lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1C1CCN(C(=O)OCC)CC1
InChIKey: JDUMZQHRTULCPK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.52, ALogP 4.05, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIKey: JHWUVRXRNDHYLU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3560 nM (pChEMBL 5.448999881744385)
Descriptors: MW 445.57, ALogP 5.57, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccc(Cl)cc2)c1N1CCCCC1
InChIKey: JWTVRFSSIAAJTG-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.67, ALogP 4.9, HBA 5, HBD 0, PSA 64.2, QED 0.42
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)c1
InChIKey: PCFPDEDIISIMEH-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 361.47, ALogP 3.34, HBA 6, HBD 0, PSA 68.46, QED 0.76
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(C2Nc3ccccc3C(=O)N2O)o1
InChIKey: RGOSQAVXTWDXKA-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 365.35, ALogP 4.12, HBA 6, HBD 2, PSA 108.85, QED 0.41
Compound (SMILES): Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: NXPDHXCZBGQRRZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.59, ALogP 4.18, HBA 6, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): Nc1cccc2ccc([As](=O)(O)O)cc12
InChIKey: NJYRQXQFIDSGOX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.12
Compound (SMILES): CCCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIKey: AMUOCXTWVRMFSX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.45, ALogP 3.54, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2C)nc1C
InChIKey: LHUIGJHAAYJIPJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.44, ALogP 2.67, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: WJLVQTJZDCGNJN-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1cc(NCc2cccs2)ncn1
InChIKey: OSHJDTXJSOMOJL-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-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.36, ALogP 3.42, HBA 6, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COCCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: AWQMDMUUXYJKJJ-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 339.4, ALogP 2.26, HBA 8, HBD 1, PSA 82.57, QED 0.49
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1
InChIKey: IOQUPPKVXXLXOM-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 429.5, ALogP 3.52, HBA 8, HBD 2, PSA 111.05, QED 0.65
Compound (SMILES): COc1cccc(-c2cncnc2NCCc2c[nH]c3ccc(OC)cc23)c1
InChIKey: OJTKHPQNRLMVLS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc12
InChIKey: GVJBSEBDYOCFPA-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 344.75, ALogP 4.06, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZKGGYNUKEJKAFH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.92, ALogP 4.28, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1OC
InChIKey: KDFMVUZUVRTZJF-MDZDMXLPSA-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 313.31, ALogP 3.51, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): COc1ccc(OC)c(NC2c3ncccc3C(=O)N2Cc2ccco2)c1
InChIKey: CGIABVIWZLVYPO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.39, ALogP 3.46, HBA 6, HBD 1, PSA 76.83, QED 0.72
Compound (SMILES): CC(OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YTMRGBNSIUCLQM-HKWRFOASSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54684 nM (pChEMBL 4.26200008392334)
Descriptors: MW 585.64, ALogP 4.67, HBA 8, HBD 2, PSA 146.91, QED 0.31
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccs3)[nH]n2)c1
InChIKey: ZROWABYYRXSUOF-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 272.33, ALogP 3.52, HBA 4, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Nc2cc(C)nc(-c3ccccc3O)n2)c1
InChIKey: JNFNAYSDLSPUSC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.36, ALogP 3.69, HBA 6, HBD 2, PSA 84.34, QED 0.71
Compound (SMILES): CCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3cccc(C)c3nc21
InChIKey: AVNPHHLGNMWRNG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.47, ALogP 3.64, HBA 8, HBD 1, PSA 115.8, QED 0.46
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3cccs3)cs2)n1
InChIKey: RAONHHVSFVIECY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.43, ALogP 3.93, HBA 5, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): Cn1cccc1/C=C1\SC(=O)N(c2ccc(O)cc2)C1=O
InChIKey: PVFNQLBPZQCZDT-LCYFTJDESA-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 300.34, ALogP 2.97, HBA 5, HBD 1, PSA 62.54, QED 0.87
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HXELDYRZCKHWSK-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.52, ALogP 3.68, HBA 6, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3nc2O)N2CCCCCC2)cc1
InChIKey: CZKDVKGWJHZGSE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.57, ALogP 3.96, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)NC2=NN(c3ccccc3)C(=O)/C2=C2/CCCN2C)cc1
InChIKey: CHEDPJDTJOZOCZ-HNENSFHCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.46, ALogP 3.46, HBA 4, HBD 2, PSA 77.04, QED 0.77
Compound (SMILES): CC1(C)CC(CCN(Cc2ccccc2)C(=O)c2ccco2)(c2ccccc2)CCO1
InChIKey: MVQYAJKJFLZDIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.55, ALogP 5.84, HBA 3, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1C
InChIKey: HZRLQPNGXJCQRV-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 415.5, ALogP 4.54, HBA 8, HBD 2, PSA 110.05, QED 0.33
Compound (SMILES): CCc1ccccc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: KBKBKJFKEWLYEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.83, ALogP 5.86, HBA 4, HBD 1, PSA 81.47, QED 0.42
