lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cccc(Br)c2)n1
InChIKey: FJQWIWSFPZONQA-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC4CCNCC4)n3)cc12
InChIKey: PGVADESTEPMAKI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.39, ALogP 2.49, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIKey: ILINPAZQNCUDMW-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.5, ALogP 3.72, HBA 7, HBD 2, PSA 93.95, QED 0.78
Compound (SMILES): Nc1ccc(C(Cn2ccnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: IFRHFQXUAFBJFL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of ES2 from recombinant human ER-beta incubated for 2 hrs by fluorescence based assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 383.45, ALogP 4.54, HBA 5, HBD 3, PSA 84.3, QED 0.35
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)ccnc5[nH]4)c3n2)c1
InChIKey: QAKFIYWPORERRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: XXJCQGIQLXORPE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 610.72, ALogP 5.4, HBA 7, HBD 3, PSA 132.55, QED 0.21
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1
InChIKey: OHCHONGYZOJPLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FACINUDEPGDOCE-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 94.34, QED 0.54
Compound (SMILES): COc1ccc2ncnc(CCNC(C)=O)c2c1
InChIKey: XIKRGGZCTKMFQJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 expressed in CHO cell membrane incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 245.28, ALogP 1.32, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1cc(C(=O)NC2CC2)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: MYOOJAMYRSNILV-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.44, ALogP 3.6, HBA 5, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): CN(C)CCOc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: LLMGJESKXNDIDA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 494.53, ALogP 4.7, HBA 7, HBD 2, PSA 108.5, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIKey: CXNMCRVIIASCFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.89, ALogP 2.77, HBA 7, HBD 2, PSA 128.18, QED 0.58
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cc(-c3cccnc3)cc12
InChIKey: QMFWTNFQCYXRCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in baculovirus infected cells co-expresing CDC37 in presence of [gamma33P]ATP incubated for 60 mins by scintillation counting method
Measurement: Ki <= 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 584.97, ALogP 5.4, HBA 7, HBD 3, PSA 139.96, QED 0.24
Compound (SMILES): CCNCc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: FPHCUICEDODVGX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.55, ALogP 4.8, HBA 7, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC[C@H]3CCOC3)c2)c1)Nc1ccccc1Cl
InChIKey: SCEDADZCWDKRNJ-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 445.93, ALogP 4, HBA 6, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: GWTAISADZNYBMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.49, ALogP 5.3, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): C[C@@H](c1nc2ccc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: WGMKPGXMULYDDV-OAGGEKHMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.92, ALogP 6.98, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)C1CCCC1
InChIKey: WYWUKSHABYDIOO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.58, ALogP 6.36, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: LCFQGSRRJKESSW-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1A): For the characterization of test substances in respect of FP antagonism, PGF2α-induced calcium flux in FP-expressing CHEM1 cells (Millipore, HTS093C) was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C./5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of Fluo-8 AM loading buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 1× SmartBlock (from CANDOR Bioscience GmbH), 4.5 mM Probenecid, 5 μM Fluo-8 AM, 0.016% Pluronic, 0.04% Brilliant black] and incubated at 37° C./5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2. 10 μl of the prediluted substance solution are added to the Fluo-8-laden cells and incubated at 37° C./5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2/0.04% Brilliant black, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, Molecular Devices) for 120 seconds.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.31, ALogP 6.06, HBA 3, HBD 2, PSA 79.29, QED 0.37
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2c(F)cccc2OC)[nH]1
InChIKey: PUQQLJRQMBGCFT-GGAORHGYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 512.67, ALogP 5.43, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1
InChIKey: AECGLXAAHBEOEW-IZLXSDGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 682.79, ALogP 6.96, HBA 7, HBD 3, PSA 129.31, QED 0.15
Compound (SMILES): c1cc2cc(-c3ccc4oc(C5=NCCN5)cc4c3)[nH]c2cc1C1=NCCN1
InChIKey: YGJRBLKDKDPKDV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using biotin-labeled SMD1 as substrate incubated for 30 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.43, ALogP 3.28, HBA 5, HBD 3, PSA 77.71, QED 0.52
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3c2)c1)C1CCC1
