lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CO1
InChIKey: OQDQZXPQRMYTFU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.43, ALogP 1.84, HBA 6, HBD 3, PSA 97.47, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCCC1
InChIKey: UDSVOHWDGMFOHN-HWKANZROSA-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 252.29, ALogP 2.29, HBA 4, HBD 0, PSA 63.45, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIKey: UZACIWIZHXODOX-IBGZPJMESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 561.6, ALogP 2.83, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nc(O)cc(C)c1C#N
InChIKey: MFQIKVMNEDPWQM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.53, ALogP 3.97, HBA 8, HBD 3, PSA 133.57, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1
InChIKey: SELMPWQVFBNUPC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 464.62, ALogP 4.15, HBA 5, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(F)cc3)cccc2c1=O
InChIKey: PHFGXOPYMIHUAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.42, ALogP 4.7, HBA 5, HBD 1, PSA 85.61, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)CC1
InChIKey: ZIQOTPFVJFBXON-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 457.57, ALogP 5, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: CRDOCKYBJLPVJK-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 302.33, ALogP 1.82, HBA 5, HBD 1, PSA 71.78, QED 0.82
Compound (SMILES): CCCOc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: RNRQDNIUQFKRIJ-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 417.91, ALogP 5.29, HBA 4, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): Fc1ccc(Cn2nnnc2CN2CCN(C3CCCCC3)CC2)cc1
InChIKey: JRAIDRGFUMJFMZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.47, ALogP 2.31, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1F
InChIKey: DDTVMGXPRLTIAJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 393.48, ALogP 3.51, HBA 3, HBD 2, PSA 82.27, QED 0.83
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccncc2)cc1
InChIKey: LPOJLOHGSGCWLM-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 486.57, ALogP 4.59, HBA 5, HBD 1, PSA 91.84, QED 0.42
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3cccnc3)no2)cc1
InChIKey: RMXSQFGUZZHXRB-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 365.43, ALogP 3.77, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): CCc1ccccc1NC(=O)c1nnn(Cc2ccc(Cl)cc2)c1N
InChIKey: BLAXJKRHTDOHKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.83, ALogP 3.38, HBA 5, HBD 2, PSA 85.83, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1OC(F)F)c1oc2ccccc2c1COc1ccccc1
InChIKey: VIJOXXARTLZMMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.39, ALogP 5.87, HBA 4, HBD 1, PSA 60.7, QED 0.41
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21
InChIKey: OEOBDIBAGJRHBM-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 490.61, ALogP 2.43, HBA 8, HBD 1, PSA 102.76, QED 0.46
Compound (SMILES): N=C(CS(=O)(=O)c1ccccn1)NOC(=O)c1ccccc1Cl
InChIKey: YXVTVIXYGSZUGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.79, ALogP 1.85, HBA 6, HBD 2, PSA 109.21, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1nonc1NC(C)=O
InChIKey: YZRUUIHQZGMGME-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 415.48, ALogP 2.65, HBA 9, HBD 2, PSA 127.83, QED 0.56
Compound (SMILES): CCOC(=O)C(NC(C)=O)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIKey: KBOOPBXNYAWVLM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.33, ALogP 0.92, HBA 5, HBD 2, PSA 101.57, QED 0.57
Compound (SMILES): CCC(=O)NC(Nc1ncc(C)s1)(C(=O)OC)C(F)(F)F
InChIKey: ISFOVPKSDHNHOV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.31, ALogP 1.82, HBA 6, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(-c3nccc4ccccc34)oc2-c2ccccc2)cc1
InChIKey: IOAOVPFXAIBMCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 6.53, HBA 3, HBD 0, PSA 38.92, QED 0.37
Compound (SMILES): CCC(C)N=C(S)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: RUJKTSSBRVCSAY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.46, ALogP 3.3, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2coc(=O)c3ccccc23)c1
InChIKey: SXHPLYFPNWDSTE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.35, ALogP 2.74, HBA 5, HBD 1, PSA 77.77, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S+]([O-])C3)c1OC
InChIKey: XUOYDNCHZBPNIY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.51, ALogP 3.52, HBA 6, HBD 1, PSA 88.44, QED 0.63
Compound (SMILES): CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: VVMUYWMRWCKYQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.51, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc(-c4ccccc4)cc3)n2C)n(C)c1=O
InChIKey: OVKAHFHFOMUZMI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.39, ALogP 2.43, HBA 7, HBD 0, PSA 71.05, QED 0.56
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(C(F)(F)F)cc2)c2ccccc21)c1cccs1
InChIKey: INXUBZZTSFBATM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 460.55, ALogP 6.44, HBA 4, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Cl)cc1Cl
InChIKey: POKZHCQXNPREEI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 479.41, ALogP 5.61, HBA 7, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1.[Br-]
InChIKey: RLFLGSAWRHTIPT-UHFFFAOYSA-M
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.31, ALogP 2.03, HBA 3, HBD 0, PSA 47.25, QED 0.47
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2ccccc2F)s1
