lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)N2CCCC2)cc1
InChIKey: BLIXWZFFENEIAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.5, ALogP 1.78, HBA 10, HBD 2, PSA 126.49, QED 0.53
Compound (SMILES): CN(C)C(=O)CSc1cccc2cccnc12
InChIKey: HHEWMYPQRDVRNJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.34, ALogP 2.42, HBA 3, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COCCNc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12
InChIKey: DLKJWECDRSYIQK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 362.41, ALogP 4.26, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(C)CC2)c1C
InChIKey: ZGVVIDFNOLEKRA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.56, ALogP 5.43, HBA 5, HBD 1, PSA 58.37, QED 0.61
Compound (SMILES): Cn1c(SCc2ccccc2Cl)nc2ccccc21
InChIKey: NVYGKARQHVSBCW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.8, ALogP 4.52, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1.[Br-]
InChIKey: JRJPQFLDSOKTHD-UHFFFAOYSA-M
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 280.3, ALogP 2.27, HBA 3, HBD 0, PSA 51.16, QED 0.42
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1nccs1
InChIKey: IOMXCGDXEUDZAK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.3, ALogP 4.42, HBA 5, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: UKXAPHVPTGSURU-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the binding of Siah-1 and a peptide ligand via a fluorescence polarization assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1826, AID2127, AID2141]
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 507.59, ALogP 4.05, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): COc1ccc(CCN2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1OC
InChIKey: SZHGLMJEJIFCDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.44, ALogP 2.11, HBA 8, HBD 2, PSA 110.8, QED 0.64
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccncc2)cc1
InChIKey: CONAQJDRZKBNQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.45, ALogP 4.72, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)O)ccc23)cc1
InChIKey: GRCOJEJDUKRHCS-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 340.33, ALogP 3.32, HBA 5, HBD 1, PSA 85.97, QED 0.72
Compound (SMILES): Cc1cccc(NC(c2ccc(O)cc2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: GHAJWLCLZNLXNM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.44, ALogP 4.86, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: CTMZDJCUFCZFIU-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 432.54, ALogP 3.38, HBA 5, HBD 1, PSA 88.85, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIKey: GYRQGRCMLVJASH-IBGZPJMESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.52, ALogP 3.65, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): C=CCNc1ncnc2c1cnn2-c1cccc(C)c1
InChIKey: PHOZAMMLEUTDLK-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 265.32, ALogP 2.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FTEXUKBBTMVUEE-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 482.99, ALogP 1.82, HBA 5, HBD 1, PSA 107.1, QED 0.66
Compound (SMILES): Clc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c(Cl)c1
InChIKey: MQSQLTGNCDECIW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.28, ALogP 4.56, HBA 7, HBD 0, PSA 60.9, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1cccnc1
InChIKey: ABDRWVXMRXKUCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.42, ALogP 3.4, HBA 6, HBD 2, PSA 114.23, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(C)nc1C1CCN(C(=O)OCC)CC1
InChIKey: VLQYOVWZDDQTOD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.42, ALogP 2.96, HBA 6, HBD 0, PSA 68.73, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c1
InChIKey: XPBKNAHKULWJSX-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 420.47, ALogP 4.07, HBA 6, HBD 1, PSA 91.86, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1
InChIKey: VCBWJDWXAWWSMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.78, ALogP 4.49, HBA 5, HBD 1, PSA 71.08, QED 0.74
Compound (SMILES): COc1ccc(CNCC(O)COc2cccc3c2OC(C)(C)C3)cc1.Cl
InChIKey: DKQDEHYGJOJOPN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.45, ALogP 2.94, HBA 5, HBD 2, PSA 59.95, QED 0.76
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2
InChIKey: BIGNVHWTMKJIKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.33, ALogP 3.17, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: AJNXREZTYLMNJQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.38, ALogP 3.55, HBA 4, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CCOc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)ccc1OCC(=O)N1CCOCC1
InChIKey: VCBOOXDCPODSFF-SOFGYWHQSA-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 452.58, ALogP 4.72, HBA 6, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c1.O=C(O)C(=O)O
InChIKey: SJMCPQUKEYYDLF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.58, ALogP 3.63, HBA 6, HBD 0, PSA 60.47, QED 0.54
Compound (SMILES): O=C1NC(=S)S/C1=C\c1nc2ccccc2[nH]1
InChIKey: ZOFYTPANVOIEDF-YVMONPNESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.33, ALogP 2.05, HBA 4, HBD 2, PSA 57.78, QED 0.61
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(OC)cc3)nc2C#N)cc1
InChIKey: QZTRFKCNOMGWIX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.34, ALogP 3.97, HBA 6, HBD 1, PSA 80.31, QED 0.77
Compound (SMILES): COc1cc(CC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIKey: HDEQEOJNEUMTED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.43, ALogP 1.6, HBA 8, HBD 2, PSA 126.18, QED 0.6