InChIKey: GDDQFUSNJNXLDU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.55, ALogP 5.97, HBA 5, HBD 3, PSA 112.24, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCF)[C@@H](O)[C@H]1O
InChIKey: VEXAKFSPTGBXJQ-QRIDJOKKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.32, ALogP -1.5, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): O=C(CCN1CCC2c3ccccc3NC2C1)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: NKGAOXISUWKUFF-ZBJSNUHESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation incubated for 48 hrs by thioflavin-T fluorescence method
Measurement: IC50 = 19710 nM (pChEMBL 4.710000038146973)
Descriptors: MW 518.62, ALogP 4.92, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): O=C(O)CC1CC(=O)N1C(=O)NCc1ccccc1
InChIKey: XTNLRPMBRFOVIZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.26, ALogP 0.97, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1)OCc1ccccc1
InChIKey: YHJQUVBJZRCTFG-QGZVFWFLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 2.09, HBA 6, HBD 3, PSA 125.04, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCCN1CCOCC1
InChIKey: KPZGJWPPVXZLDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 peptide as substrate preincubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 551.6, ALogP 4.35, HBA 8, HBD 2, PSA 114.91, QED 0.31
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1
InChIKey: DJMMWIXOYIFBPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.18
Compound (SMILES): O=C1C=CC2(C=C1)OCC(=O)N2c1nc(-c2cccc3ccccc23)nn1-c1ccccc1
InChIKey: NSWXPDNYWQZXRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 434.46, ALogP 3.84, HBA 6, HBD 0, PSA 77.32, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)cccc12
InChIKey: GIXYSOPAEGHVQN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of USP8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.66, ALogP 4.9, HBA 4, HBD 3, PSA 104.37, QED 0.3
Compound (SMILES): O=C(Nc1ccc(N2CCC(O)CC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: HYSPWTPOQIWRHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 511.63, ALogP 4.22, HBA 7, HBD 3, PSA 110.27, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cccc(S(C)(=O)=O)c1
InChIKey: TYLDIOXQNAOHRU-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.49, ALogP 2.96, HBA 9, HBD 2, PSA 139.06, QED 0.47
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3cccnc23)CC1
InChIKey: GQUKVOGAZWDTMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation after 15 mins by Alphalisa assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.92, ALogP 4.64, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): CCc1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: LWNMUAQSSXQMHE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(NC(=O)c5cc([N+](=O)[O-])ccc5F)cc34)cc2Cl)cn1
InChIKey: KESYYPPAVUQGCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 688.12, ALogP 6.92, HBA 11, HBD 2, PSA 153.87, QED 0.08
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4n3CCC4)c(Cl)cn2)C1
InChIKey: OHJQYFCYYWSDGL-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.9, ALogP 3.18, HBA 5, HBD 2, PSA 88.91, QED 0.82
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: FRTYPMGQTQZTSS-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 456.54, ALogP 6.06, HBA 4, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(C(C)(C)C)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: OCYFYABJSPCSCT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.52, ALogP 6.6, HBA 3, HBD 2, PSA 79.29, QED 0.36
Compound (SMILES): Fc1ccccc1-c1nccc2[nH]c(-c3n[nH]c4cnc(-c5cncc(CN6CCCC6)c5)cc34)cc12
InChIKey: DSGKKKTWVMQQSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 489.56, ALogP 5.97, HBA 5, HBD 2, PSA 86.38, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)cc1
InChIKey: MVKOIQROLYNKGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 364.41, ALogP 2.85, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCCC2)c(OCc2ccc(F)cc2)n1
InChIKey: NRGJIFHBRFCUIQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using [ethanolamine-1-3H]AEA as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 4.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1cc2ccccc2oc1=O
InChIKey: VFJNXTKKJJKNJE-RGVLZGJSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 385.4, ALogP 1.59, HBA 6, HBD 2, PSA 131.83, QED 0.4
Compound (SMILES): O=P([O-])(O)C(O)(Cn1cc(-c2ccccc2)nn1)P(=O)([O-])O.[Na+].[Na+]
InChIKey: RJMGSQFETWJFFU-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human A549 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 97900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 349.18, ALogP -0.05, HBA 6, HBD 5, PSA 166, QED 0.46
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: OBVAHXXYLZOMTI-WWOYFABJSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15599
Assay: Binding affinity to NHERF2 PDZ1 domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 2063.43
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)CC#N)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JACZDQDBHYAEIU-JYFHCDHNSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at ROR-alpha (unknown origin) expressed in Jurkat cells by gal4 reporter assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 599.55, ALogP 5.17, HBA 4, HBD 1, PSA 84.64, QED 0.48
