lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIKey: DCEBIZOTKFOQPV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.41, ALogP 2.23, HBA 3, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1
InChIKey: USUXXCCOZZWEJK-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 372.84, ALogP 4.35, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CCn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21
InChIKey: AIWJORBIUMALEQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.41, ALogP 4.61, HBA 3, HBD 0, PSA 38.38, QED 0.53
Compound (SMILES): CC(NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2
InChIKey: DBIQHFCAMXCREQ-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 432.56, ALogP 4.99, HBA 3, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)cc2)c1
InChIKey: KHKINSFQHMMKAG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 3.23, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1OC
InChIKey: JLQRAXORCNFVIZ-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 408.42, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): Cc1ccc(C23CC4CC(CC(CC(=O)N5CCOCC5)(C4)C2)C3)cc1
InChIKey: CUVQHYWNHMDFGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.51, ALogP 4.08, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1cccc2cc(CN(CCCO)C(=O)Nc3cccc(Cl)c3)c(O)nc12
InChIKey: FQTWCLMMQRCMNF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.88, ALogP 4.32, HBA 4, HBD 3, PSA 85.69, QED 0.58
Compound (SMILES): CC(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIKey: CHRHKOKSIANFTL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.54, ALogP 3.17, HBA 5, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): O=C(NN=C(S)Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIKey: DUNLTDLRKRNYCT-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 373.79, ALogP 4.4, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): N#Cc1c(N)n(CCSc2ccccc2)c2nc3ccccc3nc12
InChIKey: OFKNWWXJQIGLBJ-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 345.43, ALogP 3.83, HBA 6, HBD 1, PSA 80.52, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Oc3ncccn3)cc2)cc1
InChIKey: XZDQRWLDLRLJEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.39, ALogP 3.08, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): CCOc1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIKey: WKRPRTLRGCCUJW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.32, ALogP 1.81, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): C[n+]1ccn(C(=O)N(c2ccccc2)c2ccccc2)c1.[Cl-]
InChIKey: GZVQDTSESSNHLW-UHFFFAOYSA-M
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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 278.34, ALogP 3.12, HBA 2, HBD 0, PSA 29.12, QED 0.66
Compound (SMILES): CN1/C(=C\C(=O)CSc2nnc(NCc3ccccc3)s2)C(C)(C)c2ccccc21
InChIKey: PNJWXNCJYCOIOO-MOSHPQCFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.61, ALogP 5.12, HBA 7, HBD 1, PSA 58.12, QED 0.41
Compound (SMILES): O=C(Oc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: VHRMRISYMJIWMZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.79, ALogP 4.72, HBA 5, HBD 1, PSA 98.54, QED 0.29
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccc(F)cc2F)C=CC1OC(C)=O
InChIKey: DUCQSFOKMHSULU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.32, ALogP 2.13, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): CCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: MWTMWKBMCCWSOU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.39, ALogP 3.92, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)c2cccc(-n3cccc3)c2)c1C
InChIKey: IZOTWPLGKFSDLX-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3967 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.42, ALogP 3.46, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): COC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1Cl
InChIKey: KJPATKMEQYAGFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.18, ALogP 4.42, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIKey: RKBNHKKDDYYMRQ-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 405.5, ALogP 3.74, HBA 5, HBD 1, PSA 81.06, QED 0.82
Compound (SMILES): CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(C(C)C)cc1
InChIKey: PJQIIHQJCJCIOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 4.64, HBA 5, HBD 1, PSA 81.04, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O
InChIKey: APIWYYKQFNZNBZ-MUFRIFMGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 480.6, ALogP 5.1, HBA 8, HBD 0, PSA 68.31, QED 0.33
Compound (SMILES): CCOCCCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1c(C)cccc1OC2
InChIKey: NGFVUXHIQXYTIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 411.52, ALogP 5.28, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): CCNc1cc2oc(=O)c(CN3CCOCC3)c(C)c2cc1C
InChIKey: DXJJVFRKUDWIKA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.4, ALogP 2.67, HBA 5, HBD 1, PSA 54.71, QED 0.88
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCCCC1
InChIKey: WFRDOZZWZGOJQB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.81, ALogP 3.82, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCC(C)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIKey: UFHWZNRPXNLHAW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.39, ALogP 3.35, HBA 5, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: HEIOUEFSYSEKEK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.55, ALogP 4.6, HBA 7, HBD 1, PSA 122.51, QED 0.32
