lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3CCc4ccccc4C3)c2c1C
InChIKey: LUBCLORDJUZPNI-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 409.58, ALogP 4.86, HBA 5, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): COc1ccc(CN=C(Nc2ccccc2)SC2CC(=O)NC2=O)cc1
InChIKey: DXCHRTPJBRKGQE-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 369.45, ALogP 2.81, HBA 5, HBD 2, PSA 79.79, QED 0.48
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OCC
InChIKey: GJRXDNKSHJVVAN-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 2.7, HBA 7, HBD 2, PSA 118.08, QED 0.84
Compound (SMILES): COc1ccccc1N(CC(O)COc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1
InChIKey: UMHRLZCGIIVEPG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.58, ALogP 4.26, HBA 5, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2o1
InChIKey: RBHJROQKKREBGS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.28, ALogP 3.9, HBA 4, HBD 1, PSA 85.38, QED 0.59
Compound (SMILES): CC(C)c1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIKey: YCPBQQCYNCGXLM-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 424.5, ALogP 5.05, HBA 4, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3)cc1
InChIKey: IQZRJPNCVYHDEE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.39, ALogP 2.27, HBA 4, HBD 3, PSA 79.46, QED 0.74
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)[nH]1)Nc1ccccc1
InChIKey: PNAFPQXRNDJUPV-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 301.33, ALogP 1.74, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): O=C1CCCc2cc3c(cc21)CC1(C3)Cc2cc3c(cc2C1)C(=O)CCC3
InChIKey: AKPUCJQSLKCIIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 4.61, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1.O=CO
InChIKey: IEBCDXQQRHZFTJ-FPINAVSXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.58, ALogP 2.37, HBA 4, HBD 3, PSA 104.53, QED 0.57
Compound (SMILES): Cc1cc2nnc(SCC(=O)N3CCOCC3)n2c2ccccc12
InChIKey: JQKDJOAQZMVOOE-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 342.42, ALogP 2.14, HBA 6, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Cl)ccc21
InChIKey: IOKWSAANWULHBO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 350.83, ALogP 2.91, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COc1ccc(OCc2nc3ccccc3n2C(C)c2ccccc2)cc1
InChIKey: IIJHJAGBQUHDKN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.44, ALogP 5.23, HBA 4, HBD 0, PSA 36.28, QED 0.47
Compound (SMILES): COc1cc(OC)c(OC)cc1CCC(C)NCCC(c1ccccc1)c1ccccc1.Cl
InChIKey: QYYDHSMELSBGDX-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 433.59, ALogP 5.85, HBA 4, HBD 1, PSA 39.72, QED 0.39
Compound (SMILES): O.O=c1c(=O)n(O)c2ccccc2n1O
InChIKey: NETAUGHJXXPMOF-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 194.15, ALogP -0.36, HBA 6, HBD 2, PSA 84.46, QED 0.44
Compound (SMILES): CCOCCc1c(O)nc(SCC)nc1O
InChIKey: CMNCZGYDMIOMHI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.32, ALogP 1.58, HBA 6, HBD 2, PSA 75.47, QED 0.45
Compound (SMILES): Cc1csc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)n1
InChIKey: LMQBSDQARFFEOP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.44, ALogP 4.81, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cc2F)CC1
InChIKey: RWRFOQOXRBFVBQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.31, ALogP 2.32, HBA 5, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnn(CC(N)=O)n2)cc1
InChIKey: HYHGWKXJBIWZFB-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 281.3, ALogP -0.77, HBA 7, HBD 1, PSA 120.83, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CC2=NC(=O)C(CC(=O)Nc3ccccc3C)S2)cc1
InChIKey: NDKITQQRRCRRGC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.48, ALogP 3.7, HBA 4, HBD 2, PSA 87.63, QED 0.78
Compound (SMILES): CN/C(=N\c1ccc(C2=NNC(=O)C[C@@H]2C)cc1)NC#N
InChIKey: NUHPODZZKHQQET-VIFPVBQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.32, ALogP 0.82, HBA 4, HBD 3, PSA 101.67, QED 0.32
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OCC(N)=O
InChIKey: CPUKDOOUIOWSSR-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 412.85, ALogP 2.08, HBA 6, HBD 2, PSA 116.95, QED 0.75
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2CCc1ccccc1
InChIKey: BWFZIVSAGMBMPX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.96, ALogP 4.76, HBA 6, HBD 1, PSA 72.7, QED 0.33
Compound (SMILES): COC(=O)C1(C(=O)OC)Sc2ccccc2C1=O
InChIKey: GMOQNVWEHRELHN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.27, ALogP 1.06, HBA 6, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1C1CCCCC1
InChIKey: YRCDPBDJGYRLEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.55, ALogP 3.38, HBA 8, HBD 1, PSA 95.34, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: HLARBVMGLVZEPP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.55, ALogP 1.85, HBA 6, HBD 0, PSA 93.22, QED 0.7
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1)c1ccncc1
InChIKey: OSSPALIVGARIJV-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 321.34, ALogP 2.69, HBA 5, HBD 2, PSA 84.3, QED 0.44
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZIODYMMGJZVSBJ-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 480.98, ALogP 3.29, HBA 6, HBD 1, PSA 78.41, QED 0.49
Compound (SMILES): CCOc1ccc(CN=C(S)Nc2ccccc2)cc1Cl
InChIKey: XUGVAQQYXUOUNN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.85, ALogP 4.64, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccccc1C#N
InChIKey: CLFYRRLEVMSHTI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.39, ALogP 3.55, HBA 4, HBD 1, PSA 62.12, QED 0.65
