKey: WLGDEQDNCRILHR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.98, ALogP 4.6, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): COC(=O)c1ccc(NC(=O)CNCc2ccncc2)cc1.O=C(O)C(=O)O
InChIKey: QZWDNOPUFVBYPK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.33, ALogP 1.6, HBA 5, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): Clc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: GQGZSWYJDNGSBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.69, ALogP 4.49, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): COc1ccc(OC)c(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)c1
InChIKey: CJVLPMXYERLQQV-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 340.38, ALogP 3.67, HBA 5, HBD 0, PSA 66.01, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(S)=NC2CC3CCCC(C2)N3CC(C)C)c1
InChIKey: ZGIWEUNNIIBBHF-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.58, ALogP 5.04, HBA 2, HBD 2, PSA 27.63, QED 0.45
Compound (SMILES): COC(=O)CCCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1
InChIKey: HQJSAHZYNJHPTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.52, ALogP 2.8, HBA 7, HBD 1, PSA 102.76, QED 0.57
Compound (SMILES): CC(C)c1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1
InChIKey: FIKKMCDXXDNJBD-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 332.36, ALogP 3.62, HBA 5, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NC1CCS(=O)(=O)C1
InChIKey: BJMKIKCZKLDBKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 0.9, HBA 7, HBD 1, PSA 126.92, QED 0.61
Compound (SMILES): Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCc2ccccc21
InChIKey: YFFOMOAEGYUEOZ-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 370.5, ALogP 3.15, HBA 6, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): Cc1ccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: ZOFIHPIYIHANKX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.77, ALogP 3.66, HBA 2, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2N2CCN(C)CC2)c1
InChIKey: QOKAIPLCDPHDIW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.52, ALogP 3.89, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CO/C=C/C#CC1(O)CCN(C)CC1
InChIKey: IZDLWDMGIRBDIA-ONNFQVAWSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 195.26, ALogP 0.61, HBA 3, HBD 1, PSA 32.7, QED 0.49
Compound (SMILES): Cc1ccccc1OCCN1C(=O)NC2(CCc3ccccc32)C1=O
InChIKey: CGBHZOQTXXEOOA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 2.77, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: YSOJKPRPOVGNOM-QINSGFPZSA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 288.78, ALogP 4.31, HBA 2, HBD 1, PSA 52.89, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: PEVAVEFDHNQZPS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.43, ALogP 4.45, HBA 6, HBD 1, PSA 90.93, QED 0.54
Compound (SMILES): CCCc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: QGGVMIGISLLAKU-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 396.49, ALogP 4.17, HBA 7, HBD 1, PSA 82.3, QED 0.69