lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccc1[N+](=O)[O-]
InChIKey: GNTIUIBXLZBXSZ-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 398.4, ALogP 2.06, HBA 6, HBD 2, PSA 130.77, QED 0.45
Compound (SMILES): CCCCC(CC(O)COCCC)c1nnc(S)n1-c1ccccc1
InChIKey: UNPFKWMFOOPVNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.53, ALogP 4.01, HBA 6, HBD 2, PSA 60.17, QED 0.47
Compound (SMILES): N#C/C(=C(/O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: CHLGGFOIIALNAM-PYCFMQQDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.96, ALogP 5.22, HBA 6, HBD 1, PSA 63.39, QED 0.42
Compound (SMILES): N#Cc1c(N2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCCC2
InChIKey: HQXWOTGBDHTKKO-HOKASXAUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.54, ALogP 2.29, HBA 7, HBD 3, PSA 139.6, QED 0.56
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCC(C)C3)cc12
InChIKey: BLWXIYXZDNJMQN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.55, ALogP 3.36, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(SC)=NC1(CCCC1)C2
InChIKey: BRBRPRUPAFZBRK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.42, ALogP 3.68, HBA 4, HBD 0, PSA 30.82, QED 0.83
Compound (SMILES): N=C1O[C@@H](c2c[nH]c3ccc(OCc4ccccc4)cc23)C(O)=C1O
InChIKey: HYTXQSQZJYMUOT-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.35, ALogP 4.12, HBA 5, HBD 4, PSA 98.56, QED 0.58
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC
InChIKey: JWHFIBSTOAAAMV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule 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 462.55, ALogP 2.94, HBA 8, HBD 1, PSA 110.72, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(SCCOc4ccccc4)sc3c2)c1
InChIKey: LZIYGEMNXWOHCH-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 436.56, ALogP 5.73, HBA 6, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): Cc1ccn2c(NCc3ccccc3)c(-c3cccs3)nc2c1
InChIKey: XDEIGCAPSMCKDA-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 319.43, ALogP 4.98, HBA 4, HBD 1, PSA 29.33, QED 0.57
Compound (SMILES): Cc1ccc(Cl)c(N/C=C/C(=O)c2ccccc2)c1
InChIKey: GQYZSZCQGISSBJ-MDZDMXLPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.75, ALogP 4.46, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCCCC1
InChIKey: TYLQQBXNPSESBK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.2, ALogP 3.09, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl
InChIKey: WWKKYASSFFYYAI-WJDWOHSUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.9, ALogP 4.3, HBA 7, HBD 1, PSA 102.01, QED 0.25
Compound (SMILES): CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cnccn1
InChIKey: PSJFJLXKGMVIQE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.41, ALogP 2.92, HBA 7, HBD 1, PSA 85.17, QED 0.56
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F
InChIKey: WZMSWWOGFOYOIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.48, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CCc2ccc(C)o2)c1
InChIKey: PKIVXMMONOZENW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.31, ALogP 3.47, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)cc1
InChIKey: PPGRAHYXEVTJJI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 526.52, ALogP 4.6, HBA 8, HBD 2, PSA 95.11, QED 0.4
Compound (SMILES): CCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O
InChIKey: VSZDAQXXVZXYGI-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 303.31, ALogP 1.87, HBA 5, HBD 1, PSA 85.61, QED 0.5
Compound (SMILES): CCCc1nc(NCc2ccncc2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: IKYOARDCZOPQGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.43, ALogP 3.37, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): COC(=O)c1ccc(OCC(=O)c2cccc(OC)c2)cc1
InChIKey: JAIZEZAFQYOPNF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.31, ALogP 2.74, HBA 5, HBD 0, PSA 61.83, QED 0.61
Compound (SMILES): Cc1c(CN2CCCCC2)c(O)n(CCO)c(=O)c1C#N
InChIKey: SINPRXWBWXVYNC-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.35, ALogP 0.71, HBA 6, HBD 2, PSA 89.49, QED 0.85
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1
InChIKey: LZHNMKDOHFOONY-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 448.53, ALogP 3.79, HBA 9, HBD 1, PSA 102.33, QED 0.46
