lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N=C(S)NCCC(c2ccccc2)c2ccccc2)c(OC)cc1Cl
InChIKey: UBNMTCZOZUIUHM-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 441, ALogP 6.09, HBA 3, HBD 2, PSA 42.85, QED 0.25
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: GGJTWUAZBRROEN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 4.62, HBA 5, HBD 1, PSA 69.93, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1
InChIKey: ORBBGQCDKZCTOV-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 484.04, ALogP 2.94, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)NC(C)(C)C)sc3n2)cc1
InChIKey: GQECSROWDXBEEM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.45, ALogP 3.91, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1
InChIKey: QAEDBZFLINADKW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497, ALogP 4.09, HBA 6, HBD 0, PSA 83.03, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: ZGNRMHBJPFEFGH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 538.59, ALogP 4.51, HBA 6, HBD 2, PSA 136.1, QED 0.29
Compound (SMILES): Cc1sc(-n2cccc2)c(C(C)NC(=O)Nc2ccccc2Cl)c1C
InChIKey: LPDRYYHIUADJNR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.91, ALogP 5.69, HBA 3, HBD 2, PSA 46.06, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)N2CC(C)CC(C)C2)cc1OC
InChIKey: CTMVUXMEAZTFBM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.39, ALogP 2.75, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Nc1nc(SCC(=O)O)nc(O)c1NC(=O)c1ccccc1F
InChIKey: HYQJYTFEOKXBAZ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 338.32, ALogP 1.33, HBA 7, HBD 4, PSA 138.43, QED 0.47
Compound (SMILES): COc1cc(-c2n[nH]c(S)n2)cc(OC)c1OC
InChIKey: JBBFYBLTYZGZEJ-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 267.31, ALogP 1.79, HBA 6, HBD 2, PSA 69.26, QED 0.83
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)C(C)Sc2ncnc3sc(C)c(C)c23)cc1
InChIKey: HJMFRQQYJZFZGD-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2505.47 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.56, ALogP 3.32, HBA 7, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): COn1c(-c2ccccc2)c(C=O)c2ccccc21
InChIKey: BPVFSHVFYDLETP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 3.18, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NNc2nc3ccccc3nc2C(F)(F)F)cc1
InChIKey: BVCZGXVSOJTABW-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 346.31, ALogP 3.71, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): CCOc1ccc(Br)cc1-c1noc(-c2cccs2)n1
InChIKey: GCPHCFPPIMCYCR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.23, ALogP 4.63, HBA 5, HBD 0, PSA 48.15, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: BQXWBOJYAJPSEQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.58, ALogP 5.21, HBA 8, HBD 1, PSA 111.64, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: OBHTVXYSMQNCJA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 3.19, HBA 3, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: QCGHTRAZOATGMB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.36, ALogP 2.93, HBA 5, HBD 2, PSA 85.89, QED 0.79
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccn2)CC1
InChIKey: UCHKLYVKCMEIHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.47, ALogP 2.88, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2cc(Cl)ccc21)N1CCN(c2ccccc2F)CC1
InChIKey: QIHUJSJJTUQRLC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.97, ALogP 5.51, HBA 4, HBD 0, PSA 28.48, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccccc1)C1CCCCC1.O=CO
InChIKey: NSDDCPVGZGRDKB-OLBLCMNKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists 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 429.57, ALogP 1.79, HBA 5, HBD 4, PSA 102.57, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: HRNCHBDCEHBSHD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.34, ALogP 1.96, HBA 5, HBD 2, PSA 101.93, QED 0.89
Compound (SMILES): CCCCC1CCCC12NC(=O)NC2=O
InChIKey: CREVDNMDTCQREG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 210.28, ALogP 1.55, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3nccs3)nn12
InChIKey: IGDGSTFCYHKBHS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 260.28, ALogP 1.14, HBA 7, HBD 1, PSA 85.07, QED 0.75
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccs1
InChIKey: ALKDCROVEGPPNP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10606 nM (pChEMBL 4.973999977111816)
Descriptors: MW 321.38, ALogP 1.4, HBA 5, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): COc1cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1
InChIKey: DVOPCXXRHUJMAK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 431.41, ALogP -0.37, HBA 11, HBD 1, PSA 135.68, QED 0.5
Compound (SMILES): CC(=O)c1cnc2sccn2c1=O
InChIKey: FDHMMVAJYNHNFR-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 194.22, ALogP 0.96, HBA 5, HBD 0, PSA 51.44, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIKey: QSMGBQNWQGFRSE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.35, ALogP 2.83, HBA 5, HBD 1, PSA 64.09, QED 0.58
Compound (SMILES): COc1cccc2cc(C(=O)NC(C)C3CCCO3)c(=O)oc12
InChIKey: NUNILQFJGOAPSC-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 317.34, ALogP 2.1, HBA 5, HBD 1, PSA 77.77, QED 0.87
Compound (SMILES): CC1CCCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)C1
InChIKey: AIIBDHVBUAAFRX-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 338.82, ALogP 4.34, HBA 4, HBD 0, PSA 63.45, QED 0.6
Compound (SMILES): Nc1ncnc2nc(N3CCN(CCO)CC3)[nH]c12
InChIKey: QLXHIRWWQQKXBK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.31, ALogP -0.95, HBA 7, HBD 3, PSA 107.19, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: DJMMARPQZKCTMW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 393.41, ALogP 5.03, HBA 6, HBD 0, PSA 86.22, QED 0.32
