lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2.O=C(O)C(F)(F)F
InChIKey: LIQSVSQIHJDVDB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.36, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nc[nH]n1
InChIKey: LOLYMGJKWQAICY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.27, ALogP 1.44, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): O=C(c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIKey: VRLIJNKTPYPWQI-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.01, ALogP 3.85, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIKey: NCOGERUVWMJATN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.5, ALogP 4.2, HBA 7, HBD 0, PSA 71.7, QED 0.39
Compound (SMILES): O=C(Nn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccc(F)cc1
InChIKey: SUUJKSRUKBTJDT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.45, ALogP 4.12, HBA 7, HBD 1, PSA 107.13, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)no1
InChIKey: UEEIVLUBPVJWMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.39, ALogP 2.21, HBA 9, HBD 1, PSA 111.1, QED 0.53
Compound (SMILES): O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1
InChIKey: XALUYDDXVNOHRQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.41, ALogP 4.19, HBA 6, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1
InChIKey: AKAMRQYSHRYEKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 3.98, HBA 5, HBD 2, PSA 76.6, QED 0.72
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(O)c(O)c2o1
InChIKey: ZQONSSLYCOVARI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.42, ALogP 2.52, HBA 6, HBD 2, PSA 77.15, QED 0.55
Compound (SMILES): Cc1nc(SCc2ccccc2)c2ccsc2n1
InChIKey: WFBDESOGXYBSLU-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 272.4, ALogP 4.29, HBA 4, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: VAICLTKCKCUDBE-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 266.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCNc2nc(-c3ccccn3)cs2)cc1
InChIKey: RQFZNQXSGUSLJJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.38, ALogP 3.86, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1
InChIKey: DHAQBBFOHPFXDP-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 408.21, ALogP 4.39, HBA 4, HBD 1, PSA 79.2, QED 0.5
Compound (SMILES): O=C(NCc1ccco1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: GMHFHOUWPXKOMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.79, ALogP 4.44, HBA 3, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OYEKMUHWDMMEOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 498.59, ALogP 3.34, HBA 8, HBD 1, PSA 102.24, QED 0.44
Compound (SMILES): O=C(Nc1nnc(CC2=CCCCC2)s1)c1cccs1
InChIKey: JCZHGYBWPRJARM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.43, ALogP 3.89, HBA 5, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3c(no[n+]3[O-])c12
InChIKey: ZVRUUCJURYVUBN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.36, ALogP 2.53, HBA 7, HBD 0, PSA 93.43, QED 0.4
Compound (SMILES): O=c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cn1Cc1ccc(Cl)c(Cl)c1
InChIKey: MNPLIUSEUITYQS-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 443.74, ALogP 4.66, HBA 4, HBD 1, PSA 68.17, QED 0.62
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)c2ccco2)c1
InChIKey: HBXNTWCUGMOQPN-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 260.25, ALogP 2.71, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIKey: YZLNFCWOZRTQAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.45, ALogP 2.77, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: PTIWGZCSIQCEMG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.53, ALogP 2.43, HBA 9, HBD 1, PSA 75.94, QED 0.56
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: WQNRHDMSOVOKSR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.57, ALogP 5.85, HBA 7, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): O=C1CC(=O)N(Cc2ccco2)C(=O)N1
InChIKey: WNSAVOLNDMMVNP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.17, ALogP 0.25, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccc3c(c2)OCO3)cn1
InChIKey: PHOXKAQJJHNVSM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.34, ALogP 2.58, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1coc(=O)c(Br)c1
InChIKey: OXCQVHOOULVHIT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.99, ALogP 2.81, HBA 4, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCc3ccccc3)o2)c2ccccc12
InChIKey: LTJXXIIGQQMGSH-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 341.41, ALogP 5.34, HBA 2, HBD 1, PSA 42.24, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
InChIKey: UXXNENDSEHTONJ-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 370.35, ALogP 4.28, HBA 6, HBD 0, PSA 76.12, QED 0.58
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1
InChIKey: SYHDAUHOTVVALH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.67, ALogP 2.82, HBA 8, HBD 0, PSA 66.73, QED 0.47
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)c1cccc([N+](=O)[O-])c1
InChIKey: LEENAAOZXCFOQZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.35, ALogP 3.62, HBA 7, HBD 0, PSA 99.13, QED 0.29
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIKey: UBWFHGRNAGCKKO-ZHZULCJRSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 364.45, ALogP 3.15, HBA 5, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): COc1ccc2oc(C(=O)Nc3nccs3)c(C)c2c1
InChIKey: ASEAPAQCRCSWJA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1