Compound (SMILES): CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: LXBUXJIKJJYSQE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.51, ALogP 2.48, HBA 6, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): Cc1nc([N+](=O)[O-])c(SCCC(C)C)[nH]1
InChIKey: FXBMLNCZYSCYDF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.31, ALogP 2.76, HBA 4, HBD 1, PSA 71.82, QED 0.48
Compound (SMILES): CC(C)CCC(C(=O)[O-])C(C)CC(=O)NNC(=O)c1ccco1.[Na+]
InChIKey: JAWYEHUSEZWGBO-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.38, ALogP 2.2, HBA 4, HBD 3, PSA 108.64, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIKey: ZDZNWRUBYPXKLS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 477.9, ALogP 4.97, HBA 5, HBD 0, PSA 100.83, QED 0.2
Compound (SMILES): Cc1c(Cc2ccccc2)c(NCCN(C)C)n2c(nc3ccccc32)c1C#N
InChIKey: DBRKXUIFNNVLRE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3288.81 nM (pChEMBL 5.480000019073486)
Descriptors: MW 383.5, ALogP 4.23, HBA 5, HBD 1, PSA 56.36, QED 0.54
Compound (SMILES): O=C(NCCc1ccccn1)C1CC(=O)N(Cc2ccccc2Cl)C1
InChIKey: PBDSIKBTZTUQJB-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 357.84, ALogP 2.44, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1
InChIKey: YDUZZETWBAQFAY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.41, ALogP 4.77, HBA 4, HBD 0, PSA 36.28, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)Nc1c(C(=O)N(CCN(C)C)Cc2ccco2)oc2ccccc12
InChIKey: ORIYKQFGMBWPQQ-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 461.52, ALogP 4.49, HBA 6, HBD 1, PSA 88.16, QED 0.4
Compound (SMILES): CCSc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: GYAGKDGTFSEQKU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.36, ALogP 2.94, HBA 6, HBD 1, PSA 63.83, QED 0.59
Compound (SMILES): CCCn1c(O)nnc1SCc1nc2ccccc2s1
InChIKey: CMERELDMWSBSHX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.42, ALogP 3.3, HBA 7, HBD 1, PSA 63.83, QED 0.73
Compound (SMILES): COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(S)=Nc2cc(Cl)ccc2OC)cc1
InChIKey: DLXORCOURIUMOB-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.03, ALogP 5.67, HBA 4, HBD 2, PSA 71.36, QED 0.29
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)C1CC1
InChIKey: AQTDSLHBRAAYDO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.28, ALogP 3.93, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C(C)(C)C)CC4
InChIKey: FLIFEESKIPASKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.66, ALogP 4.9, HBA 9, HBD 0, PSA 78.49, QED 0.29
Compound (SMILES): COc1ccc2c(c1)nc(NCCO)n2C
InChIKey: PGHOHMFYKWEDAL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 221.26, ALogP 0.99, HBA 5, HBD 2, PSA 59.31, QED 0.81
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: MSFRWJFIJLRULC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.49, ALogP 2.69, HBA 7, HBD 3, PSA 122.31, QED 0.46
Compound (SMILES): Sc1nc(-c2ccccc2)c[nH]1
InChIKey: ISOLPDRTYOTMTO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 176.24, ALogP 2.37, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: LABMYGHGOYWMEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.35, ALogP 3.15, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1
InChIKey: LOZSJBABRUPMJJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.99, ALogP 5.37, HBA 4, HBD 0, PSA 46.09, QED 0.52
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1
InChIKey: COTBDPHBVPAEOX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.31, ALogP 3.12, HBA 6, HBD 0, PSA 70.27, QED 0.74
Compound (SMILES): O=C(NN=C1CCCC1)c1cc(Br)ccc1O
InChIKey: ARFQENICZOGKLP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 297.15, ALogP 2.81, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): COc1ccccc1-c1nnc(SCc2nc3ccccc3[nH]2)n1C
InChIKey: GIIXTUXQAGZTEP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.44, ALogP 3.66, HBA 6, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): CC(C)CCn1c(Sc2nc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FNGLLPPNVFOTGL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 1, PSA 98.71, QED 0.57
Compound (SMILES): CCn1c(=O)n(C)c(=O)n([C@@H](Cc2ccccc2)C(N)=O)c1=O
InChIKey: ACXXKDRWUSHFJW-NSHDSACASA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP -1, HBA 7, HBD 1, PSA 109.09, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)o1
