lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1C
InChIKey: FJDITQFSOLIXQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): Cc1ccc(N=C(S)N2CCC(N(C)CC3CCCO3)CC2)cc1
InChIKey: HMCBMPAFUUTVPX-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.53, ALogP 3.49, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
InChIKey: XDEODLUUNMJEIT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3811.03 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.52, ALogP 4.87, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O
InChIKey: KTGDBOSVPWIRTE-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 242.22, ALogP 2.22, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)C(c2cccs2)N(C(=O)c2csnn2)C2CC2)cc1
InChIKey: QWEAYGBNBYCHCF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.54, ALogP 3.27, HBA 7, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): COC(=O)c1cc2c(C)c(C)c3ccccn3c-2c1C(=O)OC
InChIKey: WEBZFFLTBUZLOY-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.34, ALogP 3.23, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIKey: HDGWSSALZSXGDS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.45, ALogP 3.22, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: AMVNHHYEXVDHDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.45, ALogP 2.56, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): N=C(NOC(=O)N1CCOCC1)c1ccccc1
InChIKey: WSRKXIGHYVUSNH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.27, ALogP 0.99, HBA 4, HBD 2, PSA 74.65, QED 0.44
Compound (SMILES): COc1ccc(-c2onc3ccc(Cl)cc23)cc1
InChIKey: NDPZKSDUMMEMSO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.69, ALogP 4.16, HBA 3, HBD 0, PSA 35.26, QED 0.69
Compound (SMILES): CN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIKey: URVRJYLSUVXWBC-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.39, ALogP 0.8, HBA 7, HBD 0, PSA 123.89, QED 0.31
Compound (SMILES): Cc1cc(C)nc(NC(=N)Nc2ccc(OCCC(C)C)cc2)n1
InChIKey: NJRVSPYIBGUOCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 327.43, ALogP 3.98, HBA 4, HBD 3, PSA 82.92, QED 0.55
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccccn3)C2)c(OC)c1
InChIKey: SMWBDIITFIERET-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 340.42, ALogP 3.19, HBA 5, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cccc(F)c2)nc1
InChIKey: XCPWQBLVKVCPIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.2, ALogP 2.87, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): CCn1c2ccc(C)cc2c2nc3cc(C(=O)O)ccc3nc21
InChIKey: MZNYOAZIVDKGQI-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 305.34, ALogP 3.76, HBA 4, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): CCCOP(=O)(OCCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1
InChIKey: FVCVQWUTOOUNMO-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 429.42, ALogP 7.17, HBA 4, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cc(F)ccc1F
InChIKey: IWYIWEUNCZKSDU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.44, ALogP 4.44, HBA 5, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: DFZSQLCXLYAYBQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.31, ALogP 3.46, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc(Br)cc1
InChIKey: MVIGKCNFOQLCAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.25, ALogP 1.59, HBA 6, HBD 1, PSA 109.85, QED 0.38
Compound (SMILES): Cc1cccc(N2CSC3=C(C#N)C(c4ccc(C)o4)CC(=O)N3C2)c1
InChIKey: QYQBEBDQFITWNP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.46, ALogP 4.12, HBA 5, HBD 0, PSA 60.48, QED 0.8
Compound (SMILES): CC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1
InChIKey: FKIAMBAPWGKHRW-AQTBWJFISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.37, ALogP 3.61, HBA 3, HBD 0, PSA 37.38, QED 0.37
Compound (SMILES): CSc1nc(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N
InChIKey: LFUSAKNAGIZNBU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.44, ALogP 2.94, HBA 7, HBD 1, PSA 92.66, QED 0.51
Compound (SMILES): Cc1nc2ccc(N=C(S)N3CCC(C)CC3)cc2nc1C
InChIKey: GLRJYEQAQWEQIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.46, ALogP 3.9, HBA 3, HBD 1, PSA 41.38, QED 0.49
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1
InChIKey: WNWVNMJNMQMXEJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 526.98, ALogP 4.16, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C)c1
InChIKey: NYJKIJCDHJIGDE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.44, ALogP 3.42, HBA 7, HBD 1, PSA 86.36, QED 0.41
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: NFCSSFISTZLVNQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.07, ALogP 6.64, HBA 4, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)Nc1cc(Cl)ccc1OC
InChIKey: NQHQOFCLNZOOOA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.88, ALogP 4.18, HBA 6, HBD 2, PSA 78.38, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIKey: ZOKBZLKOGBOQGT-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 454.95, ALogP 5.09, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CN(/N=C\c1ccccc1O)c1ccc2ccccc2n1
InChIKey: CFYWZXMOVDVVDV-PDGQHHTCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.33, ALogP 3.41, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: CPUWWLJPNWKXPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.88, ALogP 2.52, HBA 8, HBD 1, PSA 114.8, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1