InChIKey: IUYYAIYFKXGKKS-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.31, ALogP 3.82, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccc(N(C)C)cc3)ncn2)cn1
InChIKey: DAKKMYZKBHRHRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.4, ALogP 2.92, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1CCc1ccccc1
InChIKey: NJCUSYHXVFLUGW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.46, ALogP 2.31, HBA 5, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): COCCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: FSCVETXEQLGNFK-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 369.43, ALogP 1.72, HBA 7, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): CC1CCn2c(nc3cc(C(=O)NCCc4ccccc4)ccc32)C1
InChIKey: KICVPDBXBQZHJU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.44, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CN1C(=O)/C(=C/NNC(=O)c2ccncc2)C(=O)NC1=S
InChIKey: KGPPWJKNIJEHRC-SOFGYWHQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.32, ALogP -0.93, HBA 6, HBD 3, PSA 103.43, QED 0.29
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1
InChIKey: XSKKWZTWZQFYNU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.5, ALogP 3.18, HBA 7, HBD 2, PSA 102.21, QED 0.5
Compound (SMILES): Clc1nnc(NN=C2CCCC2)c2ccccc12
InChIKey: ZWHQQFNVFAAUNN-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 260.73, ALogP 3.63, HBA 4, HBD 1, PSA 50.17, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)c(OC)c1
InChIKey: WIMTUETUUKKMEC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.55, ALogP 3.86, HBA 7, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Br)cn1
InChIKey: LQFNTNPDFBSMDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.27, ALogP 3.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccco1
InChIKey: AXIZUIIDCBDADW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.31, ALogP 2.83, HBA 6, HBD 1, PSA 98.23, QED 0.8
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccccc1
InChIKey: BLXRKDXUWQFGAW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1
InChIKey: UUPMFAPFTHYIKR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.51, ALogP 3.56, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(=O)NCc1ccco1
InChIKey: XJZAONVLKIGDLN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.36, ALogP 1.26, HBA 4, HBD 2, PSA 88.41, QED 0.84
Compound (SMILES): N#Cc1cc2c(nc1SCc1cccnc1)CCCC2
InChIKey: WPZUEFBSMNFDLV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.38, ALogP 3.52, HBA 4, HBD 0, PSA 49.57, QED 0.81
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: HKVLIEDYXBFTCT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.49, ALogP 4.25, HBA 6, HBD 1, PSA 81.01, QED 0.77
Compound (SMILES): O=C(COC(=O)/C=C/c1cccs1)Nc1nc(-c2ccccc2)cs1
InChIKey: ALCCJJJVKCLWKO-CMDGGOBGSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.45, ALogP 4.07, HBA 6, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccs1
InChIKey: UZKXYKVEQJLOCO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.46, ALogP 5.2, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: DSHBALNIPCXQFC-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 412.53, ALogP 5.37, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)n2)cc1
InChIKey: CQDCYCFSFRTEMA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.53, ALogP 3.45, HBA 7, HBD 0, PSA 74.94, QED 0.57
Compound (SMILES): CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: AOCGQJYXYBCNEP-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 324.34, ALogP 2.45, HBA 4, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): CC(C)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: OLWXGJVLBIQIAF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.53, ALogP 3.75, HBA 5, HBD 0, PSA 84.66, QED 0.57
Compound (SMILES): Oc1nc(Nc2ccc(Cl)cc2Cl)sc1/C=C1\C=Nc2ccccc21
InChIKey: CIPNODLBEYNKGK-JXMROGBWSA-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 388.28, ALogP 6.16, HBA 5, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=C(CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: XMGDDVQIJNWODC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.52, ALogP 5.38, HBA 5, HBD 2, PSA 76.24, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNCc1ccco1.O=C(O)C(=O)O
InChIKey: PVCDESRKNDEGAR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 391.49, ALogP 2.49, HBA 5, HBD 2, PSA 91.65, QED 0.76
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1nc2c(n1O)CCCC2
InChIKey: HKIAWXJYOHNAPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 4.02, HBA 5, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)C[n+]1cccc2ccccc21.[I-]
InChIKey: GXAPYXWZRZVURH-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 187.22, ALogP 0.61, HBA 1, HBD 1, PSA 46.97, QED 0.69
Compound (SMILES): CC1CCN(C(=O)Oc2c(Cl)cc(Cl)c3cccnc23)CC1
InChIKey: HSGDQUKXSPNONK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.22, ALogP 4.77, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)c1
InChIKey: FKZAMSXJSNIZSB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.01, ALogP 4.01, HBA 6, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNCC1CCNCC1