Compound (SMILES): CCCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC
InChIKey: VNIOTTIKBZKSGU-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 331.4, ALogP 2.83, HBA 6, HBD 1, PSA 88, QED 0.65
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SCC2
InChIKey: IBCHTOCLHNTRSQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.56, ALogP 3.93, HBA 7, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): CCCCOC(=O)CCc1c(C)nc(S)nc1O
InChIKey: NMTPJRZGRSMVIC-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 270.35, ALogP 2.06, HBA 6, HBD 2, PSA 72.31, QED 0.36
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NCCN3CCOC3=O)CCC2=O)cc1
InChIKey: LQDZUYISZRFXDV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 389.45, ALogP 1.04, HBA 5, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): Br.Cc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1
InChIKey: HHBVARVQWRMPQF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.41, ALogP 4.33, HBA 6, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIKey: ISFHCZLAGJYRTJ-IZZDOVSWSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.75, ALogP 3.43, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)c1
InChIKey: XGZCETJJNRDHMZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 463.63, ALogP 2.6, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCC3)n2)c1-c1ccccc1
InChIKey: WCLHDCDASBVDOI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.42, ALogP 1.9, HBA 10, HBD 0, PSA 108.15, QED 0.58
Compound (SMILES): COc1ccc2sc(-c3ccc(N(C)C)cc3)c(C#CC(C)(C)O)c2c1
InChIKey: JNMPQUHQZQFMAV-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 2731 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.5, ALogP 4.77, HBA 4, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): CC(=O)N1CCN(C(=S)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: ZGJWCSPDMSWVTF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.55, ALogP -0.11, HBA 6, HBD 1, PSA 99.26, QED 0.65
Compound (SMILES): CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(O3)C2C1=O
InChIKey: GENUUNAQQVCPOX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.34, ALogP 1.73, HBA 5, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): CCCCN(C)S(=O)(=O)c1c(C)nc(O)nc1O
InChIKey: XTDSQFWXBNXWRT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.33, ALogP 0.62, HBA 6, HBD 2, PSA 103.62, QED 0.82
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: PCGVOSBWAAXILJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.14, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): CCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2nsnc12
InChIKey: TYNNKELNULKWKR-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 363.42, ALogP 2.6, HBA 6, HBD 1, PSA 100.46, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C2CCCN(Cc3ccccc3OCCO)C2)CC1
InChIKey: MOLRVHFTZQILKH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.57, ALogP 2.85, HBA 6, HBD 1, PSA 48.41, QED 0.7
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccc(OC)cc3)C2)C1
InChIKey: PWVALHPOSSHFSM-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 2.78, HBA 4, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIKey: MEPAAWQSYJNZRJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.43, ALogP 1.37, HBA 10, HBD 1, PSA 115.55, QED 0.51
Compound (SMILES): COc1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1
InChIKey: OCDILDPUWQBWFA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.33, ALogP 2.33, HBA 6, HBD 2, PSA 77.46, QED 0.76
Compound (SMILES): CC(Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)O
InChIKey: IVVDFOIISIAHAA-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 400.42, ALogP 3.32, HBA 8, HBD 1, PSA 120.38, QED 0.35
Compound (SMILES): Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C=O
InChIKey: IYPAPVDFYYEDPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.69, ALogP 2.99, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COCc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)o1
InChIKey: BEGRUZUZUIJRLW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.45, ALogP 3.89, HBA 5, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC1CCCCC1
InChIKey: IBZVGKPMCCMWIA-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 283.37, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C)cc1
InChIKey: AUUADVNHIYKUBA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.38, ALogP 2.81, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CCN1C(NCC(C)C)=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIKey: AQOUMQIOFQMRBM-KRWDZBQOSA-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 397.44, ALogP 4.13, HBA 5, HBD 1, PSA 53.93, QED 0.76
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: MTRFDQZGELTDKK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.45, ALogP 3.96, HBA 5, HBD 0, PSA 75.81, QED 0.6
Compound (SMILES): CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: BDYYDXJSHYEDGB-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 328.15, ALogP 3.27, HBA 4, HBD 0, PSA 59.75, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(Cl)c1
InChIKey: REYKFBJQIQBYLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.8, ALogP 3.57, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): C[N+](C)(C)C(Cc1ccccc1)C(=O)[O-]
InChIKey: XTFQIRIHLGODFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.27, ALogP 0.05, HBA 2, HBD 0, PSA 40.13, QED 0.65
Compound (SMILES): COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC(F)(F)F)cc1