Compound (SMILES): CN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: FAYDGMCEIJFWKP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.98, ALogP 3.42, HBA 7, HBD 0, PSA 93.64, QED 0.52
Compound (SMILES): Nc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)sc2nc3cc4c(cc3cc12)CCC4
InChIKey: LALFRNQALNPSBY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.63, ALogP 4.56, HBA 6, HBD 2, PSA 105.39, QED 0.43
Compound (SMILES): CSc1sc(-c2ccnc(S)n2)c(-c2ccccc2)c1C#N
InChIKey: BTUZMHNFPBGZFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.49, ALogP 4.75, HBA 6, HBD 1, PSA 49.57, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1OC
InChIKey: DEMDRGFMSDURSV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.75
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C)on2)c1
InChIKey: QNDORFKPQJBTBU-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 385.45, ALogP 3.65, HBA 5, HBD 2, PSA 101.3, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCCO
InChIKey: PPWMMWQBJRDQFH-SOFGYWHQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.32, ALogP 2.45, HBA 7, HBD 1, PSA 111.4, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCCNc4ccc(C(F)(F)F)cc4Cl)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: JZKINVDUWLITKO-UXCOJYHUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 725.18, ALogP 7.07, HBA 6, HBD 1, PSA 83.88, QED 0.11
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: AQBDZGQERCGUGL-XNTDXEJSSA-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 465.37, ALogP 2.97, HBA 4, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c1C
InChIKey: MFDISVMGGKXHMR-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 484.07, ALogP 4.97, HBA 5, HBD 2, PSA 55.81, QED 0.5
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)NC3CCCCC3)ccc12
InChIKey: HLZNNRVLHLBZJT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 2.46, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O
InChIKey: FWZKNPRCZCUJMQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 458.42, ALogP 3.35, HBA 10, HBD 0, PSA 119.73, QED 0.38
Compound (SMILES): Oc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCC2
InChIKey: HPWYUCQZFSAOAA-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 269.28, ALogP 2.73, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccccc1/C=C1\NC(=S)NC1=O
InChIKey: BJGFRUXVBYNCNU-POHAHGRESA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: Dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.34, ALogP 0.54, HBA 6, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)c2ccc(C)o2)c1
InChIKey: BVVSNLDVIBLYOQ-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 304.3, ALogP 2.64, HBA 6, HBD 0, PSA 74.97, QED 0.6
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: AEYXRTQKCPUBHL-LGMDPLHJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  30380 nM (pChEMBL 4.517000198364258)
Descriptors: MW 432.55, ALogP 3.35, HBA 6, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)N1CCOCC1
InChIKey: ZTSRKRWRNBHAIF-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 267.33, ALogP 2.41, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GHYSLQZQBXIQIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.28, HBA 8, HBD 0, PSA 74.29, QED 0.39
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: UTZQIIKHTPYWFY-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.4, ALogP 2.47, HBA 4, HBD 2, PSA 95.16, QED 0.82
Compound (SMILES): CCc1c(C(C)O)oc2ccc3c(C)cc(=O)oc3c12
InChIKey: DOWHMLVFWNWAJJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 272.3, ALogP 3.46, HBA 4, HBD 1, PSA 63.58, QED 0.73
Compound (SMILES): Oc1ccc(-c2csc(-c3cccnc3)n2)c(O)c1
InChIKey: XTEVLIJRVYOWOQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  30930 nM (pChEMBL 4.510000228881836)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CCn1c(C)nc2cc(C(=O)OC(C(F)(F)C(F)F)C(F)(F)C(F)F)ccc21
InChIKey: NAFPTYUFWLVVOI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.28, ALogP 4.69, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccco2)C2CCCC2)ccc1-n1cnnn1
InChIKey: KNUQFSPQPIIPAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.46, ALogP 2.4, HBA 8, HBD 0, PSA 103.35, QED 0.6
Compound (SMILES): O=C(C1CCC(CNc2nc(S)nc3ccccc23)CC1)N1CCN(c2ccccn2)CC1
InChIKey: JKXLDHSBXMIWQR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.62, ALogP 3.88, HBA 7, HBD 2, PSA 74.25, QED 0.44
Compound (SMILES): CC1(C(=O)OCC(=O)c2c[nH]c3ccccc23)CC1(Cl)Cl
InChIKey: IAVBPKWBUSHGKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.18, ALogP 3.48, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3Cl)n2)c(OC)c1
InChIKey: XWNLYOCFWNAFLE-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccc(-c3n(-c4ccccn4)c4ccccc4[n+]3-c3ccccn3)cc2)cc1
InChIKey: LKNMQEPKFAUCGC-UHFFFAOYSA-M
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 425.52, ALogP 6.03, HBA 3, HBD 0, PSA 34.59, QED 0.32
Compound (SMILES): CCOC(=O)CSC(=S)NC(=O)c1ccc(OC)cc1
InChIKey: AMBPPLKSALWPDA-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 313.4, ALogP 2.01, HBA 6, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1C1CCCCC1
InChIKey: ZKFARNQRVNQGBF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.43, ALogP 3.14, HBA 5, HBD 1, PSA 59.22, QED 0.93
Compound (SMILES): CCc1c2c(nc3c(C(C)C)cccc13)-c1cccc(=O)n1C2
InChIKey: GEQSMEUEHLESOW-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 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: BIKZKMUULMDJBS-QNGOZBTKSA-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 467.55, ALogP 2.68, HBA 7, HBD 0, PSA 71.55, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: FUEWBIZFEPCTSE-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 2.13, HBA 6, HBD 1, PSA 98.38, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2noc(-c3ccccc3O)n2)cc1