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)o1)OC1CCCCC1
InChIKey: ILBNTEAQWWPXQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 365.43, ALogP 3.79, HBA 7, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: XYFWXDHCDWJVPP-DQEYMECFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 577.52, ALogP 4.41, HBA 6, HBD 2, PSA 77.4, QED 0.39
Compound (SMILES): Cc1cc(C)nc(Sc2nc(Cl)nc(N(c3ccccc3)c3ccccc3)n2)n1
InChIKey: PKMXDZDFZMYHGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.93, ALogP 5.55, HBA 7, HBD 0, PSA 67.69, QED 0.39
Compound (SMILES): Oc1cccc(NC(S)=Nc2ccc(SC(F)F)cc2)c1
InChIKey: NYSYECYLTXHVHE-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 326.39, ALogP 4.74, HBA 3, HBD 3, PSA 44.62, QED 0.33
Compound (SMILES): N=c1[nH]cnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12
InChIKey: RDPTWPVOUPSVOZ-PXMDKTAGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.23, ALogP -2.75, HBA 9, HBD 5, PSA 153.16, QED 0.4
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccc1)C(=O)C2
InChIKey: ADKFVONVCIXICR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.42, ALogP 2.82, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-]
InChIKey: XXVLWORHJKIZDW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 326.36, ALogP 2.26, HBA 5, HBD 0, PSA 79.58, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2
InChIKey: RKJCMXIXRXUOMK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.53, ALogP 4.56, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): CCCNc1c(N)n(-c2ccccc2)c(=O)[nH]c1=O
InChIKey: MFRSNXFFHFJLFV-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 260.3, ALogP 0.93, HBA 5, HBD 3, PSA 92.91, QED 0.76
Compound (SMILES): COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1
InChIKey: YZIYUVZAQCFARF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 3.05, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): Oc1cc(CSc2nc3ccccc3[nH]2)c2ccccc2n1
InChIKey: DMQVURCUYLEEGP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.38, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)CC1
InChIKey: UPGYXGQMHVCOFM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.49, ALogP 1.35, HBA 7, HBD 0, PSA 94.61, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIKey: VLJKAQPMZUVCPF-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 318.42, ALogP 2.75, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CCCn1nnnc1NC(=O)COc1ccc(Br)cc1
InChIKey: GEKBSQBYBXYIQQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.18, ALogP 1.86, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIKey: PCZGIQISGVTTCE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 2.9, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)cc(=O)n1C
InChIKey: NCOZDCLQADDNRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.34, ALogP 0.45, HBA 6, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1
InChIKey: QSOSJYXKMMNZRG-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 489.55, ALogP 1.02, HBA 7, HBD 2, PSA 123.27, QED 0.51
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: OMGHIHUPCLYGIL-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 382.42, ALogP 2.05, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CCNc1nc(Cl)nc(NCC)n1
InChIKey: ODCWYMIRDDJXKW-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 201.66, ALogP 1.39, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CCOc1ccccc1NC1=NCC(=O)N1Cc1ccc(F)cc1
InChIKey: BOHLYMCQSTWWHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.36, ALogP 3.03, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)no1
InChIKey: SHFRCGYAWKWXEI-XDHOZWIPSA-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 373.41, ALogP 4.24, HBA 5, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)c1nc(-c2ccccc2)no1
InChIKey: PRBBLRISDHNKMB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.45, ALogP 3.96, HBA 5, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): COc1ccc(C2(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CCCC2)cc1OC
InChIKey: FOHOILWURROGSD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 435.52, ALogP 3.95, HBA 6, HBD 1, PSA 74.49, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)cc2c1C
InChIKey: UELCVGRXWOHXNR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.45, ALogP 3.67, HBA 4, HBD 2, PSA 94.98, QED 0.81
Compound (SMILES): CCN1C(=O)c2cccc3cccc1c23
InChIKey: BYZKRKXJSNSHEE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 33945 nM (pChEMBL 4.46999979019165)
Descriptors: MW 197.24, ALogP 2.82, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCCN(CCC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: WJZMZLBMNPFKFU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.67, ALogP 3.25, HBA 6, HBD 2, PSA 80.81, QED 0.48
Compound (SMILES): COC(=O)C(NC(=O)c1ccccc1)(Nc1nc(C)cs1)C(F)(F)F
InChIKey: HLRBXLAPLVYEPO-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 373.36, ALogP 2.73, HBA 6, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccco2)on1
InChIKey: RAUJTOYKEOTPQC-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 220.23, ALogP 2.07, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)o2)c(C)c1Br
InChIKey: CNKLNIRYNYRLGG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.24, ALogP 5.17, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): Cc1nn(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1[N+](=O)[O-]
InChIKey: YJAAPWLZXXMJKN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.4, ALogP 1.84, HBA 8, HBD 1, PSA 116.99, QED 0.53
Compound (SMILES): CCCN(CC#CCOc1ccc(OC)cc1)CCC.O=C(O)C(=O)O