InChIKey: GWMBGFMCHJODAT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.97, ALogP 5.26, HBA 6, HBD 2, PSA 89.01, QED 0.25
Compound (SMILES): CS(=O)(=O)NCCC1=CCCCC1
InChIKey: XYVBRYYVZLGPMT-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 203.31, ALogP 1.43, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N\c3cccc4ccccc34)c(O)ccc2c1
InChIKey: HOQKGCIZHZIZQS-DQRAZIAOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.47, ALogP 4.61, HBA 7, HBD 3, PSA 153.69, QED 0.3
Compound (SMILES): O=C(NC1CCCCCCC1)NC1CCCCC1
InChIKey: LITYOAMZVKPAFJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.4, ALogP 3.73, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1cnc(O)nc1O
InChIKey: PRPWDGGRSXHOSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.22, ALogP 3.07, HBA 6, HBD 3, PSA 95.34, QED 0.76
Compound (SMILES): C=CC1CC=CCC1
InChIKey: BBDKZWKEPDTENS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 108.18, ALogP 2.53, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CCCO)C4=O)cc2C(=O)N1CCCO
InChIKey: OKOJUPPPUBUWTB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.41, ALogP 1.44, HBA 7, HBD 2, PSA 124.45, QED 0.61
Compound (SMILES): NC(=NO)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: SQQUHJREVOAAOE-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 261.31, ALogP 2.09, HBA 4, HBD 3, PSA 87.71, QED 0.34
Compound (SMILES): COc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C
InChIKey: PTJGQPXQMWCMOM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.42, ALogP 3.62, HBA 6, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CSc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: ZTZFBDBMJQSZBB-WEVVVXLNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.39, ALogP 4.83, HBA 3, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(N)c3)nc2c1
InChIKey: WZPIBINNNLSKNQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): O=C(OCc1cc2ccccc2nc1O)c1cccnc1
InChIKey: HXPNZMFYASDBMH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.28, ALogP 2.69, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccccc2OC)cc1
InChIKey: IUPBJDROIKKEFI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 531.66, ALogP 5.49, HBA 9, HBD 1, PSA 102.06, QED 0.3
Compound (SMILES): CCc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(N)=O)c2=O)cc1
InChIKey: HBHBTJYNVRUKIT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.53, ALogP 2.17, HBA 6, HBD 2, PSA 116.19, QED 0.41
Compound (SMILES): NC(=O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIKey: FURUYWAZCWTJAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.27, ALogP 2.78, HBA 4, HBD 2, PSA 72.94, QED 0.83
Compound (SMILES): O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: RDOQLHWONRTDRP-NQDFZQDQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.27, ALogP 2.44, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(Cl)nc4ccccc4c3s2)CC1
InChIKey: FTCPBXODDBYZQY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.01, ALogP 4.25, HBA 5, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): CC1=CCC2C(=O)N(CCc3c[nH]c4ccccc34)C(=O)C2C1
InChIKey: GSQXXCOVNAAHGI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.38, ALogP 3.05, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: UHDPCTXQXPNTOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.47, ALogP 2.27, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: UDQXWGCZAYIFOB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.28, ALogP 5.81, HBA 4, HBD 1, PSA 47.04, QED 0.46
Compound (SMILES): CCCC(=O)OCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KTYVAHSELJNLDP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 359.18, ALogP 0.53, HBA 7, HBD 1, PSA 98.98, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)C(C)SCC(=O)OCc2c(Cl)cccc2Cl)no1
InChIKey: ZQMZWSOIUZTHLD-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 403.29, ALogP 4.09, HBA 6, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2cccnc2)c1C
InChIKey: JWDSLDSGEQGXIL-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 496.56, ALogP 2.5, HBA 8, HBD 2, PSA 125.06, QED 0.4
Compound (SMILES): CC(NC(=O)C1CCC1)c1ccc(Cl)cc1
InChIKey: DCQBZNRMJYVJON-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 237.73, ALogP 3.32, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: PPCYJKDOELVPCN-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 297.38, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CCOC(=O)Cn1nc(/C=C/c2ccccc2)ccc1=O
InChIKey: YXLIKPYHIMEPBQ-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.32, ALogP 1.98, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CN(CC(=O)Nc1ccccc1Br)Cc1nc(O)c2ccccc2n1
InChIKey: GGYGUODYFITNFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.26, ALogP 3.17, HBA 5, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: NTMLPPUPMZDPGH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.35, ALogP 4.45, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccccc2)CC1
InChIKey: MDOAZQOVKPIITC-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 459.55, ALogP 2.49, HBA 6, HBD 1, PSA 73.32, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1
InChIKey: YJOAHLWLYTVYGJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.84, ALogP 3.71, HBA 5, HBD 0, PSA 45.4, QED 0.71
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)c1
InChIKey: VDZGSEXSUVHDRY-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 448.54, ALogP 2.43, HBA 6, HBD 1, PSA 94.17, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1C[S+]([O-])CC(=O)NCc1ccc(Cl)cc1