InChIKey: AYGOPVWFLVEGFG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.51, ALogP 4.83, HBA 5, HBD 1, PSA 69.17, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1
InChIKey: HYLDDMWTWVBQAB-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 402.52, ALogP 0.34, HBA 5, HBD 0, PSA 90.47, QED 0.68
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1
InChIKey: RZQYWJQMZSMMRK-DUTPZCPISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.51, ALogP 1.17, HBA 6, HBD 3, PSA 143.19, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4C)cc3)CC2)cc1
InChIKey: XIZBVAXPDNAUGL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.55, ALogP 4.28, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): c1ccc(-c2n[nH]nc2-c2ccccc2)cc1
InChIKey: UAPNUNDZDVNTDQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccc(Br)cc4)cc(N)n3n2)cc1
InChIKey: LHNPEHXHXPQMFY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.26, ALogP 4.72, HBA 4, HBD 1, PSA 56.21, QED 0.55
Compound (SMILES): CCCCN(C)C(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: HAIXTERLJBWOOJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.53, ALogP 3.36, HBA 5, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): CC1CCN(CCOCCOc2ccccc2Br)CC1
InChIKey: NYMYVLUXWITKLK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.28, ALogP 3.58, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): CC(C)CC1(C)N=C(S)C(c2ccccc2)=N1
InChIKey: JRBMSLQIKQUXAL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.38, ALogP 3.58, HBA 2, HBD 1, PSA 24.72, QED 0.79
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(C(=O)c1ccccn1)c1ccccc1
InChIKey: HZLVNLDABBFDQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.48, ALogP 3.96, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1cccc(Cl)c1
InChIKey: RLRJZOHJBHQUJQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.51, ALogP 2.9, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1
InChIKey: VIVMQQYSOXXQFG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.79, ALogP 4.08, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC(C)c3ccccc3)c(=O)c2c1
InChIKey: PSAIVCLCBCIEGP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.54, ALogP 4.13, HBA 4, HBD 3, PSA 108.13, QED 0.4
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: CVOMEMHGDKWDTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.54, ALogP 3.26, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1
InChIKey: GZRGHDIUPMPHCB-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 254.28, ALogP 3.88, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(CC(O)COCC2CCCO2)CC1
InChIKey: AQNYNIZCMUXTEO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 486.94, ALogP 2.22, HBA 6, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccccc1
InChIKey: QCBAMHXJXBGAQB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18305 nM (pChEMBL 4.739999771118164)
Descriptors: MW 237.26, ALogP 4.29, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O
InChIKey: WQHLPOKIERODEL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.54, ALogP 2.69, HBA 7, HBD 1, PSA 94.47, QED 0.66
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: RREAUUZLFGDDSC-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.28, ALogP 5.82, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): Cc1nc(S)c2ccccc2n1
InChIKey: MPFMDBDLIURSOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 176.24, ALogP 2.23, HBA 3, HBD 1, PSA 25.78, QED 0.49
Compound (SMILES): CCn1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21
InChIKey: OQLDFIWMMICKNW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.43, ALogP 1.93, HBA 8, HBD 1, PSA 108.75, QED 0.6
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2cc1O
InChIKey: FHXPMVSPXCLEJN-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 9339 nM (pChEMBL 5.03000020980835)
Descriptors: MW 390.44, ALogP 5.34, HBA 6, HBD 1, PSA 89.36, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: LTVYERIRJIZPAP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.47, ALogP 4.61, HBA 6, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2nccs2)c1C
InChIKey: FGWRMUOPHJCPHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.39, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CC(C)Cc1cc(-c2ccco2)c(C#N)c(N)n1
InChIKey: NRWFPAUHGLPWBR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.29, ALogP 2.99, HBA 4, HBD 1, PSA 75.84, QED 0.9