InChIKey: XGEVCVUUIAPZMF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.39, ALogP 3.2, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(N(C)N)n2)cc1
InChIKey: WYEPBQFKMXRABO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 3.43, HBA 4, HBD 1, PSA 55.04, QED 0.59
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: KURUPIRIIPAQRJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.68, ALogP 3.21, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2ccccc2C)C=C1
InChIKey: WNZNCZMJONTKTP-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 434.54, ALogP 3.25, HBA 4, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1ccc(C)cc1C
InChIKey: BLCDYCQXZMXXMY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.41, ALogP 4.09, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): C=CCCCCCCCCC(=O)NN
InChIKey: QGWQHDWECZBDTR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 198.31, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.2
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCC1
InChIKey: JAPJTIUFIUUCKE-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 370.88, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCN4CCCC4C3)cc2c1
InChIKey: RPSAIRVSTJFWPO-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 463.59, ALogP 2.54, HBA 9, HBD 1, PSA 92.43, QED 0.6
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccccc1F
InChIKey: IFGDJZISQXLZNK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.39, ALogP 6.04, HBA 3, HBD 1, PSA 55.13, QED 0.41
Compound (SMILES): COC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N
InChIKey: ZATGYHIEBACAIH-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 375.39, ALogP 1.67, HBA 8, HBD 1, PSA 102.34, QED 0.43
Compound (SMILES): COCCCN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: KBFKMJRUQPGTCF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.51, ALogP 2.34, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1
InChIKey: LCJLNYSXZHSYDV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.5, ALogP 4.57, HBA 8, HBD 2, PSA 106.07, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: GCUJBULPMFJHJA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.48, ALogP 3.34, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2NCCNC2=O)cc1
InChIKey: DYCSYFGMOVSWAT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.33, ALogP 0.28, HBA 5, HBD 3, PSA 96.53, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1Cl)NC1(O)C(=O)c2ccccc2C1=O
InChIKey: MBMWDJSCEGUABL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.74, ALogP 1.77, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CC(C)N(C)CCOC(=O)C1COc2ccccc2O1.Cl
InChIKey: ZZVGNRKZHAIJOZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 279.34, ALogP 1.71, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)C3=COCCO3)nc12
InChIKey: YLJHKZVZXRVRRK-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 322.34, ALogP 2.14, HBA 7, HBD 1, PSA 78.91, QED 0.93
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(-c3ccc(Cl)cc3Cl)nc21
InChIKey: PHYUPEHHNCKBEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.3, ALogP 4.86, HBA 6, HBD 0, PSA 70.03, QED 0.37
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: UCDDPDKEBIXRCF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.9, ALogP 5.24, HBA 6, HBD 1, PSA 51.03, QED 0.49
Compound (SMILES): COC(C(=O)Nc1ccc(Br)cc1F)c1ccccc1
InChIKey: AUURCCLXZDDVML-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.18, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COCCCN1C(=O)c2ccc(C(=O)NCCc3ccccc3)cc2C1=O
InChIKey: LRAPRZWJCXFYEI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.42, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): CC1CCC(C(C)C)C(OCC(O)CN2CCOCC2)C1.Cl
InChIKey: HNRZXADTDYPZDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.45, ALogP 2.16, HBA 4, HBD 1, PSA 41.93, QED 0.82
Compound (SMILES): c1csc(CCNc2ncnc3sc4c(c23)CCC4)c1
InChIKey: REEVVLOFPWRATD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.44, ALogP 3.9, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCc1cccs1)C(=O)CO2
InChIKey: WJOTUXUPLYODQI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 2.1, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CCOc1ccc(NC(=O)c2cnsn2)cc1
InChIKey: KLTHZZMEMHCNNG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 249.29, ALogP 2.19, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): C[N+](C)(C)c1ncnc2c1ncn2[C@@H]1CCCCO1
InChIKey: CSZQANOPEOXSKZ-JTQLQIEISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.34, ALogP 1.72, HBA 5, HBD 0, PSA 52.83, QED 0.77
Compound (SMILES): Fc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIKey: ZTLDTGDWZUVXMW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.39, ALogP 2.13, HBA 4, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cnc2ccccc2c1
InChIKey: ZJDJAMIHPGQGAJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.42, ALogP 3.76, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIKey: ZOXYLXQHVJITPM-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 351.35, ALogP 2, HBA 6, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12
InChIKey: JPOMYZLMLHXXPX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.37, ALogP 4.29, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): O=C(c1cccs1)N1CCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)CC1
InChIKey: TYQLTPWACKWXGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.94, ALogP 3.71, HBA 8, HBD 1, PSA 97.03, QED 0.5
Compound (SMILES): CC(C)CN(C(=O)Cn1c(=O)cnc2ccccc21)C1CCS(=O)(=O)C1
InChIKey: UDCCBOPNYAHFCM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.47, ALogP 1.07, HBA 6, HBD 0, PSA 89.34, QED 0.78