InChIKey: AOSHYMUQWGQTPI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.32, ALogP 3.18, HBA 5, HBD 1, PSA 62.39, QED 0.8
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21
InChIKey: LLCRZWCMLURDBX-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 394.38, ALogP 2.1, HBA 7, HBD 1, PSA 107.61, QED 0.64
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccco3)on2)c1
InChIKey: BVQVCJQPQKWVAA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP 3.2, HBA 5, HBD 2, PSA 88.5, QED 0.72
Compound (SMILES): CCOC(=O)COc1ccccc1C1Nc2ccccc2C(=O)N1c1cccc(Cl)c1
InChIKey: HRWZSCUTQLQDGV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.9, ALogP 5.05, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cc(C(C)(C)C)cc1C.Cl
InChIKey: WTZNPTJWIGCIQC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.45, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCc4ccccn4)cc32)cc1
InChIKey: YFUFLEWGNCOYRN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.52, ALogP 4.43, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): Oc1cc(Cl)c(Cl)c(Cl)c1
InChIKey: GBNHEBQXJVDXSW-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 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: DFOSWWAVLWHXHL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 560.68, ALogP 3.07, HBA 6, HBD 0, PSA 98.31, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIKey: OSWNMRLFEDXYOC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.45, ALogP 3.76, HBA 7, HBD 0, PSA 59.21, QED 0.55
Compound (SMILES): COc1cccc(NC(S)=NCc2cccs2)c1
InChIKey: DTRRZHTVQFSZCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 3.65, HBA 3, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CCCN(CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIKey: SSILXPYPNCSULO-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2023 nM (pChEMBL 5.690000057220459)
Descriptors: MW 277.48, ALogP 4.06, HBA 1, HBD 0, PSA 6.25, QED 0.69
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: QJNNMRVUMHYHGV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.35, ALogP 4.94, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): Nc1ccccc1-c1nnc(S)s1
InChIKey: GQGQUZHRDAYNOF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 209.3, ALogP 2.08, HBA 5, HBD 2, PSA 51.8, QED 0.56
Compound (SMILES): CCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: QADHHGQJXDVHRV-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35880 nM (pChEMBL 4.445000171661377)
Descriptors: MW 310.47, ALogP 3.67, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C.[I-]
InChIKey: SEFRJIXLLKUQRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.48, ALogP 3.63, HBA 2, HBD 1, PSA 53.29, QED 0.7
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)c1
InChIKey: QMTRUOXTVOCLRK-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 365.45, ALogP 4.55, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc(F)cc2)c2ccc(O)cc12
InChIKey: BKVJCRGPXFXVBN-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 327.36, ALogP 4.02, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3ccccn3n2)c1
InChIKey: ZVCPAFNVOQUXPB-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 309.33, ALogP 2.76, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): O=C(O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1
InChIKey: RKRRTHBMNDJIQQ-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 378.38, ALogP 2.42, HBA 6, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): CC1CCc2c(C(=O)Nc3ccc(N4CCOCC4)cc3)csc2C1
InChIKey: KEEDCRXZCNQKQQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 356.49, ALogP 3.96, HBA 4, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cc(OC)c(NC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1Cl
InChIKey: ZXAJKNNOTQFWEM-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 471.97, ALogP 5.01, HBA 7, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1C
InChIKey: FIAMBLQLUBDBHM-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 357.37, ALogP 2.82, HBA 7, HBD 1, PSA 117.46, QED 0.2
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CCl)cs1.Cl
InChIKey: FCBRBGAFRAPDLN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.62, ALogP 4.32, HBA 3, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): CCOc1ccc(OCCSc2nc3ccccc3[nH]2)cc1
InChIKey: KAXKPYUNIVGKIF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.41, ALogP 4.13, HBA 4, HBD 1, PSA 47.14, QED 0.53
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1CCC(=O)O
InChIKey: HHCVDGZCCRFXOU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.34, ALogP 2.71, HBA 4, HBD 2, PSA 79.53, QED 0.82
Compound (SMILES): C1CCC2(CC1)C1=C(CCCC1)Nc1nnnn12
InChIKey: OKLQPRBNULENCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.33, ALogP 2.59, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CCOc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIKey: VYGLCUZXENISQG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.44, ALogP 4.22, HBA 6, HBD 0, PSA 70.27, QED 0.7
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc2c(c1)OCO2
InChIKey: NUFTXTCIBPSPJF-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 429.5, ALogP 5.2, HBA 5, HBD 2, PSA 76.24, QED 0.41
Compound (SMILES): O=Cc1cn(-c2ccccc2)nc1-c1cc2cc(O)ccc2oc1=O
InChIKey: PQAPIBDZDMDUOZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 332.32, ALogP 3.16, HBA 6, HBD 1, PSA 85.33, QED 0.46