lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(F)cc1
InChIKey: JDCLNWJYLXPUTD-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94089 nM (pChEMBL 4.026000022888184)
Descriptors: MW 318.33, ALogP 1.17, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc(C)c1
InChIKey: ZJTULTFTBAUONZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.38, ALogP 3.78, HBA 4, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): COc1ccc(CCN=C(S)Nc2ccccc2C)cc1
InChIKey: OFRNGYGCYMOFPU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.43, ALogP 3.94, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIKey: YFCXVHZTMWWKLE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.39, ALogP 3.06, HBA 7, HBD 0, PSA 83.7, QED 0.43
Compound (SMILES): COc1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: KHFMMKQUSXDUFY-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 330.86, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1
InChIKey: CZCVGUGLKANFOV-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.5, ALogP 2.39, HBA 6, HBD 2, PSA 106.23, QED 0.52
Compound (SMILES): CCCn1c(N)c(C(c2ccc(C(=O)OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O
InChIKey: FQYCLQISRBGJTQ-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 477.57, ALogP 2.23, HBA 8, HBD 2, PSA 113.66, QED 0.5
Compound (SMILES): CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1
InChIKey: VUGPLVDLLNMNNX-OAHLLOKOSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.37, ALogP 2.1, HBA 3, HBD 3, PSA 83.22, QED 0.76
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccco3)C(c3cc4ccccc4nc3Cl)C2)cc1
InChIKey: WJBQYTTXMCSWRD-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 5.48, HBA 5, HBD 0, PSA 67.93, QED 0.4
Compound (SMILES): CN(Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(-c2cnccn2)no1
InChIKey: LSOWSAZISWXUGH-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 355.79, ALogP 2.69, HBA 7, HBD 1, PSA 96.62, QED 0.59
Compound (SMILES): O=C(NCCSCc1ccc(Cl)cc1)c1cccs1
InChIKey: FEILJKJZVYRZQM-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 311.86, ALogP 4.06, HBA 3, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Fc1ccccc1OCCCN1CCOCC1
InChIKey: ZKMFTDFVDFOUAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.29, ALogP 1.93, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCOc1ccc(NC(S)=NCc2ccc3[nH]c(C)cc3c2)cc1
InChIKey: RNCUJZICUPVXCV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.46, ALogP 4.77, HBA 2, HBD 3, PSA 49.41, QED 0.36
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc21
InChIKey: UERFTSSINPQVDF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.54, ALogP 2.68, HBA 6, HBD 0, PSA 83.47, QED 0.64
Compound (SMILES): CCC(O)(CC)C(=O)NN(C(=O)CCl)c1ccccc1
InChIKey: LKFXNDFTBNHUDA-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 298.77, ALogP 1.84, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Oc2ncccn2)cc1
InChIKey: POUFCTIUPAXZJZ-DHZHZOJOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.3, ALogP 2.53, HBA 5, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CCN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1ccc(C)c(C)c1
InChIKey: VWAKBHHOLIWNLY-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 378.9, ALogP 5.66, HBA 2, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: HLGVWDSKISYREV-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 281.27, ALogP 2.74, HBA 4, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): C=CCn1c(-c2ccccc2)ccc(C#N)c1=O
InChIKey: WERKLXJPXQLJPJ-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 236.27, ALogP 2.57, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2csc3ccccc23)c1
InChIKey: ZBGPPCBUIFBRNH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.45, ALogP 4.75, HBA 5, HBD 1, PSA 30.71, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1
InChIKey: BDZBDADKDGWRAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.39, ALogP 0.96, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1
InChIKey: JAEYWVFZUPQBQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.5, ALogP 4.02, HBA 3, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): CCCC(=O)NC(=S)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: IUWNVIZFFAAYND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 3.43, HBA 5, HBD 2, PSA 63.25, QED 0.82
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)cc1
InChIKey: FAGSMEDHNALYBX-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 405.94, ALogP 4.62, HBA 7, HBD 2, PSA 79.8, QED 0.44
Compound (SMILES): CC(C)(C)SCCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KUFHZKIYVMHVNR-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 307.87, ALogP 3.15, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): COc1cccc(-n2nc3c(-n4ncc(C#N)c4N)nnc(C)c3c2C)c1
InChIKey: KSYGYPDSABAWNH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.38, ALogP 2.08, HBA 9, HBD 1, PSA 120.46, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1
InChIKey: IHOZZJYLNKMDSJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.44, ALogP 4.13, HBA 8, HBD 1, PSA 103.28, QED 0.46
Compound (SMILES): O=C1CC(c2ccc(OCCCCCOc3ccc(C4CC(=O)NC4=O)cc3)cc2)C(=O)N1
InChIKey: AWTCEAFSXKGJBX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.49, ALogP 2.57, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)ccc1Cl
InChIKey: ZVDXWADOQALJEH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.91, ALogP 3.57, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc(C)cc2)cc1