InChIKey: LDWGFZRAXVZQOX-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 359.26, ALogP 1.67, HBA 8, HBD 0, PSA 92.54, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: CPNIECXCHRCRIT-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 364.49, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)n1
InChIKey: CYKBYCGHMQIMRG-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 444.47, ALogP 1.24, HBA 8, HBD 2, PSA 141.67, QED 0.52
Compound (SMILES): O=C(CCC(=O)N1CC2CCCN2c2ccccc21)NCc1ccc(Cl)cc1
InChIKey: CEMKAQADTSZNML-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 397.91, ALogP 3.75, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: NRGLSZNVVMSOPX-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 367.45, ALogP 2.38, HBA 5, HBD 3, PSA 103.01, QED 0.43
Compound (SMILES): Cl.O=[N+]([O-])c1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl
InChIKey: GIZRZVDEJLWWOW-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 363.82, ALogP 1.25, HBA 6, HBD 1, PSA 101.78, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1
InChIKey: GILKYYVKOPXCAK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 470.41, ALogP 4.46, HBA 7, HBD 1, PSA 94.82, QED 0.43
Compound (SMILES): C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3
InChIKey: OPCWOZQGKPSMFC-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 403.6, ALogP 4.97, HBA 7, HBD 0, PSA 47.78, QED 0.26
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)CC2)cc1
InChIKey: UFTMMFMDMLWONB-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 486.6, ALogP 3.78, HBA 8, HBD 0, PSA 76.38, QED 0.37
Compound (SMILES): COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1
InChIKey: IWNYQMUWQNJHTR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.56, ALogP 3.55, HBA 6, HBD 2, PSA 113.77, QED 0.47
Compound (SMILES): COc1cc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: CVEWLSOQFGTQPI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 620.74, ALogP 5.09, HBA 10, HBD 0, PSA 88.16, QED 0.2
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1cn(Cc2ccccc2)c2ccccc12
InChIKey: TWRRDGFOXLLTFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.49, ALogP 5.39, HBA 3, HBD 0, PSA 37.6, QED 0.46
Compound (SMILES): CCCCn1c(CCNC(=O)CC)nc2ccccc21
InChIKey: QWXYPOOUBWHQOR-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 273.38, ALogP 2.91, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)c(-c3cc(C)ccc3NC(C)=O)nc3ccccc32)c(OC)c1
InChIKey: CRPJUMCRGTVHBR-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 486.53, ALogP 3.99, HBA 7, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)no1
InChIKey: OTGGXFGAOHGVGJ-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 404.43, ALogP 3.4, HBA 7, HBD 1, PSA 91.29, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: MMGNNXYFWMVCHZ-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 484.96, ALogP 2.52, HBA 7, HBD 0, PSA 94.61, QED 0.6
Compound (SMILES): CCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21
InChIKey: YHTJGAUUXSHCDA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.37, ALogP 3.08, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c(C)c1
InChIKey: DFYCYKHDDWVOIF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 474.61, ALogP 6.22, HBA 7, HBD 1, PSA 71.26, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)ccc1Br
InChIKey: MWSBNSSTYFLTGD-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 427.32, ALogP 2.52, HBA 4, HBD 2, PSA 95.16, QED 0.78
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c4c5ccccc5nc-4n3)cc2)c1C
InChIKey: WRHJFKGWTWJTFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 509.57, ALogP 3.59, HBA 9, HBD 3, PSA 155.76, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1
InChIKey: AMJQCSLHSRWVTB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 535.08, ALogP 6.89, HBA 3, HBD 1, PSA 23.44, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIKey: JQHQAFPHYVDWSX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.4, ALogP 2.92, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): O=C(Nc1cccnc1Cl)c1ccc(=O)oc1
InChIKey: RXIOWVUHHYLRQF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.64, ALogP 1.94, HBA 4, HBD 1, PSA 72.2, QED 0.83
Compound (SMILES): CCOc1cc(C(=O)O/N=C(\N)c2ccccn2)cc(OCC)c1OCC
InChIKey: JGDGIOMUQREIHP-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 373.41, ALogP 2.76, HBA 7, HBD 1, PSA 105.26, QED 0.31
Compound (SMILES): COc1ccccc1OCC#CCSc1ncccn1
InChIKey: JZQKHMKFYOBBFR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.36, ALogP 2.66, HBA 5, HBD 0, PSA 44.24, QED 0.48
Compound (SMILES): CC1(NC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CCS(=O)(=O)C1
InChIKey: PBCOYPZGAODQFZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 479.99, ALogP 0.7, HBA 8, HBD 1, PSA 104.61, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)n2N)cc1
InChIKey: NELPOWQWKPPWRP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.51, ALogP 2.82, HBA 7, HBD 2, PSA 106.14, QED 0.49
Compound (SMILES): N#CC1=C(N)Oc2ccccc2C12C(=O)Nc1[nH]nc(-c3ccccc3)c12
InChIKey: MVHQNQJELPNVRY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.36, ALogP 2.4, HBA 5, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1.Cl.Cl
InChIKey: UZHMRJRDYCRKIZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.37, ALogP 2.66, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc1
InChIKey: RKOPVAQEHGWSCC-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 341.39, ALogP 3.02, HBA 3, HBD 1, PSA 62.3, QED 0.93