InChIKey: VJPVYTCBVKLUMH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 2.75, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): Cc1csc(NC(=O)CSc2ncn(-c3ccccc3)n2)n1
InChIKey: XTLJFPWIEXRVRS-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 331.43, ALogP 2.76, HBA 7, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cc1cc[n+](CCC(=O)O)c2ccccc12.[Br-]
InChIKey: GXDRXHMZEOHKLM-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 216.26, ALogP 1.91, HBA 1, HBD 1, PSA 41.18, QED 0.8
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc(COc2c(F)cccc2F)on1
InChIKey: YDEZOBQZMGRAFB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.33, ALogP 3.19, HBA 6, HBD 1, PSA 82.82, QED 0.7
Compound (SMILES): COc1ccc(-c2nnn(Cc3ccccc3)n2)cc1OC
InChIKey: ZZHCVBLOTYKJRE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.33, ALogP 2.41, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): CN(C)c1ccc(C(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: XKENEBBNLDNBCT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.98, ALogP 3.06, HBA 9, HBD 1, PSA 97.64, QED 0.52
Compound (SMILES): CCCCCSc1nnc(-c2cc(Br)ccc2N)c(O)n1
InChIKey: FJJKQLFAHYKCNS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.29, ALogP 3.87, HBA 6, HBD 2, PSA 84.92, QED 0.46
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3cccc(F)c3)c2C(=O)Nc2ccc(OCC)cc2)C1
InChIKey: BPKFBLXCMKDRGG-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 497.59, ALogP 5.66, HBA 6, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): COc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1
InChIKey: HGOOYRMIPRDGGV-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 425.56, ALogP 3.31, HBA 7, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(OC)c(OC)c3)n2)cc1
InChIKey: YICNPBAPSWUJLA-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 395.42, ALogP 2.57, HBA 7, HBD 1, PSA 91.68, QED 0.66
Compound (SMILES): O=S(=O)(NCc1ccncc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: ZZWPVDJUTSXSOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.51, ALogP 1.02, HBA 6, HBD 2, PSA 114.46, QED 0.67
Compound (SMILES): CC(C)Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1
InChIKey: HRRDYLFFGXEPIH-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 331.39, ALogP 2.97, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: HEVAISJKFSCVHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.82, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): CCOc1cc(C)c(S(=O)(=O)NC2CCCCC2)cc1C
InChIKey: NLTZYYGJAAYHIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.45, ALogP 3.31, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): CN(C)/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1
InChIKey: JFMXGJMLYHUYNS-FOWTUZBSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 2.79, HBA 5, HBD 0, PSA 79.05, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1O)c1cccs1
InChIKey: AGIKJZQUWBCKKA-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 312.35, ALogP 2.68, HBA 4, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): CSc1cc(-c2ccccc2)nc(O)c1C#N
InChIKey: LMJDNUBVFKYAGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.3, ALogP 3.05, HBA 4, HBD 1, PSA 56.91, QED 0.82
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12
InChIKey: RUIGHYROBQVHSE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 606.72, ALogP 6.23, HBA 7, HBD 1, PSA 105.77, QED 0.22
Compound (SMILES): O=C(CSc1nc[nH]n1)NCCc1ccccc1
InChIKey: LPWMPADBVHXNTF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.34, ALogP 1.26, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(C)NC(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIKey: AVXPNSQGAZKNTP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.27, ALogP 4.2, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JQXNXDRSRZITLS-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.47, ALogP 3.44, HBA 6, HBD 1, PSA 118.85, QED 0.42
Compound (SMILES): O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCCC1
InChIKey: DWJZGTNNROOOQQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.35, ALogP 3.44, HBA 5, HBD 0, PSA 63.39, QED 0.69
Compound (SMILES): CCOC(=O)C[n+]1c2n(c3ccccc31)CC(O)CS2.[I-]
InChIKey: SHEHLZPOTSINDW-UHFFFAOYSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6531 nM (pChEMBL 5.179999828338623)
Descriptors: MW 293.37, ALogP 0.96, HBA 5, HBD 1, PSA 55.34, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sc4ccccc4c32)c1
InChIKey: QPPSZKRTTDPGNL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 491.96, ALogP 4.67, HBA 7, HBD 1, PSA 82.33, QED 0.39
Compound (SMILES): COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCc1ccccc1
InChIKey: HNCCYCPTXKKMBW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.4, ALogP 3.22, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: YFNOVUYCPACICD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.39, ALogP 5.9, HBA 5, HBD 2, PSA 79.78, QED 0.23
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)c1
InChIKey: PWKOZRGAKTZCHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 3.47, HBA 3, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): O=C(COC(=O)c1cnc(O)nc1O)Nc1ccccc1F
InChIKey: ZESOJPGBVTZZKZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 307.24, ALogP 0.82, HBA 7, HBD 3, PSA 121.64, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CC#N)cc1OC
InChIKey: FQSFOQOBZIALFQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.23, ALogP 1.56, HBA 4, HBD 1, PSA 71.35, QED 0.84