InChIKey: KWRKHQIZMYNVDN-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 386.4, ALogP 5, HBA 5, HBD 0, PSA 65.74, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)CSc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: CGHVEINUJQJTCO-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 420.56, ALogP 3.6, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1
InChIKey: ZCNDZDGZTZXQNN-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 398.94, ALogP 3.51, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: QFZJXKVFTRRMFR-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 465.6, ALogP 4.89, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): C=C1CCN(C(Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21
InChIKey: XSXHOOKLMNJVEH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.45, ALogP 3.02, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC
InChIKey: AKHQSQBHCZIWSU-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 413.48, ALogP 4.32, HBA 7, HBD 0, PSA 74.83, QED 0.43
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCc2ccccc2C1
InChIKey: YJAFHKJZQVNLBC-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 386.81, ALogP 4.24, HBA 4, HBD 0, PSA 55.57, QED 0.67
Compound (SMILES): Cc1ccc2cc(CN(Cc3cccs3)C(=O)c3ccco3)c3nnnn3c2c1C
InChIKey: FMSOOYVHHXCRID-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 417.49, ALogP 4.39, HBA 7, HBD 0, PSA 76.53, QED 0.42
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4cccc(F)c4)c3nc2c1
InChIKey: CXHZJRFIQCUFSQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.33, ALogP 3, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): COc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1
InChIKey: UZIAQDASWOMRTR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 3.72, HBA 5, HBD 0, PSA 53.72, QED 0.74
Compound (SMILES): CCc1c(C)nc2cc(-c3cccc(Br)c3)nn2c1O
InChIKey: JKYMXZMXKMAMFK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.2, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(OC)c1
InChIKey: NWKRYCAPFRMKPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.38, ALogP 2.76, HBA 7, HBD 1, PSA 92.32, QED 0.74
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(CCO)CC1
InChIKey: XCGITDOAROOJBQ-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 424.53, ALogP 1.61, HBA 7, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2-c2ccc(Cl)cc2)cc1
InChIKey: DKWOJXUFYZVFNU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.83, ALogP 4.1, HBA 5, HBD 1, PSA 39.94, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C(=O)C2CCCCC2)CC1
InChIKey: KVRBRRXJOXQTJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.45, ALogP 2.82, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNCCN1CCNCC1
InChIKey: UAALXVYGZKNODD-LGMDPLHJSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic expression system, the LC3B protein was expressed and purified, and a preliminary screening and verification platform was established using fluorescence polarization experiments to determine the activity of synthesized small compound libraries.The recombinant protein GST-LC3B (final concentration 180 nM, SEQ ID NO: 1) and N-terminal FITC-labeled peptide (SEQ ID NO: 2, final concentration 18 nM) were placed in the FP buffer (50 mM HEPES pH 7.5, 0.1 mg/mL BSA and 1 mM DTT), to which a compound serially diluted with the FP buffer was added. Then the resulting mixture was incubated at 25° C. in the dark. The fluorescence polarization value (PerkinElmer Envision, emission wavelength 480 nm; absorption wavelength 535 nm) was monitored, and the IC50 value was calculated using the GraphPad Prism 6.0 program.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.87, ALogP 1.73, HBA 5, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: CTTGJLPYZZTLOJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 21935 nM (pChEMBL 4.659999847412109)
Descriptors: MW 439.54, ALogP 2.2, HBA 6, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): CC(=O)N1CCC(N(CCN2CCOCC2)C(S)=Nc2cc(C)cc(C)c2)CC1
InChIKey: FRPREFNWYPHUNH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.61, ALogP 2.87, HBA 4, HBD 1, PSA 48.38, QED 0.45
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: ZXLREDGBXLLCOC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.51, ALogP 4.03, HBA 8, HBD 1, PSA 95.07, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1C(=O)OCC(=O)NC(=O)c1cccn1C
InChIKey: FJUXYTXSSDFLTN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.76, ALogP 1.8, HBA 6, HBD 1, PSA 86.63, QED 0.83
Compound (SMILES): Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1
InChIKey: WKLZNTYMDOPBSE-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 255.36, ALogP 3.76, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)C4CCCCC4C3=O)cc21
InChIKey: GSZSALXXHPXCHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.46, ALogP 3.37, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCC4
InChIKey: ILJICEVCHRZSOT-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 268.31, ALogP 3.95, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1
InChIKey: PFLVVEJGYCXRAT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 556.62, ALogP 3.47, HBA 8, HBD 2, PSA 127.68, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: LKNLFELKMGUFRV-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 394.41, ALogP 1.52, HBA 7, HBD 1, PSA 126, QED 0.6
Compound (SMILES): Cc1ccccc1-n1nc2c(c1NC(=O)/C=C\c1ccc3c(c1)OCO3)CSC2
InChIKey: MYAZHACNXHGTBQ-CLFYSBASSA-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 405.48, ALogP 4.31, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)c1cccc(Cl)c1
InChIKey: JGQGEDMVERARQZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.73, ALogP 2.95, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(OC)c2)C1=O