InChIKey: FHAUWROSDAGWKM-KAMYIIQDSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic expression system, the LC3B protein was expressed and purified, and a preliminary screening and verification platform was established using fluorescence polarization experiments to determine the activity of synthesized small compound libraries.The recombinant protein GST-LC3B (final concentration 180 nM, SEQ ID NO: 1) and N-terminal FITC-labeled peptide (SEQ ID NO: 2, final concentration 18 nM) were placed in the FP buffer (50 mM HEPES pH 7.5, 0.1 mg/mL BSA and 1 mM DTT), to which a compound serially diluted with the FP buffer was added. Then the resulting mixture was incubated at 25° C. in the dark. The fluorescence polarization value (PerkinElmer Envision, emission wavelength 480 nm; absorption wavelength 535 nm) was monitored, and the IC50 value was calculated using the GraphPad Prism 6.0 program.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.37, ALogP 1.77, HBA 5, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): Cc1cc(C)c2sc(NNC(=O)C3COc4ccccc4O3)nc2c1
InChIKey: XUBNUDUHWVTPJM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.42, ALogP 3.2, HBA 6, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1
InChIKey: NMPTZNITOHQWRJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.58, ALogP 3.64, HBA 8, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccco1
InChIKey: SPAPQDYXLRYQOD-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 329.36, ALogP 4.5, HBA 5, HBD 1, PSA 74.99, QED 0.58
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)CCl
InChIKey: XMDHZHBNNUBOFM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 232.11, ALogP 2.54, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(Cl)s3)cs2)n1
InChIKey: CTJOSTHJBJHOLA-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 323.87, ALogP 4.58, HBA 5, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCC2
InChIKey: VDWRTTIMCCNXSI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.53, ALogP 4.63, HBA 5, HBD 2, PSA 71.19, QED 0.47
Compound (SMILES): CCc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: WGQQSMBFZRXMEB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.38, ALogP 2.88, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C
InChIKey: QCQKZEBKIXNLHQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.44, ALogP 3.43, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: TXHQHIIXPXBACY-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 396.49, ALogP 4.34, HBA 7, HBD 1, PSA 82.3, QED 0.7
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)sc2c1
InChIKey: JDDOOXUJRIZODY-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 451.6, ALogP 3.66, HBA 7, HBD 0, PSA 61.8, QED 0.59
Compound (SMILES): O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-XFSBKJJWSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: XKXCLXWOZAVRCZ-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 526.01, ALogP 5.89, HBA 6, HBD 2, PSA 110.53, QED 0.3
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(C)CC3)n2)cc1C
InChIKey: IRZPWLOMSLYPHL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3639 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.43, ALogP 3.56, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)OCc1ccccc1
InChIKey: DHUWBXJDZIMWFQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.27, ALogP 3.16, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): O=C(/C=C/Nc1cccc(F)c1)c1ccco1
InChIKey: VBZQKIZMBYJYIF-VOTSOKGWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.23, ALogP 3.23, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)CC1
InChIKey: NAUGWYFCIIKCRI-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 495.65, ALogP 3.88, HBA 6, HBD 0, PSA 88.4, QED 0.55
Compound (SMILES): CCCCCOc1ccc(C)cc1CN(CCCl)CCCl.Cl
InChIKey: UDBZPDOUCSPIKT-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 332.32, ALogP 4.84, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1
InChIKey: XMEVUUZKLFVKQD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.37, ALogP 4.66, HBA 7, HBD 0, PSA 91.4, QED 0.5
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3cccc(C)c3)C2)cc1
InChIKey: DNQFWOCYAWKPRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.51, ALogP 4.23, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1
InChIKey: UKMHVECLTZDSBD-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 488.54, ALogP 2.87, HBA 9, HBD 0, PSA 120.45, QED 0.45
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N4CCOCC4)nc32)c1
InChIKey: FKZMILDLRLTJJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.38, ALogP 1.08, HBA 8, HBD 0, PSA 82.37, QED 0.69
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: OWTAUHUKDHBIIV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 281.27, ALogP 3.99, HBA 4, HBD 3, PSA 98.04, QED 0.63
Compound (SMILES): Brc1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(C)cc2s1
InChIKey: KLYBZSFNZCMXPR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.32, ALogP 2.58, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: LDCRKTYWCSXTSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.91, ALogP 3.65, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1
InChIKey: CPOMHYIJGJUENL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.26, ALogP 2.01, HBA 6, HBD 2, PSA 92.02, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccs2)C2CCCC2)cc1
InChIKey: GJULGUKKHJZTIV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.49, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(C)CCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: TYAOFPBYWIFJNU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.52, ALogP 3.23, HBA 8, HBD 1, PSA 85.57, QED 0.55
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1
InChIKey: LVHBCOYAXHVCRP-LFXCGDNUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.42, ALogP 2.78, HBA 6, HBD 1, PSA 75.44, QED 0.67