lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnn1S(=O)(=O)c1ccc(F)cc1
InChIKey: MIQDORCMUFFCCO-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.38, ALogP 2.88, HBA 6, HBD 0, PSA 69.26, QED 0.57
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIKey: MNUVQDHQXFVJIA-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 335.38, ALogP 2.61, HBA 4, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): CCOC12NC(=O)CC(=O)N1C(c1ccccc1)=CS2
InChIKey: YMDGENNTWOQAIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.34, ALogP 1.73, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCn1c(S)nnc1-c1ccncc1
InChIKey: ABRXECVGFQUVGO-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 206.27, ALogP 1.65, HBA 5, HBD 1, PSA 43.6, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: HGYDVWVXAJECBR-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 442.5, ALogP 2.9, HBA 6, HBD 2, PSA 113.62, QED 0.61
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cc(OC)c4c(c3)OCO4)nc2-c2ccccc2)cc1
InChIKey: JEQKOHNSCAOBLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.43, ALogP 5.16, HBA 5, HBD 1, PSA 65.6, QED 0.5
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2csc(C)c2C)c1
InChIKey: WPOAXLWDWBLGLH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.44, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccs1
InChIKey: GGUYFOYPKJFLOG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.3, ALogP 3.86, HBA 4, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): CN(C)c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1.[Cl-]
InChIKey: MRXXQWCKZGZIEB-UHFFFAOYSA-M
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10193 nM (pChEMBL 4.989999771118164)
Descriptors: MW 317.41, ALogP 3.59, HBA 2, HBD 0, PSA 24.19, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: CJLRWBWOERDTNR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.42, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC(C)c1cc(C(=O)NC2CCCCC2)no1
InChIKey: ROSZFDQYFYLYFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.31, ALogP 2.86, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NCn2c(=O)oc3ccccc32)cc1
InChIKey: PMSVHKFEYSVSAS-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 312.33, ALogP 2.84, HBA 6, HBD 1, PSA 73.47, QED 0.73
Compound (SMILES): CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2
InChIKey: MKMOAAUKKIBCGE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.42, ALogP 4.05, HBA 5, HBD 1, PSA 78.35, QED 0.72
Compound (SMILES): COC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12
InChIKey: TZVSNBUGRJWZJS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 3.43, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): COCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1
InChIKey: ORMXZERYCGCFMJ-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 366.44, ALogP 1.76, HBA 5, HBD 2, PSA 97.64, QED 0.66
Compound (SMILES): CC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1
InChIKey: VTJXABDQSDEHJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.43, ALogP 2.79, HBA 6, HBD 1, PSA 71.95, QED 0.63
Compound (SMILES): CC1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1
InChIKey: RVIWMYNXGYVFNE-XDJHFCHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.87, ALogP 5.14, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Nc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1
InChIKey: IZHWDKBLHYJPOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.45, ALogP 3.18, HBA 6, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccccc1Cl
InChIKey: MTIGVNBPQVLRLS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COc1ccc(Nc2oc(/C=C3/SC(=S)N(CC4CCCO4)C3=O)nc2C#N)cc1
InChIKey: DXPHGFRWZPLPDG-CXUHLZMHSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.52, ALogP 3.68, HBA 9, HBD 1, PSA 100.62, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1F
InChIKey: XJNVMAFOUOHFEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.43, ALogP 3.68, HBA 4, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3C3CCCCC3)cc2)c1C
InChIKey: XDTUVIQNLMUKKJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 75940 nM (pChEMBL 4.119999885559082)
Descriptors: MW 566.71, ALogP 5.59, HBA 9, HBD 2, PSA 132.01, QED 0.25
Compound (SMILES): C=CCOC(=O)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIKey: YCCJZCTZUZBKPQ-PGMHBOJBSA-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 357.41, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): CCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIKey: ODRKQCFLOWPJNM-KAMYIIQDSA-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 286.4, ALogP 3.32, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccccn1
InChIKey: DETDYMJZZFQJKA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.5, ALogP 5.44, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): Cc1sc2c(c1C)C(c1cccs1)=NCC(=O)N2CC(=O)NCc1cccs1
InChIKey: PTIJMVJSZCFGDJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.59, ALogP 3.99, HBA 6, HBD 1, PSA 61.77, QED 0.67
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1
InChIKey: VGRLQPPWTVAVCL-JXMROGBWSA-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 452.92, ALogP 2.79, HBA 6, HBD 1, PSA 102.01, QED 0.49
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NCCCSC3CCCCC3)c(C)o2)c1
InChIKey: GXZOPNFPXQZSTG-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  3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 448.65, ALogP 4.78, HBA 5, HBD 1, PSA 78.19, QED 0.42
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCc1ccccc1Cl
InChIKey: SSEUTUXLJUKFHE-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 430.84, ALogP 4.02, HBA 7, HBD 1, PSA 99.89, QED 0.54