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NCc1ccco1
InChIKey: XKVLNQMFLCZQFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.47, ALogP 1.98, HBA 7, HBD 2, PSA 123.55, QED 0.43
Compound (SMILES): CC(C)(C)[C@H]1C=C(C(=O)Nc2ccccc2)O[C@@H](OCc2ccc(CO)cc2)C1
InChIKey: NIXQRTKMJXXOKQ-SIKLNZKXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.63, HBA 4, HBD 2, PSA 67.79, QED 0.75
Compound (SMILES): COc1ccc(-n2cnnc2SCc2ncc(-c3ccccc3)o2)cc1
InChIKey: LOQVIYVXUBFSRQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 4.22, HBA 7, HBD 0, PSA 65.97, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1
InChIKey: NXZAFQBDKMEFEU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.28, ALogP 3.5, HBA 4, HBD 2, PSA 68.82, QED 0.89
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: IIDRDWMBFNDXAC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.8, ALogP 4.72, HBA 4, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)N3CCN(c4ccccn4)CC3)C2c2ccc(F)cc2)cc1
InChIKey: UDHIIIBRTDAAHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.56, ALogP 4.06, HBA 5, HBD 0, PSA 65.98, QED 0.54
Compound (SMILES): Cc1nc2nc(COc3ccccc3)nn2c(C)c1Cl
InChIKey: VPKFJJXIQLLIRN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.74, ALogP 2.97, HBA 5, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): N#Cc1ccccc1NC(=O)COc1c(Br)cc(Br)c2cccnc12
InChIKey: BZSRLWRYILGATR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.11, ALogP 4.65, HBA 4, HBD 1, PSA 75.01, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1
InChIKey: DJXQVKSZAICZEW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.41, ALogP 2.48, HBA 8, HBD 2, PSA 111.11, QED 0.55
Compound (SMILES): CCCCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)O
InChIKey: UWWDQNXVCUNXSL-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 301.36, ALogP 1.62, HBA 4, HBD 2, PSA 92.7, QED 0.76
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: DLTOFXIDIBBGEF-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 368.44, ALogP 5.09, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C1(Nc3c-2c(C)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIKey: KRLREJIMJXTRFO-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 438.49, ALogP 4.49, HBA 6, HBD 2, PSA 77.41, QED 0.49
Compound (SMILES): Cc1ccc(SCC(=O)N2N=CCC2c2ccccc2)cc1
InChIKey: XKOSPQCGTDSZJZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.42, ALogP 4.05, HBA 3, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O
InChIKey: MDYNVKNLFNKQJO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.56, ALogP 2.47, HBA 7, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-n2cnnn2)cc1)C1CCC1
InChIKey: RUSZWJCTEFVRHG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.27, ALogP 1.4, HBA 5, HBD 1, PSA 72.7, QED 0.88
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: CZNODIWGYRGBJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.49, ALogP 3.78, HBA 6, HBD 0, PSA 92.95, QED 0.4
Compound (SMILES): CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12
InChIKey: AYBQHIDQEUQFOJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 295.34, ALogP 3.43, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2cccs2)c(NC(C)=O)s1
InChIKey: RCKMEVFXBIWMSL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.46, ALogP 4.09, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1
InChIKey: DZLOHEOHWICNIL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.82, ALogP 4, HBA 4, HBD 0, PSA 48.06, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1
InChIKey: WOHNZUKWDTUBBO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.46, ALogP 2.58, HBA 8, HBD 0, PSA 78.37, QED 0.45
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nccn3Cc3ccc(F)cc3)sc2c1
InChIKey: ACFANDFHBOVSNA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.52, ALogP 4.72, HBA 6, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): C[C@@H](CN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1
InChIKey: NVKZIUMMKQLOEZ-MXSCXNJPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.7, ALogP 4.77, HBA 5, HBD 2, PSA 68.17, QED 0.49
Compound (SMILES): c1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: CGLIDRNLWKCDLU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.41, ALogP 5.13, HBA 4, HBD 0, PSA 43.08, QED 0.45