InChIKey: FGSJMEXNQOYICV-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 437.35, ALogP 4.52, HBA 4, HBD 1, PSA 78.19, QED 0.55
Compound (SMILES): O=C(NC1C=CS(=O)(=O)C1)c1sc2ccccc2c1Cl
InChIKey: QFAZQWQCOSKELB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 327.81, ALogP 2.6, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C
InChIKey: DNJILOSWVKTMGB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 273.29, ALogP 2.15, HBA 4, HBD 2, PSA 84.08, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)cc1OC
InChIKey: CGJGCOQORFSLEO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.41, ALogP 4.48, HBA 6, HBD 2, PSA 86.47, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccccc1
InChIKey: GSPLREGIDRRRML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.28, ALogP 1.49, HBA 6, HBD 1, PSA 78.85, QED 0.76
Compound (SMILES): Nc1ccc(-c2cc(-c3cccc(N)c3)nc(-c3ccccc3)n2)cc1
InChIKey: NJUJQCABARCLKL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.41, ALogP 4.64, HBA 4, HBD 2, PSA 77.82, QED 0.53
Compound (SMILES): O=C(NCc1ccco1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: YTJITIYIEWFRSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.58, ALogP 1.66, HBA 6, HBD 1, PSA 117, QED 0.54
Compound (SMILES): CCN(CC)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: NSBWEIJFFUYGSD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 575.66, ALogP 5.89, HBA 8, HBD 0, PSA 96.67, QED 0.19
Compound (SMILES): COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1Br
InChIKey: GIHUFWCTOZJUSI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.31, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: OJVSSONHAYVTDZ-UEXRZGERSA-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 544.6, ALogP 2.63, HBA 7, HBD 0, PSA 110.29, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1
InChIKey: RHJSXUYHNKGFCI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.43, ALogP 3.92, HBA 5, HBD 1, PSA 59.29, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccco2)cc1
InChIKey: KYMPHESMHDZTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.5, ALogP 1.8, HBA 6, HBD 2, PSA 121.86, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccccc1
InChIKey: UUIBLEFZMRHXHR-OUKQBFOZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.8, ALogP 4.73, HBA 3, HBD 0, PSA 34.89, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: BBNMNNWFHPZOFL-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 > 94103 nM (pChEMBL 4.026000022888184)
Descriptors: MW 369.42, ALogP 1.88, HBA 4, HBD 4, PSA 107.53, QED 0.62
Compound (SMILES): COc1ccccc1-c1ccc(SCc2cccc(F)c2)nn1
InChIKey: DKWFBDOOOUEADU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 4.58, HBA 4, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): O=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2
InChIKey: WILPFGPWGSQYHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.26, ALogP 1, HBA 7, HBD 1, PSA 99.64, QED 0.84
Compound (SMILES): Cc1ccc(NCc2nnc(S)n2-c2cccc(Cl)c2)cc1
InChIKey: WBQFASRJWPIWST-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.84, ALogP 4.13, HBA 5, HBD 2, PSA 42.74, QED 0.71
Compound (SMILES): CC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: ZUIIWQIOCSLXPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.22, ALogP 2.61, HBA 6, HBD 0, PSA 99.65, QED 0.28
Compound (SMILES): CN(C)C(=O)CNc1nnc(S)nc1O
InChIKey: QUCHSTMYGMXXCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.26, ALogP -0.63, HBA 7, HBD 3, PSA 91.24, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)c1csc2c1CCCCC2
InChIKey: AJMSAWCTPSTGOD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.42, ALogP 3.79, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UJRWYSPUBHPXOL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.58, ALogP 3.57, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)c(C)o1
InChIKey: XLCLGIHQFILDPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.35, ALogP 2.25, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: FTBXSQVMRIYSKN-FHLAJEGSSA-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 384.52, ALogP 6.05, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: AAPKHTAYVKCBJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.5, ALogP 2.37, HBA 6, HBD 1, PSA 80.64, QED 0.78
Compound (SMILES): CC1(C)CC2=NC(SCC(N)=O)=C(C#N)C3(CCCCC3)C2=C(O)C1
InChIKey: OWPKWOOBDRCZIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.5, ALogP 3.98, HBA 5, HBD 2, PSA 99.47, QED 0.8
Compound (SMILES): CCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PRMOGLAGGQDDNK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 306.37, ALogP -0.41, HBA 7, HBD 1, PSA 79.16, QED 0.83
Compound (SMILES): CCCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: SXKDUVDASYEAQZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.5, ALogP 5.46, HBA 3, HBD 2, PSA 62.22, QED 0.58
Compound (SMILES): O=C1C(CCCNC(=S)NCc2ccccc2)NC(=S)N1Cc1ccccc1
InChIKey: GYLHWHMGIRNPGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.58, ALogP 2.72, HBA 3, HBD 3, PSA 56.4, QED 0.46
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: YEPWBSMHUNEEFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.33, ALogP 3.43, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)CC(C)C)cc1
InChIKey: FGBDDWFSIXUIJC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.52, ALogP 5.36, HBA 5, HBD 0, PSA 44.12, QED 0.67