Compound (SMILES): CCc1ccc(C(N)=S)cc1
InChIKey: YWXLHZFMEVVUGY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 165.26, ALogP 1.88, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC(c1ccccc1)c1ccccc1Br
InChIKey: SJUZAHHEAOSAMG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.73, ALogP 5.3, HBA 4, HBD 1, PSA 81.47, QED 0.37
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccccc1Cl)CCCC2
InChIKey: SDUZJKCVRXNVJH-ZHACJKMWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.81, ALogP 4.82, HBA 2, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=C(O)c1cc2nccc(-c3ccco3)n2n1
InChIKey: WVANFBWIAZCONH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.19, ALogP 1.69, HBA 5, HBD 1, PSA 80.63, QED 0.72
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)c1
InChIKey: HLXANGSSDKCQJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 556.59, ALogP 2.68, HBA 10, HBD 1, PSA 147.07, QED 0.23
Compound (SMILES): CC(C)c1ccc(C(=O)NN2C(=O)C3CCCCC3C2=O)cc1
InChIKey: NVQVSCUMNRLGGC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.38, ALogP 2.63, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(C)C
InChIKey: MTABBSRROMMLCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.43, ALogP 3.14, HBA 6, HBD 4, PSA 116.28, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UPGQTTIDZCWQJW-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.85, ALogP 2.85, HBA 5, HBD 0, PSA 59.08, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: JPMNZOBGSDWRPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CCN1C/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1
InChIKey: KXLJHKYAPPXVLJ-GAHATOAQSA-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 473.62, ALogP 3.73, HBA 6, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccco3)nn12)Nc1ccccc1F
InChIKey: DIDAEHUYXAVTFA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 369.38, ALogP 3.25, HBA 7, HBD 1, PSA 85.32, QED 0.54
Compound (SMILES): Cc1ccnc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(C)C3=O)c2C)c1
InChIKey: DQJMMOQRQNVZOF-NTEUORMPSA-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 354.44, ALogP 2.05, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Clc1ccc(CNc2ccc(CNc3nc[nH]n3)cc2)cc1
InChIKey: IUUYJCULHZUXNF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.79, ALogP 3.68, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): Cc1ccc2cccc(OCC(=O)c3cc(C)n(Cc4ccco4)c3C)c2n1
InChIKey: BYZQOMOKEGGNAC-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 374.44, ALogP 4.86, HBA 5, HBD 0, PSA 57.26, QED 0.45
Compound (SMILES): COc1cc(C)c(NC(=O)C(S)=NCCc2ccccc2)cc1C
InChIKey: PWDQZICGAYHNGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.46, ALogP 3.82, HBA 3, HBD 2, PSA 50.69, QED 0.48
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1
InChIKey: XMKSDBXVPMFAAA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 2.86, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCc1ccc(Cl)cc1
InChIKey: LPOURIZKBMDJMN-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 388.3, ALogP 4.52, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1
InChIKey: SZFCDCBHMFKOOC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.49, ALogP 1.85, HBA 6, HBD 2, PSA 114.04, QED 0.69
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c(C)c(CC(=O)O)c(=O)oc2c1
InChIKey: FVFVXBAIKNEEHH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.3, ALogP 1.13, HBA 7, HBD 2, PSA 131.2, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)=CC3c2cccc(OC)c2OC)cc1
InChIKey: GGHNSRGURMUVPM-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 496.57, ALogP 5.61, HBA 7, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc12
InChIKey: REBZMDIRLUDKHU-XSFVSMFZSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.53, ALogP 1.93, HBA 7, HBD 2, PSA 133.59, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIKey: GKBBFLPRYVWIJG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.47, ALogP 3.44, HBA 6, HBD 1, PSA 118.85, QED 0.42
Compound (SMILES): COc1cc(-c2nnc(SCc3c(F)cccc3Cl)o2)cc(OC)c1OC
InChIKey: LUPVTKWGIRNKRX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.85, ALogP 4.85, HBA 7, HBD 0, PSA 66.61, QED 0.52
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: UVLMPIQMLOTXAL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.35, ALogP 4.14, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncnc2ccccc12
InChIKey: DGAKDVIAOVPIHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.59, ALogP 3.84, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=NC(S)=NCC1CCCO1
InChIKey: IUXPMIPMLASIDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.27, ALogP 4.18, HBA 4, HBD 3, PSA 82.33, QED 0.32
Compound (SMILES): O=C(COc1ccccc1)N(Cc1ccco1)c1ccc(O)cc1
InChIKey: CTKSYUMPHISMKX-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 323.35, ALogP 3.6, HBA 4, HBD 1, PSA 62.91, QED 0.75
Compound (SMILES): Cc1cccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1
InChIKey: YRAGUKFYOCBMQD-SXGWCWSVSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.36, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)CSCCC(=O)O)cc1
InChIKey: VFDKJNUWGDTVNP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.33, ALogP 2.48, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])C1C(c2ccccc2)=C1c1ccccc1
InChIKey: SHTBWECSTDNYSG-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 356.38, ALogP 4.77, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CSc1nc2c(c(OC(=O)c3ccccc3Cl)n1)CCCC2