Compound (SMILES): COCCN=C(S)N1CCc2cc(OC)c(OC)cc2C1COc1cc(C)cc(C)c1
InChIKey: ZEMQTQURVVUXAR-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 444.6, ALogP 4.23, HBA 5, HBD 1, PSA 52.52, QED 0.29
Compound (SMILES): Cc1ccc(O)c(Nc2ncnc3ccc([N+](=O)[O-])cc23)c1.Cl
InChIKey: HKQRWVWRZLRXON-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 13751 nM (pChEMBL 4.860000133514404)
Descriptors: MW 296.29, ALogP 3.3, HBA 6, HBD 2, PSA 101.18, QED 0.44
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2)noc1C
InChIKey: GVRGOONJGSYBJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 4.48, HBA 5, HBD 1, PSA 85.19, QED 0.41
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: NBPIVZCAUUWNER-AGJFMPELSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.35, ALogP 4.05, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1
InChIKey: WMYXHCXXOQSYGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.48, ALogP 2.74, HBA 8, HBD 2, PSA 102.05, QED 0.6
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN(CC)CC)C(S)=NCc3ccco3)cc2c1
InChIKey: TUSBJJJBEKYPNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.61, ALogP 4.73, HBA 5, HBD 2, PSA 65.1, QED 0.27
Compound (SMILES): CC(=O)Nc1sc(/C(C#N)=C\c2cccc(Cl)c2)nc1-c1ccc(C)cc1
InChIKey: WUOTXVCAEYQIGW-YVLHZVERSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.9, ALogP 5.79, HBA 4, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): O=C1c2cccc(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)c2CCN1Cc1ccccc1
InChIKey: XRTUFOSKWSYDIT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.63, ALogP 5.84, HBA 5, HBD 0, PSA 62.21, QED 0.3
Compound (SMILES): COc1ccc(/C=C2/Sc3ccc(C(=O)N4CCc5ccccc5C4)cc3NC2=O)cc1
InChIKey: CFGMNBVSMGXJIC-ZVHZXABRSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1651 nM (pChEMBL 5.78000020980835)
Descriptors: MW 442.54, ALogP 4.98, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)C1COc2ccccc2O1
InChIKey: PUBRQNLMIFLJBW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.28, ALogP 2.34, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: MRQHSYUQPCWNJN-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 333.41, ALogP 4.04, HBA 5, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: DRRVAPPLSGUWQJ-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 482.59, ALogP 5.07, HBA 8, HBD 1, PSA 93.1, QED 0.3
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NYHVPBDVLVTAGW-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 284.15, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Nc1cc(-c2cccc(Br)c2)nn1Cc1ccccc1
InChIKey: MZLZAPCURITIDY-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 328.21, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccco3)nn2c1O
InChIKey: JYXFYMLWXHYQKC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.26, ALogP 1.11, HBA 8, HBD 1, PSA 102.75, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIKey: QLNDODCQERLOMO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.48, ALogP 5.56, HBA 3, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: QCWKCHFWZWFXTJ-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 473.6, ALogP 4.43, HBA 6, HBD 3, PSA 90.41, QED 0.27
Compound (SMILES): COc1cc2ncc(C(=O)NCCc3ccccc3)c(O)c2cc1OC
InChIKey: LYZFGDFDUIGTCO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 2.93, HBA 5, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): CCC(C)(C)C1CCC2(CC1)N=C(S)N(c1ccccc1)N2
InChIKey: GFWVAGCRUPZPOC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.5, ALogP 4.62, HBA 3, HBD 2, PSA 27.63, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)cc1
InChIKey: LOGNWPIEVNCXNP-UHFFFAOYSA-N
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 = 3824 nM (pChEMBL 5.420000076293945)
Descriptors: MW 268.27, ALogP 3.14, HBA 4, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4Cl)nc(O)c3C2c2ccncc2)CCC1
InChIKey: HCZGIEJMGVQKRJ-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 450.95, ALogP 5.74, HBA 7, HBD 2, PSA 91.49, QED 0.39
Compound (SMILES): COc1ccc(Oc2nc(SC)nc3ccsc23)cc1
InChIKey: VTNHOKYMZDRTPA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.4, ALogP 4.21, HBA 6, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F
InChIKey: BWUMIENFMYXANZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.34, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1
InChIKey: HUURWOFXPVAULD-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 403.48, ALogP 5.08, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): CCOc1ccc2nc(Nc3nc4ccc(NC(C)=O)cc4s3)sc2c1
InChIKey: SYIIIVWREFXBGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.49, ALogP 5.01, HBA 7, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): CCC(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: VGHUNHMCOJGJSJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.31, ALogP 3.61, HBA 4, HBD 0, PSA 52.08, QED 0.54
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1cccc(C)c1
InChIKey: GOYOQMUFKHRMDA-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 269.3, ALogP 3.38, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): Cc1cnc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cn1
InChIKey: YTDJZDFCWZEZJZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.36, ALogP 1.3, HBA 7, HBD 0, PSA 81.1, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(C)c(CC(=O)c3ccc(Br)cc3)c(C)c2C#N)c1C
InChIKey: SLQQEMUKTPBLMH-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 522.47, ALogP 6.11, HBA 5, HBD 1, PSA 82.85, QED 0.3
