lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LHZRRFPLRXPXFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.13, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: NJHDFBWEGMPSBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: CLMNGHYEDSVQIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.38, ALogP 4.93, HBA 4, HBD 1, PSA 68.12, QED 0.53
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: XIBAUTSZDOVNEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.44, ALogP 5.4, HBA 4, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: OTWGFFXBGMUFBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.41, ALogP 5.34, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: XJCSIGHRPMXCCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 558.64, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: PRAPAJSGMGWZLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LTYUPBZLKIUGQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 366.16, ALogP 3.5, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: CFMPKKXOXYNZHF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.47
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: HOXYFGSUNKVYSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.25, ALogP 3.42, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: RQCRZVPWNJSJSP-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 394.21, ALogP 4.28, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1
InChIKey: NPBFSLFGBCAWAF-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: AYRJXCIMSHQLPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 390.44
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LHZRRFPLRXPXFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.13, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: NJHDFBWEGMPSBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Inactivation of nAChR alpha-1-beta-1-delta-gamma in human TE671/RD cells
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 269.35, ALogP 2.96, HBA 4, HBD 2, PSA 46.18, QED 0.88
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Inactivation of nAChR alpha-1-beta-1-delta-gamma in human TE671/RD cells
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 269.35, ALogP 2.96, HBA 4, HBD 2, PSA 46.18, QED 0.88
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1.[Br-]
InChIKey: FECVABMYWNCYPV-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.64, ALogP 6.83, HBA 1, HBD 0, PSA 13.11, QED 0.32
Compound (SMILES): Cc1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)s1
InChIKey: FTSGQMXKTYABGZ-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 381.51, ALogP 3.49, HBA 6, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): COC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: DPFCYDDFRCUWGW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.38, ALogP 2.17, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): Cn1c(SCc2cccc([N+](=O)[O-])c2)nc2c(c1=O)SCC2
InChIKey: OWLJQYGDPOUELR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.41, ALogP 2.63, HBA 7, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): Cc1cc(C)c(CSc2ncnc3[nH]cnc23)c(C)c1
InChIKey: PFFHYFUYNWNHSH-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 284.39, ALogP 3.57, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCN1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCN(CC)CC4)cc3)cc2)CC1
InChIKey: IIIUUNWSGPXZME-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.64, ALogP 3.62, HBA 4, HBD 2, PSA 71.16, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(c3ccccn3)CC2)n2c(nc3ccccc32)c1C#N
InChIKey: YOAJKJBVEWBXIT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.44, ALogP 3.39, HBA 6, HBD 0, PSA 60.46, QED 0.54
Compound (SMILES): CCOc1cccc2c(C)nc(NC(=N)N)nc12
InChIKey: NNFBJZLFJMBVGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human adenosine A2B receptor
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 245.29, ALogP 1.64, HBA 4, HBD 3, PSA 96.91, QED 0.56
Compound (SMILES): Cc1nc(NC(=N)N)nc2c(C)cccc12
InChIKey: ZZFRROOYRMMSET-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 215.26, ALogP 1.55, HBA 3, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): CN(Cc1ccsc1)C(=O)CCc1nnc(CCCc2ccccc2)o1
InChIKey: CRTYULCQVPKUPC-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 369.49, ALogP 3.9, HBA 5, HBD 0, PSA 59.23, QED 0.57
Compound (SMILES): O=c1c2c([nH]c3ccccc13)CCCCCC2
InChIKey: QJMUEHICSAMSMF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.31, ALogP 3.19, HBA 1, HBD 1, PSA 32.86, QED 0.74
Compound (SMILES): O=C(Cn1nc([N+](=O)[O-])nc1Br)NC1CCCCC1
InChIKey: HFBKBZJHSBMMCB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.16, ALogP 1.4, HBA 6, HBD 1, PSA 102.95, QED 0.66
Compound (SMILES): CCOC(=O)c1c[nH]c2c(CC)cccc2c1=O
InChIKey: IXXFUMUBUIACJY-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.28, ALogP 2.27, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N(C)C)cc1
InChIKey: XGLXLUSJJLDMLH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.31, ALogP 3.16, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): COc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: SSTCHTLFFVJUGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 4.15, HBA 5, HBD 2, PSA 59.07, QED 0.71
