lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1csc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)n1
InChIKey: MUXGDDNRFTYGCW-MOPGFXCFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.58, ALogP 3.05, HBA 6, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccccc1
InChIKey: BOHIDHFZQOGFHD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 359.43, ALogP 3.44, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C1CC1
InChIKey: MPFMHROFZJODPQ-BSYVZCAJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.84, ALogP 3.89, HBA 4, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: YQTROZKTCAHOPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 406.45, ALogP 2.23, HBA 8, HBD 1, PSA 108.39, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C)C2
InChIKey: FEEPXYPBJLFPDV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.04, ALogP 4.8, HBA 8, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): CCC(C)(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: SOQRFEBDGKTZIU-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.58, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.63
Compound (SMILES): Cc1ccc2c(nc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c3cccn32)c1C
InChIKey: HEPVTALRMOGGND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using 2-arachidonoyl-[3H]-glycerol as substrate by scintillation counting method
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 439.52, ALogP 3.63, HBA 7, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): Nc1cc([C@H](CCN[C@H]2CCc3ccccc32)c2ccccc2)c2nn[nH]c2n1
InChIKey: DVUSPTTWBXHBNF-XLIONFOSSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.49, ALogP 3.73, HBA 5, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(Cl)c1
InChIKey: LASVVCGTXPGRDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 546.05, ALogP 5.56, HBA 6, HBD 4, PSA 120, QED 0.18
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cnc2ccccc2c1
InChIKey: QWRXVURMEGJZAY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 492.62, ALogP 5.57, HBA 5, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: FJUJZHPFSHEAMU-UHFFFAOYSA-N
Target: S-sulfocysteine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: Q79FV4
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK2 expressed in Escherichia coli BL21(DE3) assessed as amount of S-sulfocysteine produced using O-acetyl-L-serine as substrate incubated for 30 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 348.36, ALogP 4.4, HBA 3, HBD 4, PSA 98.66, QED 0.56
Compound (SMILES): COc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1OC
InChIKey: IDOWTFOKYAMTNC-SOFGYWHQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.35, ALogP 2.87, HBA 6, HBD 1, PSA 90.9, QED 0.68
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(C)(C)O)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CJZTYVZIOQGVJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.61, ALogP 4.3, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Oc5ccccc5)cc4C(F)(F)F)nn3c2)CC1
InChIKey: SKQAETTVBZVFCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 660.68, ALogP 3.33, HBA 11, HBD 1, PSA 134.5, QED 0.31
Compound (SMILES): CC(C)C(Nc1ccccc1)c1oc(CO)cc(=O)c1O
InChIKey: JLOWGMPRQQBPHK-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 2.65, HBA 5, HBD 3, PSA 82.7, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
InChIKey: CMTNWRKCQDJSGZ-OVCNTENVSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of recombinant human SK3 expressed in HEK293T cells assessed as decrease in intracellular calcium level at membrane potential -120 mV for 50 ms followed by 400 ms voltage ramp to 60 mV by whole cell patch clamp method
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 3372.13
Compound (SMILES): C[S+]([O-])c1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: JTNKTSPKIQWYKH-NKKYMYNVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 571.73, ALogP 5.5, HBA 6, HBD 3, PSA 122.83, QED 0.14
Compound (SMILES): Cc1ccc([C@@H]2[C@H]3CSCN3C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1
InChIKey: BAZVLRREAJLPPA-MBEZDYHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 497.64, ALogP 5.26, HBA 6, HBD 0, PSA 54.45, QED 0.43
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Cl)cc5)c4=O)cc3F)ncnc21
InChIKey: JBOQRISCUYEDLR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 3789 nM (pChEMBL 5.420000076293945)
Descriptors: MW 540.94, ALogP 5.5, HBA 8, HBD 1, PSA 103.93, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OCC(C)(C)O)CC3)nc12
InChIKey: IBJPYSMGMCNEFK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.45, ALogP 2.42, HBA 9, HBD 1, PSA 112.25, QED 0.59
Compound (SMILES): Cc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cc(Cl)ccc3OC(F)F)c2n1
InChIKey: HPBYRLWZNDBJOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 418.79, ALogP 3.93, HBA 6, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: MOPOOMYCKALLJW-LGGZIKKESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 693.81, ALogP 5.73, HBA 8, HBD 3, PSA 146.95, QED 0.09
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: PZFYWPRLDKIIHM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 596.64, ALogP 3.53, HBA 8, HBD 5, PSA 179.8, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)n2nc(C3CC3)nc12
InChIKey: ZEVNFRHGVNFOKO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.33, ALogP 2.98, HBA 5, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(C)(C)CC)cc1
InChIKey: KCACBTJXWDIKBQ-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.7, ALogP 5.86, HBA 6, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
InChIKey: YYWGABLTRMRUIT-XHBSWPGZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 256.35, ALogP 2.09, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(C(F)(F)F)cc4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: DENGPNLCJVYLHA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 534.47, ALogP 4.97, HBA 7, HBD 3, PSA 143.43, QED 0.22
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1
InChIKey: TXWPVAOXWOMXBP-DSPABWSOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 498.67, ALogP 5.19, HBA 5, HBD 3, PSA 64.96, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(N(C(=O)c4ccc(F)cc4)C4CCCCC4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: KCMAHTKKMXLHGZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 20.54 nM (pChEMBL 7.690000057220459)
Descriptors: MW 631.72, ALogP 8.15, HBA 6, HBD 1, PSA 89.99, QED 0.2