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC2(CC1)OCCO2
InChIKey: BNZZNWFNGCLSBK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.33, ALogP 1.15, HBA 6, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C(C(=O)c4ccccc4)C=CN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1
InChIKey: LDDJGQKLJHFNQV-CWTOASCOSA-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 522.99, ALogP 5.03, HBA 5, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CNWKXNSKCYUCHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.53, ALogP 3.86, HBA 5, HBD 3, PSA 92.35, QED 0.32
Compound (SMILES): Cc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1
InChIKey: CRRDAXPCCFEKBN-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 357.45, ALogP 6.05, HBA 3, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccccc2)cn(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: BTWTVDCLIHVMOE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 355.22, ALogP 4.74, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: VVDLSMYLMOEYEG-IZZDOVSWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 407.27, ALogP 4.99, HBA 3, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): CC(C)SC1=NC(/C=C/c2c(Cl)cccc2Cl)=CC(C)(C)N1
InChIKey: JXIOCQTVUSXBEH-CMDGGOBGSA-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 355.33, ALogP 5.77, HBA 3, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NCKTULMHFPQZGF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.52, ALogP 2.55, HBA 6, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCOCC3)c3ccccc23)cc1
InChIKey: JMKCRYLIQIJGLY-DHZHZOJOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.51, ALogP 3.24, HBA 6, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): Cc1cc(C(=O)NNc2ccc(C)c(C)c2)no1
InChIKey: KZSDKSXIOMQLTI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.28, ALogP 2.36, HBA 4, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIKey: IGBFDMWQCSCKOV-LPYMAVHISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.5, ALogP 3.63, HBA 5, HBD 3, PSA 120.74, QED 0.37
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1
InChIKey: QIHXMBJALJURIC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.54, ALogP 2.75, HBA 8, HBD 1, PSA 110.72, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: HZNFDKGSXFYOQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 455.48, ALogP 5.34, HBA 5, HBD 1, PSA 72.47, QED 0.28
Compound (SMILES): COc1ccccc1-n1c(=S)sc2c(=O)n(Cc3ccco3)c(SC)nc21
InChIKey: VTZVLNSPVWFCSL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.54, ALogP 4.35, HBA 9, HBD 0, PSA 62.19, QED 0.27
Compound (SMILES): Cc1nc(S)c(C#N)c2c1CCCC2
InChIKey: NBBIVWBHKOGCDQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.3, ALogP 2.43, HBA 3, HBD 1, PSA 36.68, QED 0.66
Compound (SMILES): O=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Br)cc1
InChIKey: VTXFWUKUUNQBRX-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 476.71, ALogP 5.68, HBA 5, HBD 0, PSA 47.78, QED 0.35
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
InChIKey: IEZWOCMXODGOBQ-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 471.63, ALogP 5.69, HBA 5, HBD 0, PSA 53.51, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: MSDAWFCZKULMBB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.75, ALogP 4.91, HBA 5, HBD 1, PSA 72.43, QED 0.52
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: HZRVVJDJSSQEPB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.32, ALogP 1.5, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21
InChIKey: BJRDSGROVGTIMG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.47, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1
InChIKey: ARNQPCCXZWYDNO-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 427.54, ALogP 4.11, HBA 6, HBD 1, PSA 68.23, QED 0.64
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2o1
InChIKey: MTLIIFUNGVOWSM-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 436.29, ALogP 2.51, HBA 8, HBD 1, PSA 98.71, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HTDXRQRXFZCXBL-RMKNXTFCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.28, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCCn1ccnc1
InChIKey: RZQXXXPUPIMROL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.9, ALogP 5.14, HBA 7, HBD 1, PSA 88.9, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1
InChIKey: NMONIVDHRRRWGP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.43, ALogP 5.03, HBA 4, HBD 1, PSA 59.31, QED 0.5
Compound (SMILES): c1ncn(CCCCOc2ccc3c(c2)CCC3)n1
InChIKey: RCPINNCVRVDTJU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.34, ALogP 2.63, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccco1
InChIKey: OJBADCZAALMEEN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 4056 nM (pChEMBL 5.389999866485596)
Descriptors: MW 364.36, ALogP 3.82, HBA 5, HBD 2, PSA 89.8, QED 0.73
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccccn1
InChIKey: VJTIDELFKCJLRG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.94, ALogP 3.18, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)cc1Cl
InChIKey: GUZDYWIXZRKLDZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.93, ALogP 4.56, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCCc3ccccc32)cc1
InChIKey: ADQXDHGIQDUODD-JLHYYAGUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=c1c(-c2nnc(SCc3ccc(Cl)cc3)o2)cccn1Cc1ccccc1
InChIKey: ZTSBHBIEADMSQQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.9, ALogP 4.89, HBA 6, HBD 0, PSA 60.92, QED 0.42