InChIKey: PTYVONWKVLLEQI-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 334.83, ALogP 3.95, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(N)c1S(=O)(=O)c1ccccc1
InChIKey: QBSJZQCEPVPFAX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.42, ALogP 2.23, HBA 8, HBD 3, PSA 133.22, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3ccc(=O)oc3c2)c2ccccc2)cc1
InChIKey: CALAKCFBSGTYPW-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 449.48, ALogP 3.73, HBA 6, HBD 1, PSA 102.68, QED 0.27
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1
InChIKey: LDHXJYGJEQNKCT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.78, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1.Cl
InChIKey: XNBCSVUOAUWNAN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.26, ALogP 2.72, HBA 4, HBD 2, PSA 57.76, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1O
InChIKey: WXYSMOXLOZVARV-JYRVWZFOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.22, ALogP 3.9, HBA 5, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: RZYCEGDNRFZEJW-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 335.47, ALogP 2.2, HBA 4, HBD 0, PSA 64.41, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)c1cccs1
InChIKey: WQDDPMKUTXPILC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2312 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.41, ALogP 2.01, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
InChIKey: GHLGNFXLUPXCKQ-VVZHRXSXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.02, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CC1C=CCC2C(=O)N(c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C(=O)C12
InChIKey: RSSGZZGOMCPFEH-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 447.51, ALogP 3.49, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): Clc1ccc(N2COC3c4cccc5cccc(c45)C32)cc1
InChIKey: CGZXQIFYJMIPIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.78, ALogP 5.08, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C
InChIKey: UMADLSPRYRXGGA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.36, ALogP 3.38, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): c1ccc(CNc2ccc3ccccc3n2)nc1
InChIKey: VFUXRFAJURRKPW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1cc(Cl)c(OCCOCCN2CCCC(C)C2)c(Br)c1.O=C(O)C(=O)O
InChIKey: XGDXWKWVHOSXSV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.75, ALogP 4.54, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): O=C(O)c1cnc2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1O
InChIKey: GMVYQVRGVKHVCN-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 431.45, ALogP 2.29, HBA 6, HBD 2, PSA 111.04, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3cc(C)nn3c2N)cc1
InChIKey: JAJIYTJUCYDMFY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.36, ALogP 1.76, HBA 6, HBD 1, PSA 90.35, QED 0.78
Compound (SMILES): CC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O
InChIKey: GIAHIGGPWGTASW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.33, ALogP 2.5, HBA 6, HBD 1, PSA 80.38, QED 0.74
Compound (SMILES): CCOc1cccc(=O)c2c(C)oc(C)c12
InChIKey: JGARVUDPDZXBGL-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  22564 nM (pChEMBL 4.646999835968018)
Descriptors: MW 218.25, ALogP 2.81, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Br)c3)o2)c1)c1ccco1
InChIKey: GWQHZKXQGNKXCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.28, ALogP 5.81, HBA 4, HBD 2, PSA 84.48, QED 0.4
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccncc3)C(C)C)cc2c1
InChIKey: PIVOZWLEFXZAJI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.41, ALogP 3.39, HBA 5, HBD 1, PSA 75.55, QED 0.76
Compound (SMILES): N#Cc1c(SCc2cccc(Cl)c2)sc(C(=O)c2ccccc2)c1N
InChIKey: YXBBHGXEOGZPCT-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 384.91, ALogP 5.38, HBA 5, HBD 1, PSA 66.88, QED 0.47
Compound (SMILES): CC1(C)Cc2nc3sc4c(OCc5ccccc5)ncnc4c3cc2CO1
InChIKey: RTPOMZQZYPJIGO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.47, ALogP 4.67, HBA 6, HBD 0, PSA 57.13, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3c(F)cccc3F)cc12
InChIKey: ORKMKNUXGNFZGB-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 = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 435.43, ALogP 5.61, HBA 5, HBD 0, PSA 57.53, QED 0.3
Compound (SMILES): O=C(NC1CCC(O)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: FOESLFSSONSUCN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.34, ALogP 2.89, HBA 5, HBD 2, PSA 105.61, QED 0.66
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1cccc(C)c1
InChIKey: LBQKOLVBCKNFBP-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 270.33, ALogP 3.96, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1
InChIKey: BYXAYZLZNZLKQM-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.34, ALogP 3.99, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1ccccc1C(=O)O
InChIKey: ZZASMDVXOHOVCI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 4.59, HBA 3, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1
InChIKey: ZDNSEGWCMMASCH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 295.77, ALogP 4.85, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OCc3cc(C(=O)OC)oc3C)cc12
InChIKey: RWGBHQGHZATKST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.4, ALogP 3.81, HBA 8, HBD 0, PSA 97.34, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1
InChIKey: MQGYUTDJBDWVRT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.48, ALogP 3.17, HBA 7, HBD 2, PSA 75.86, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4nnc(C)s4)nc3)nc2c1
InChIKey: VZXBFUVOBOZENU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.5, ALogP 3.82, HBA 7, HBD 2, PSA 96.45, QED 0.5