Compound (SMILES): CCCC(=O)NC1=C(C#N)C2(CCCCC2)Cc2ccccc21
InChIKey: YBXHRGXOWRUNTD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.43, ALogP 4.34, HBA 2, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCCC3)c(C)o2)cc1
InChIKey: GIIOAEXDWXJUKM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.51, ALogP 3.66, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): CCOC(=O)C(C)Sc1ncc(-c2ccc(Cl)cc2)cn1
InChIKey: OJPNKQSLSRVERW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.82, ALogP 3.84, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): CSc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: XNQSCZPDOBRILD-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 268.34, ALogP 4.13, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC(C)Cc1c(C#N)c(S)nc2c1CCCC2
InChIKey: MTTRFZQQCCNCFR-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 246.38, ALogP 3.32, HBA 3, HBD 1, PSA 36.68, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc[nH]1
InChIKey: OTVNXYQKOLOLGW-HWKANZROSA-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 241.25, ALogP 2.64, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1
InChIKey: VCIQGLKXHHUOOL-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 314.2, ALogP 3.76, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: VHXFGXNWYCFAJL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 510.6, ALogP 3.4, HBA 8, HBD 2, PSA 127.35, QED 0.33
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)N3CCCCC3)o2)cc1
InChIKey: MXARPAXHTWCMQO-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 347.44, ALogP 2.77, HBA 6, HBD 0, PSA 68.46, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1
InChIKey: GQJDOTJTDYSXJW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.49, ALogP 4.94, HBA 6, HBD 0, PSA 61.19, QED 0.59
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)N3CCCC3)c(O)nc12
InChIKey: GSGOLUZWFWJVFX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.43, ALogP 4.06, HBA 4, HBD 1, PSA 69.81, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCOCC3)nc3ccccn3c2=O)cc1
InChIKey: OJORZKVERSHWEO-NBVRZTHBSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.49, ALogP 2.18, HBA 8, HBD 0, PSA 104.77, QED 0.58
Compound (SMILES): CCCCc1nccn1CCn1ccnc1CCCC.Cl
InChIKey: WKENFTGFSKUXGI-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.41, ALogP 3.47, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2C(=S)NC(=O)C2CC(C)C)c1C
InChIKey: UAWXOIGLGGWPNG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.52, ALogP 2.74, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)C3CCCCC3)cc2N)cc1
InChIKey: ZZMLKVFSBMETBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.44, ALogP 2.2, HBA 8, HBD 1, PSA 113.51, QED 0.79
Compound (SMILES): CCc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3
InChIKey: SHVQDYUDVRFCFR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.53, ALogP 4.13, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)N(Cc4ccccc4)C(C)C)CC3)ccc21
InChIKey: DADPPNKSPTYDFJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.66, ALogP 3.82, HBA 4, HBD 0, PSA 78, QED 0.61
Compound (SMILES): CSc1nc(N)n2nc(-c3ccccc3)cc2n1
InChIKey: VIIDTEVOTIWLQP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.32, ALogP 2.1, HBA 6, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): CCOc1ccc(-c2nc(N)nc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: HDZSINUHPAKULY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.43, ALogP 3.82, HBA 7, HBD 2, PSA 99.72, QED 0.67
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KKGAYVJTSWRPMS-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 267.39, ALogP 2.67, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1
InChIKey: ORBCMIHRHDKNRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.46, ALogP 2.45, HBA 5, HBD 1, PSA 95.91, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC(=O)NC3CCCCC3)c3nc(C)ccc3c2=O)cc1
InChIKey: GIGBLOIZUDQJLV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.51, ALogP 3.69, HBA 5, HBD 1, PSA 81.06, QED 0.64
Compound (SMILES): Cc1csc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)n1
InChIKey: KBJUIEIYGDHCEY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.52, ALogP 1.65, HBA 10, HBD 1, PSA 111.77, QED 0.49
Compound (SMILES): CCCCc1c(C)nc2nc3ccccc3n2c1O
InChIKey: ICIBIODVCOXQSI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.32, ALogP 3.24, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): CCCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12
InChIKey: FPXPKGRYWPJFTD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.47, ALogP 5.07, HBA 5, HBD 1, PSA 98.54, QED 0.24
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(CCO)CC2)cc1OC
InChIKey: XCJCPPSKBDLPAE-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 433.53, ALogP 1.52, HBA 10, HBD 2, PSA 95.59, QED 0.58
Compound (SMILES): CCCc1nc2c(C)ccc(C)c2c(N)c1CC
InChIKey: SSTUPIPLYQHLDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.37, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: ALVMYTXDIDVNBL-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 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CC1CCC(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: XEBMOJZDLAWZAK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.49, ALogP 2.55, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2cc(OC)ccc2OC)c(OC)c1
InChIKey: OYBLRXOWJNQPPG-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 360.36, ALogP 2.76, HBA 7, HBD 0, PSA 80.29, QED 0.53