InChIKey: OGPPFBNXBNVDLK-BJMVGYQFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 354.75, ALogP 1.42, HBA 6, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21
InChIKey: OISRYUZWHSXJLE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 340.43, ALogP 2.61, HBA 5, HBD 0, PSA 59.61, QED 0.69
Compound (SMILES): N#CC12CCCCC1CC1CCCCC1(C#N)N2CCO
InChIKey: RNEWHZODATUFLG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.41, ALogP 2.59, HBA 4, HBD 1, PSA 71.05, QED 0.85
Compound (SMILES): O=C(O)CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1
InChIKey: FISREIYQPPRMNE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.39, ALogP 3.73, HBA 7, HBD 2, PSA 93.18, QED 0.54
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: PNBZQZXPNHSYHK-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 358.46, ALogP 3.09, HBA 5, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): CCc1sc(C(=O)NCc2cc(C)n(C)n2)cc1Br
InChIKey: UVWOUPUKAMEOCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.26, ALogP 3.04, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1noc(C)c1COC(=O)CCN1c2ccccc2Sc2ccccc21
InChIKey: BHUNAONCKHLKJX-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 380.47, ALogP 5.03, HBA 6, HBD 0, PSA 55.57, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1C)C(=O)c1ccccc1[S+]2[O-]
InChIKey: YJUKXMOXXQATBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 4.5, HBA 4, HBD 0, PSA 69.67, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc(O)c2)c1
InChIKey: RFXPFBZOISMUJH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.37, ALogP 3.17, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1ccc(Cl)cc1
InChIKey: OUOUNLHYWPJHRR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.79, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CCOc1cccc(OCCCCN2CCCCC2)c1
InChIKey: NORFVNWVMVAAPA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.41, ALogP 3.73, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2ccco2)ccc1-n1cnnn1
InChIKey: YYIJYIFHVLDCMP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.5, ALogP 2.96, HBA 8, HBD 0, PSA 103.35, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2Cl)no1
InChIKey: QYADGFZZLAELGI-VOTSOKGWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.7, ALogP 3.29, HBA 3, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: RXXAIWPYSNDLAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.37, ALogP 1.3, HBA 5, HBD 3, PSA 92.6, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: AHKBVKBORGCUET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.54, ALogP 3.33, HBA 7, HBD 3, PSA 121.28, QED 0.38
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIKey: NXHAXIRXWHSYTI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.39, ALogP 3.05, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)C2COc3ccccc3O2)o1
InChIKey: AJBIHCPKMNRYIF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.54, HBA 6, HBD 1, PSA 94.15, QED 0.54
Compound (SMILES): CC(Nc1oc(-c2ccco2)nc1C#N)c1ccccc1
InChIKey: ZKPMZIARYJWEMD-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 279.3, ALogP 3.98, HBA 5, HBD 1, PSA 74.99, QED 0.78
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1c(F)cccc1Cl
InChIKey: LMBGBDODUXOJQH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.87, ALogP 4.29, HBA 5, HBD 0, PSA 60.48, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2C)cc(OC)c1OC
InChIKey: FGVKOLBONMYSQT-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 481.53, ALogP 3.54, HBA 10, HBD 2, PSA 120.62, QED 0.29
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: OLDYQOUBVJSTTO-DTQAZKPQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.48, HBA 5, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
InChIKey: CCUXUWMJOOIWPY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 1.72, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): CC(C)Cn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc2c1=O
InChIKey: NHLMRAUJPLKCSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 2.43, HBA 7, HBD 2, PSA 124.15, QED 0.42
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1Cc1ccco1
InChIKey: XFCUMZNELPNLED-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 406.23, ALogP 4.14, HBA 6, HBD 0, PSA 74.58, QED 0.45
Compound (SMILES): CN(C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1
InChIKey: WAEGDYMFQVNMIF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 56950 nM (pChEMBL 4.25)
Descriptors: MW 296.4, ALogP 3.74, HBA 5, HBD 0, PSA 44.85, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(F)cc2)cc1
InChIKey: SBPOQIAUJJWJBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.28, ALogP 3.43, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: AUVHRRCNRBLOHM-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 323.85, ALogP 3.4, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COCCNC(=O)COC(=O)/C=C/c1cnc2ccccc2n1
InChIKey: LNFRHKPJZHCZOS-VOTSOKGWSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.33, ALogP 0.95, HBA 6, HBD 1, PSA 90.41, QED 0.46
Compound (SMILES): CC(c1ccccc1)C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: NOCKQMOIGSIBGQ-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 282.37, ALogP 2.54, HBA 5, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): CCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21
InChIKey: FFNDQAITXYXHQB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.07, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)coc23)CC1
InChIKey: HNJGSVLTNYDANM-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 394.47, ALogP 3.31, HBA 6, HBD 1, PSA 66.15, QED 0.72