Compound (SMILES): COc1cc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: SJRKOTAQYRWPTE-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.59, ALogP 7.28, HBA 5, HBD 2, PSA 67.37, QED 0.26
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2cc(OC)c(OC)cc2Cl)nc2cc(Cl)ccc12
InChIKey: ZEHGJPVTWNYYHP-JLHYYAGUSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of human ERBB4 using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 517.5, ALogP 7.05, HBA 6, HBD 1, PSA 59.51, QED 0.28
Compound (SMILES): COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O
InChIKey: FRXMALABPYDNMN-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.62, ALogP 4.26, HBA 7, HBD 2, PSA 112.46, QED 0.41
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccc(Br)cc3)c2c1
InChIKey: MZVSIBXXRHWCLZ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 357.25, ALogP 5.45, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): CN(C)c1cc[n+](Cc2c(Cl)cccc2Cl)cc1.[Cl-]
InChIKey: PMUSJWZXQSQURU-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.19, ALogP 3.4, HBA 1, HBD 0, PSA 7.12, QED 0.78
Compound (SMILES): Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O
InChIKey: HSYUWLOZMGPYKC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.34, ALogP 2.69, HBA 5, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): c1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: WZQZDRFDQLUGEP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 339.4, ALogP 4.21, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): CC(=O)N(C)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O
InChIKey: XLQDLTNRQJXBOY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.34, ALogP 1.09, HBA 5, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NC(C)C
InChIKey: VGIYTWUCLMICKF-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 244.3, ALogP 2.37, HBA 5, HBD 1, PSA 59.93, QED 0.89
Compound (SMILES): CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1
InChIKey: OJCKRNPLOZHAOU-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49786 nM (pChEMBL 4.302999973297119)
Descriptors: MW 489.65, ALogP 4.64, HBA 6, HBD 3, PSA 127.85, QED 0.48
Compound (SMILES): CC1=C(CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C1=O
InChIKey: TZGKWYPKVUZODV-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 335.32, ALogP 3.56, HBA 5, HBD 0, PSA 94.35, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1Cl
InChIKey: IVFDCIHOGSKUPU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 540.06, ALogP 3.26, HBA 7, HBD 2, PSA 105.56, QED 0.4
Compound (SMILES): CC(=O)CSc1nnc(-c2ccncc2)n1C
InChIKey: UQFOZXAHHVSURX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.31, ALogP 1.56, HBA 6, HBD 0, PSA 60.67, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1
InChIKey: CJEWLVLKDIOWQE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.53, ALogP 3.57, HBA 5, HBD 1, PSA 89.27, QED 0.79
Compound (SMILES): Cc1cc(O)ccc1-c1cnc2ccccc2n1
InChIKey: ZJZZYSKZHPOANN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 28060 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C1CC(c2nc3ccccc3n2CCCOc2ccccc2)CN1c1ccc(F)cc1
InChIKey: BODLJCWYIGGXEO-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 429.5, ALogP 5.17, HBA 4, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): CN(C)c1ccc(N=Cc2ccc(N3CCOCC3)cc2)cc1
InChIKey: MOQNWJSCPYWTQR-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 309.41, ALogP 3.34, HBA 4, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): Cc1oc(-c2cccs2)nc1CN1CCC(CO)(CCOc2ccccc2)CC1
InChIKey: RTWCBKZMUNVXAQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.56, ALogP 4.76, HBA 6, HBD 1, PSA 58.73, QED 0.58
Compound (SMILES): CCN(CC)CCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: AUNTWWBQYXUPLG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.52, ALogP 3.72, HBA 8, HBD 1, PSA 76.81, QED 0.44
Compound (SMILES): CCCCOc1ccc(NC2=NC3(CCCC3)NC(N)=N2)cc1
InChIKey: MCYRPUWJNNPZAT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.42, ALogP 2.82, HBA 6, HBD 3, PSA 84.03, QED 0.73
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(NC(=O)COc3ccc(OC)cc3)n2)cc1
InChIKey: UYAAKIHTXFXEJT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.45, ALogP 3.13, HBA 7, HBD 2, PSA 108.01, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1cccc(OC)c1OC
InChIKey: QQNUVMRXVVLAAU-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 637.73, ALogP 5.5, HBA 9, HBD 0, PSA 84.05, QED 0.21
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)c3cccnc3)cc12
InChIKey: ZJCUATWZKBNGLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.86, ALogP 5.59, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1
InChIKey: PKYRNWZXBAGHSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.38, ALogP 3.05, HBA 4, HBD 1, PSA 44.81, QED 0.95
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N1CCCC1
InChIKey: HDTFWSMQGOILNL-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.31, ALogP 2.15, HBA 5, HBD 0, PSA 51.14, QED 0.84