Compound (SMILES): O=C1C=C(N2CCOCC2)c2ccccc2C1=O
InChIKey: CGVPOLUKPMAOAN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 243.26, ALogP 1.13, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)c1OC
InChIKey: CFGBXHUICXICQZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.39, ALogP 3.1, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1CCCN1CCOCC1
InChIKey: KGCBYKIMDOLQAS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.51, ALogP 4.17, HBA 6, HBD 1, PSA 67.28, QED 0.51
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)c(Br)c1
InChIKey: HJKFNSKYRSGENC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 369.28, ALogP 3.15, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): COc1cc(-c2nnc(SCc3ccccc3Cl)o2)cc(OC)c1OC
InChIKey: TVPZTOZDHPVYMK-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 392.86, ALogP 4.71, HBA 7, HBD 0, PSA 66.61, QED 0.54
Compound (SMILES): O=C(Cc1cccs1)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: HXVDUBSCRLLWST-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.99, ALogP 6, HBA 3, HBD 2, PSA 44.89, QED 0.28
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(OC)c1O
InChIKey: IVIHPZLBUDTFNS-VIZOYTHASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.26, ALogP 3.98, HBA 5, HBD 1, PSA 71.36, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: ZRFDINVSBSNWED-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.36, ALogP 3.58, HBA 6, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)s2)cnc1N
InChIKey: RHGPTOUJLXZQEP-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.28, ALogP 2.4, HBA 4, HBD 2, PSA 76.21, QED 0.84
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1nc(-c2ccccc2)ns1
InChIKey: GJONYHFYMDJMFU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.39, ALogP 2.05, HBA 7, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(O)c1ccccc1
InChIKey: MLFXDCMKDYVWBM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.22, ALogP 4.01, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): NC(S)=Nc1cc2ccccc2c2ccccc12
InChIKey: XLVBYILFFQBEOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.34, ALogP 3.87, HBA 1, HBD 2, PSA 38.38, QED 0.29
Compound (SMILES): O=C(O)c1ccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: PSCFZETTYRDCRM-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.41, ALogP 4.84, HBA 4, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): CC1CCCC(n2c(=S)[nH]c3ccccc3c2=O)C1C
InChIKey: CVVSRXDHFVSJEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.42, ALogP 4.06, HBA 3, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QAVZCCLTOANXKU-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 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 432.35, ALogP 3.83, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C
InChIKey: GPSAWWSGWSTGLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.52, ALogP 5.88, HBA 4, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/NC2CC3CCC2(C)C3(C)C)C1=O
InChIKey: CZDQBOZKBPDLHX-QBFSEMIESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.46, ALogP 2.55, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CSc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: JYAFOPOPHFBJLC-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 268.34, ALogP 4.18, HBA 3, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Br)cc1
InChIKey: CRIUXIIBRNJOND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.41, ALogP 4.17, HBA 5, HBD 3, PSA 66.05, QED 0.31
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: KMXKFKJVHNBQET-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 472.43, ALogP 4.64, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)N(C)C1=S
InChIKey: IQSZMWORGMHPTL-FOCLMDBBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.45, ALogP 3.14, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Oc1cccc2ccccc12
InChIKey: DWMKFHNGYSTTPN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 28280 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.26, ALogP 3.27, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: BBGBCWNGGXINIF-LICLKQGHSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.52, ALogP 6.25, HBA 2, HBD 1, PSA 46.17, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: VYZOLMCKAXIWFJ-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 285.35, ALogP 3.9, HBA 4, HBD 1, PSA 68.06, QED 0.68
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1
InChIKey: FUMUQFGFJALFJP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.28, ALogP 3.21, HBA 3, HBD 1, PSA 65.46, QED 0.79
Compound (SMILES): O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCCO1
InChIKey: ONXNENGRKIRMCB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.8, ALogP 2.89, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: MNZAQCDWFYHSAJ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 404.5, ALogP 3.67, HBA 6, HBD 1, PSA 78.25, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: WJEGUJCOTMRGFR-JLHYYAGUSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 448.49, ALogP 5.59, HBA 8, HBD 1, PSA 122.06, QED 0.18
Compound (SMILES): CN1Cc2sc(N)c(C#N)c2CC1(C)C.Cl
InChIKey: GDJSGLXZCMICNS-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 221.33, ALogP 1.97, HBA 4, HBD 1, PSA 53.05, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(CN2CCCC(O)C2)c(O)c(C(C)(C)C)c1
InChIKey: HGRBTDSPWFDKLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1F
InChIKey: BKKCRNAPVHDICT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1O
InChIKey: OAWLITOZLRAKJG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 380.38, ALogP 4.06, HBA 7, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)c2c1
InChIKey: PKZYRHFEKYGKNJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.69, ALogP 3.56, HBA 7, HBD 2, PSA 136.98, QED 0.4
Compound (SMILES): Cc1ccc(C2CCN(C(=O)Nc3ccccc3)C2)cc1
InChIKey: AQAHUNCWGUYMGM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.37, ALogP 4.02, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)c1
InChIKey: UREVJWGMFDQGHP-VBKFSLOCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.34, ALogP 3.74, HBA 3, HBD 1, PSA 67.26, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)cc1
InChIKey: QYQAMHSXJSIXIJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.46, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.56
Compound (SMILES): c1csc(CSc2nc3ccccc3s2)c1
InChIKey: BHSZYUPWABCLRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.41, ALogP 4.65, HBA 4, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): CCOC(=O)c1sc2nc(CSCC(=O)OCc3ccc(C(=O)OC)o3)nc(O)c2c1C
InChIKey: ROCDSTISGVINIB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.52, ALogP 3.24, HBA 12, HBD 1, PSA 138.05, QED 0.36
Compound (SMILES): CCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIKey: ULSCMDQVFOATJJ-LGMDPLHJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.46, ALogP 4.87, HBA 4, HBD 1, PSA 64.94, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(Nc2ccccc2)cc1
InChIKey: NKTAIXUWRAJQFA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.26, ALogP 3.36, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21
InChIKey: KYKRDWMFIVDTJX-MSUUIHNZSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.52, ALogP 1.91, HBA 8, HBD 1, PSA 108.91, QED 0.4
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1.O=C(O)C(=O)O
InChIKey: YSDUPDLKCLZQNR-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 275.36, ALogP 3.82, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccccc3CN(C)C)nc3ccccc23)c1
InChIKey: DAWIDRXDVFITRO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 5.28, HBA 4, HBD 1, PSA 41.05, QED 0.49
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCCCCC3)o2)C(=O)N(C)C1=S
InChIKey: VTBXTOVUJVGTSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.44, ALogP 2.26, HBA 5, HBD 0, PSA 57, QED 0.47
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1
InChIKey: VDOSSGVQBZJPRO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.57, ALogP 3.78, HBA 8, HBD 2, PSA 102.25, QED 0.46
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccc(C)cc4)c(=O)c3c2)c1
InChIKey: CNTMMEICFXFSRP-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 491.57, ALogP 3.62, HBA 5, HBD 3, PSA 117.36, QED 0.35
Compound (SMILES): Cc1ccc(OP(=O)(Oc2ccc(C)cc2)N2C=Cc3ccccc3[C@H]2C#N)cc1
InChIKey: NFXWVIKRJLDWAX-XMMPIXPASA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.42, ALogP 6.42, HBA 4, HBD 0, PSA 62.56, QED 0.45
Compound (SMILES): CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(Cl)cc2)S1
InChIKey: ZAKMNXNKYSLRSY-YRNVUSSQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.84, ALogP 3.61, HBA 5, HBD 0, PSA 55.73, QED 0.62
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(C(C)(C)C)cc3)cs2)n1
InChIKey: UEPXYDMWYLQACE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.51, ALogP 5.16, HBA 4, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1
InChIKey: DOEHCDRFBSIAMJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.43, ALogP 3.69, HBA 4, HBD 0, PSA 51.66, QED 0.71
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)NN)c(-n3cccc3)c12
InChIKey: FFDJBIILJUKIRK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.39, ALogP 2.15, HBA 6, HBD 2, PSA 82.17, QED 0.44
Compound (SMILES): COc1ccc(-c2csc(-c3cc4ccccc4oc3=N)n2)cc1
InChIKey: WZPKIPXIOLOHFM-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 334.4, ALogP 4.71, HBA 5, HBD 1, PSA 59.11, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Sc2ccc(C)cc2)c(N)c1
InChIKey: DYXXOGCBRPLSFU-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 273.36, ALogP 3.52, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc(C)cc(O)n1
InChIKey: VYXKATGJKODPQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.45, ALogP 2.52, HBA 9, HBD 3, PSA 138.29, QED 0.18
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: CIRWZGGESKUJHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.56, ALogP 2.03, HBA 6, HBD 1, PSA 120.93, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)cc1
InChIKey: CFLWEGVGTKRSKY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 4.88, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2-c2ccc(O)cc2O)cc1
InChIKey: UZXZPENETHYBIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 4.16, HBA 6, HBD 3, PSA 104.67, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1
InChIKey: DQTCCSHHPGMCMH-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 470.52, ALogP 3.76, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1
InChIKey: GRXRJPXJJFJKST-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.29, ALogP 2.44, HBA 5, HBD 0, PSA 72.39, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1
InChIKey: DQFOANFRJRRJHG-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 324.34, ALogP 1.57, HBA 7, HBD 2, PSA 107.95, QED 0.69