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(F)cn2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: IFVIVIVBFKRVMH-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 382.32, ALogP 2.53, HBA 5, HBD 1, PSA 68.4, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: IXOPOHMKXQKGHD-JGEDPTSESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK-2R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4277.67
Compound (SMILES): N[C@@H](COP(=O)(O)OCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZZXYRMGFBJERKK-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.51, ALogP 4.08, HBA 9, HBD 3, PSA 163.84, QED 0.13
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: CVVDHJNPIMDNOF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.39, ALogP 4.9, HBA 7, HBD 3, PSA 95.85, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: JEUPHUWQEREYNE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 658.8, ALogP 6.36, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): COc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: KBAXOGFMEONMFW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 389.46, ALogP 3.44, HBA 6, HBD 0, PSA 66.12, QED 0.5
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NC1CCCC1
InChIKey: KQRIXGFCTRCLAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 272.39, ALogP 2.89, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)ccc1OC(=O)N(C)C
InChIKey: YPFUXEHNZQELSW-ZRDIBKRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.51, ALogP 3.11, HBA 5, HBD 0, PSA 62.32, QED 0.67
Compound (SMILES): Cc1ncc(NC(=O)c2n[nH]c3ccc(-c4cnc(C)n4C)cc23)s1
InChIKey: QATFVFAMADWCBK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 352.42, ALogP 3.29, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): CCN1CC2(CCN(CCc3cccc(F)c3)CC2)O[C@H](C)C1=O
InChIKey: MNYSMGPLHSJGLY-OAHLLOKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 334.44, ALogP 2.47, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccccc2)cc1
InChIKey: JWGFBEXNOWIWRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 435.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.47, ALogP 0.9, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc(OC)c1OC
InChIKey: YOMXYNPRGZMSET-VMPITWQZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 630.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.41, ALogP 3.78, HBA 6, HBD 1, PSA 87, QED 0.5
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc2ccccc12
InChIKey: PUHAZBKUVIJPMC-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 435.55, ALogP 3.97, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c1
InChIKey: PILVRGRTYTVVBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human carbonic anhydrase 13 by stopped flow CO2 hydrase assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCCCCC3)cc12
InChIKey: OSWCICCXKIXGDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(F)cc2s1
InChIKey: XZFPTXVCUYVBAT-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 459.57, ALogP 4.17, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)nc2)[nH]1
InChIKey: JBUCEVSQWHDZGD-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 528.7, ALogP 5.35, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: FQXVMJZBEVQKDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 1627.9 nM (pChEMBL 5.789999961853027)
Descriptors: MW 446.53, ALogP 0.9, HBA 6, HBD 2, PSA 122.04, QED 0.65
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc2ccccc2c1
InChIKey: LOMJHEAYYYPWDO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein using Mes-dArg-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.34, ALogP 2.76, HBA 6, HBD 1, PSA 86.69, QED 0.61
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5cccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: SXCBRBXVWCRZHO-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with medium containing 1% fetal bovine serum and incubated overnight at 37° C. and 5% CO2. Following incubation, 20 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. response-variable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 4.55, HBA 5, HBD 3, PSA 112.24, QED 0.39
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCNC(=N)N)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YDZQPKRRPVPMCL-NETOACFBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 977.14, ALogP -1.27, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: MHCNWGDMXZHYMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 using dextromethorphan as substrate incubated for 20 mins by LC-MS/MS with HPLC analysis
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 461.44, ALogP 2.88, HBA 5, HBD 3, PSA 112.73, QED 0.47
Compound (SMILES): Nc1c(C(=O)O)c(-c2ccc(Cl)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BEJIOUQDWXUSQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 391.84, ALogP 2.73, HBA 5, HBD 3, PSA 128.41, QED 0.63
Compound (SMILES): COC(=O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NIGWAKMPTZHINX-GNKBHMEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human MOR expressed in CHOK1 cells co-expressing beta-arrestin2 EFC assessed as beta-arrestin2 EFC recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 407.55, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCCc2ccccc2)CC1
InChIKey: MXCJGJFHRSTAIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 40 mins by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.9, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: FYAXJKADJJRRRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 834.1, ALogP 8.14, HBA 7, HBD 2, PSA 106.69, QED 0.06
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cncc(F)c1
InChIKey: QLWGSXWLXIBFPF-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 392.37, ALogP 3.12, HBA 8, HBD 2, PSA 118.33, QED 0.55
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIKey: AKIBGBJFUGFCIJ-LSDHHAIUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant N-terminal GST-TEV tagged CDK12 (696 to 1082 residues)/full length human CyclinK expressed in baculovirus expression system using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 240 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1
InChIKey: OSCZMQVOFLXICP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 587.9 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.44, ALogP 2.25, HBA 7, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCCC(=O)O)c1ccccc1Cl
InChIKey: ZIDVHLLOHYVUEZ-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 565.9, ALogP 7.39, HBA 3, HBD 2, PSA 79.29, QED 0.22
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: LGZJVCBTCCGZTI-HWLDZIHSSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Inhibition of human Galectin-9
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 565.99, ALogP 2.83, HBA 10, HBD 2, PSA 122.83, QED 0.34
Compound (SMILES): COc1cccn2c(=O)n(-c3cccc(-c4ccc(C(N)=O)c5[nH]c6cc(C(C)(C)O)ccc6c45)c3C)c(=O)cc12
InChIKey: YSLQGJFYBNLPDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase have been observed to cause thrombocytopenia, anemia and neutropenia in human patients in clinical trials (see for example, see Pardanani, A., Leukemia, 26:1449 (2012)). Jak2 signaling occurs thru EPO and TPO, which control erythrocyte and platelet proliferation, respectively. Thus, inhibition of Jak2 tyrosine kinase can potentially lead to side-effects in the clinic. Btk inhibitors with improved selectivity over Jak2 tyrosine kinase are desired in order to minimize off target side-effects related to the inhibition of Jak2 tyrosine kinase.The assays were performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerolphosphate, 0.015% Brij 35 surfactant and 4 mM DTT). The reaction was initiated by the combination of Jak2 tyrosine kinase with substrates and test compounds. The reaction mixture was incubated at room temperature for 60 minutes and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 μM; Jak2 fluorescent peptide, 1.5 μM; Jak2, 1 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations, each in duplicate. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 548.6, ALogP 4.4, HBA 7, HBD 3, PSA 131.82, QED 0.29
Compound (SMILES): COc1cc(CNC(=O)CCCCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
InChIKey: JGUYMIZRMYBDGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Displacement of propidium iodide from PAS-region of electric eel AChE assessed as dissociation constant by spectrofluorimetric analysis
Measurement: Kd = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 548.13, ALogP 7.28, HBA 5, HBD 3, PSA 83.48, QED 0.17
Compound (SMILES): Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)c1CC1CC1
InChIKey: RVZJFCNYSSUDCU-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 360.89, ALogP 3.16, HBA 6, HBD 2, PSA 81.65, QED 0.86
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: QHIRMUBXJDXTRL-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 560.71, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.3
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Nc3cc(C)ccn3)ccc2c1
InChIKey: QUOGFPPPCZTQAX-AWEZNQCLSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of recombinant human GSK3alpha S449A mutant (2 to end residues) using YRRAAVPPSPSLSR peptide as substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.39, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)c1
InChIKey: HBOFECHJKDFFLD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 cytoplasmic domain (833 to 1187 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2871 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.41, ALogP 2.85, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: JJXKOCUFQVEZLA-VFCFBJKWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.41, ALogP 4.21, HBA 6, HBD 5, PSA 137.04, QED 0.1
Compound (SMILES): CN1CC[C@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: PSPGYOROKVJHTA-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 444.95, ALogP 3.67, HBA 6, HBD 3, PSA 91.29, QED 0.56
Compound (SMILES): NC1(c2ccccc2)CC1(F)c1ccccc1
InChIKey: OGVYLPHSSJTUKP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 227.28, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: HVEOEVJLUUUHNZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.52, ALogP 4.57, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3Cl)cc2)o1
InChIKey: WPRJOLMYEVNSEK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.88, ALogP 5.34, HBA 6, HBD 0, PSA 59.46, QED 0.39