Compound (SMILES): CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: BMHKZVDHCKLDME-MDZDMXLPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.33, ALogP 1.03, HBA 7, HBD 0, PSA 82.67, QED 0.72
Compound (SMILES): COc1ccc(C)cc1Nc1nc(N)c2cc(OC)c(OC)cc2n1
InChIKey: HYONBFODMUSDNV-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 340.38, ALogP 3.29, HBA 7, HBD 2, PSA 91.52, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1F
InChIKey: FTNPIKQMINBEFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.48, ALogP 5.1, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): COc1cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc(OC)c1OC
InChIKey: FULGJLOYKYRAPS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.47, ALogP 3.4, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): COC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1
InChIKey: HIOCJJAPBFRSHV-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.4, ALogP 3.27, HBA 6, HBD 1, PSA 76.99, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nnnc2n1
InChIKey: HJTIWNXWLZCSPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.69, ALogP 2.22, HBA 6, HBD 1, PSA 68, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: WCDCWOPXWWVJBQ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.51, ALogP 3.92, HBA 7, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1OC
InChIKey: UKVFKUBKSCLWGT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.35, ALogP 2.68, HBA 6, HBD 1, PSA 86.48, QED 0.74
Compound (SMILES): CNc1nc(Cl)nc(Nc2ccccc2)n1
InChIKey: KUEPSUSMVBMYAG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.68, ALogP 2.31, HBA 5, HBD 2, PSA 62.73, QED 0.85
Compound (SMILES): COc1ccc(-c2cnc3ccc(NC4CCOCC4)nn23)cc1OC
InChIKey: QPAUPGQSDSAKRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 354.41, ALogP 3, HBA 7, HBD 1, PSA 69.91, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)c1
InChIKey: DXBJYZPFPWUIKL-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 406.76, ALogP 5.17, HBA 7, HBD 2, PSA 88.76, QED 0.48
Compound (SMILES): CC1CC(C)CN(c2ccc([N+](=O)[O-])cc2-c2nnn[nH]2)C1
InChIKey: NOECFXPPKQFUES-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.34, ALogP 2.26, HBA 6, HBD 1, PSA 100.84, QED 0.69
Compound (SMILES): CCCN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1
InChIKey: IDFPABGIRWMCCC-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 385.47, ALogP 0.46, HBA 6, HBD 1, PSA 87.54, QED 0.75
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIKey: VLSZBFXLXHWWLO-ZHACJKMWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.35, ALogP 3.29, HBA 3, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1cc(Nc2ccc(N(C)C)cc2)n2ncnc2n1
InChIKey: AQFRDGYKYGIVMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 2.24, HBA 6, HBD 1, PSA 58.35, QED 0.79
Compound (SMILES): CCn1c(/C=C/N(C)c2ccccc2)[n+](CC)c2cc(Cl)ccc21.[I-]
InChIKey: AHEWTHQDQSGKQW-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.88, ALogP 4.73, HBA 2, HBD 0, PSA 12.05, QED 0.61
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Br)cc3)n2)s1
InChIKey: HLECIUZYIGXHCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.33, ALogP 5.04, HBA 6, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1
InChIKey: BDTAOXSJTPSFQD-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 273.38, ALogP 4.51, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCCCC1
InChIKey: UTIGCZYAAYIDLX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.4, ALogP 1.6, HBA 10, HBD 0, PSA 104.1, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C
InChIKey: RHZLKBRFIAZMTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.39, ALogP 3.39, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIKey: UMCNAUYVYMKGJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.76, ALogP 4.31, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(Cc3ccco3)CSC2=C1C#N
InChIKey: MCLRRUPMMZSOHP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.52, ALogP 4.66, HBA 6, HBD 0, PSA 69.71, QED 0.6
Compound (SMILES): CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: QKJWXHMJMZXPLX-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 290.32, ALogP 3.66, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: IQMANGIELGSCHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.53, ALogP 4.34, HBA 5, HBD 2, PSA 69.73, QED 0.64
Compound (SMILES): CC(Cc1ccccc1Sc1ccccc1O)N(C)C.Cl
InChIKey: VZHJRWONYCKKMK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.43, ALogP 4.04, HBA 3, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)c(C)n(C)c1C
InChIKey: WMDNWQBNDNWXPJ-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 544.72, ALogP 3.18, HBA 7, HBD 0, PSA 92.16, QED 0.52
Compound (SMILES): CCCCc1c(C)nc2c(OC)cccc2c1O
InChIKey: REEHNWBVMQMHCR-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 245.32, ALogP 3.6, HBA 3, HBD 1, PSA 42.35, QED 0.89
Compound (SMILES): Cc1ccc(-c2cc3nc4c(c(O)n3n2)CCCC4)cc1
InChIKey: CUIFAZGMBMAGJT-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 279.34, ALogP 3.29, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12
InChIKey: HSCMKLYWIASWNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59