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)c(Cl)c(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIKey: WGIWPPJPEZGTDF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 535.07, ALogP 4.54, HBA 6, HBD 2, PSA 105.12, QED 0.38
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: BGTLVRGXNHAGGA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.55, ALogP 4.75, HBA 7, HBD 2, PSA 99.27, QED 0.39
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIKey: OQLNXHNCAPATTE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.66, ALogP 6.16, HBA 7, HBD 4, PSA 110.44, QED 0.17
Compound (SMILES): CN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5NS(C)(=O)=O)n4)cc3[nH]2)CC1
InChIKey: FCKKFYWNFKXOIH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 542.07, ALogP 3.61, HBA 9, HBD 4, PSA 131.17, QED 0.26
Compound (SMILES): COc1ccc(CSCc2nn[nH]c2CNS(=O)(=O)c2ccc(I)cc2)cc1
InChIKey: KBUMSYMXWBHFCY-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 530.41, ALogP 3.33, HBA 6, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CCN(c5ccncc5)C4)nc32)cc1
InChIKey: GDSSVNNRCKMPPZ-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.44, ALogP 2.3, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3n2)c1
InChIKey: QFBXODPIOCPWDU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.56, ALogP 5.43, HBA 7, HBD 3, PSA 125.13, QED 0.29
Compound (SMILES): Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCCN1CCOCC1
InChIKey: VEWNGGWPUCZWRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 2.91, HBA 5, HBD 1, PSA 59.39, QED 0.7
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CCN(C)CC2)n1
InChIKey: KAOYHQWWTGUIBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.48, ALogP 3.38, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: HCPKTDGXQOFGLL-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 403.89, ALogP 2.4, HBA 4, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](Oc2cc(I)c3ccccc3c2CNCCC(=O)O)CC1
InChIKey: ALKHPEATMLIGGZ-QAQDUYKDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.43, ALogP 5.99, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): C[C@@H](c1ncc(-c2ccc(Cl)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: LLNZKWWBPBBMRV-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.94, ALogP 7.76, HBA 3, HBD 0, PSA 38.92, QED 0.33
Compound (SMILES): CCn1c(C(C)n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: ZLQLNCILSICCEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.48, ALogP 3.7, HBA 9, HBD 1, PSA 113.74, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: UFNFXBOYDFUPDL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.43, ALogP 4.18, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIKey: VZHFJCNPAIRJSA-MYMUPAQMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 495.56, ALogP 3.45, HBA 7, HBD 1, PSA 104.6, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(Br)ccc23)cc1
InChIKey: UNRQHHHIKHZJFK-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.32, ALogP 6.61, HBA 3, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: XVYDOAQNBCLFMB-FQKPEHTASA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1298.57
Compound (SMILES): C[C@@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: ABWRUZQNZVGUGR-SYMSJMEQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 678.62, ALogP 3.82, HBA 7, HBD 2, PSA 130.5, QED 0.34
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIKey: JPEWNPGTTUCCNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.5, ALogP 4.26, HBA 8, HBD 1, PSA 104.51, QED 0.42
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(O[C@H]5CCNC5)c(C)n4)n3)cc12
InChIKey: DUQRGTCLMVTXDF-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 447.5, ALogP 1.7, HBA 10, HBD 3, PSA 123.81, QED 0.41
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)Nc1cccc(B(O)O)c1
InChIKey: SRMBIQCIMUVMCS-RUYXUALKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.3
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIKey: CKCPMJYMONJJJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.96, ALogP 5.5, HBA 4, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cccc(C#N)c4)nn3)cc2)CC1
InChIKey: LYRNUHJXUMCEDN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human autotaxin assessed as reduction in LPA production using LPC as substrate after 2 hrs by Rapidfire-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.52, ALogP 3.21, HBA 7, HBD 1, PSA 94.38, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCCN2)c1
InChIKey: DKSXRMBAFYCRPH-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 483.62, ALogP 4.34, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: UNEXAKJSKKWUON-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 677.8, ALogP 4.51, HBA 8, HBD 2, PSA 150.39, QED 0.23
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OC4COC4)cc2C3)oc(N2CCOCC2)c1
InChIKey: YWWWQQYKTOUASO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.53, ALogP 3.98, HBA 7, HBD 0, PSA 61.14, QED 0.47
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(SCC(F)(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: IBKXLRAMQMRIJU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 533.48, ALogP 5.59, HBA 8, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): OC(COc1ccc(Cl)cc1)Cn1ccnc1
InChIKey: SWHUSRDGLBXQJC-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 466000 nM (pChEMBL 3.3299999237060547)
Descriptors: MW 252.7, ALogP 1.98, HBA 4, HBD 1, PSA 47.28, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1ccco1
InChIKey: HNXXOGVFRQRIOH-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 644.17, ALogP 5.91, HBA 6, HBD 3, PSA 126.74, QED 0.14
Compound (SMILES): O=C(NCCN1CCOCC1)c1c[nH]nc1-c1ccccc1
InChIKey: RRMIADUZPCFLJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 300.36, ALogP 1.14, HBA 4, HBD 2, PSA 70.25, QED 0.87
Compound (SMILES): CNc1ncc2cc3cnccc3c(N)c2n1
InChIKey: IYGDUCAVXSVHJW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 225.25, ALogP 1.8, HBA 5, HBD 2, PSA 76.72, QED 0.49
Compound (SMILES): O=c1c2ccccc2n2c(=O)[nH]nc2n1CCc1ccccc1
InChIKey: KWEODWFOJBTABR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.33, ALogP 1.58, HBA 5, HBD 1, PSA 72.16, QED 0.62
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCN4CCC5(CC4)CCN(c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)CC5)CC3)nc2)N1CC(C)(C)F
InChIKey: VYWJZVLGTNXMPM-GNDFOHGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 844.09, ALogP 6.79, HBA 9, HBD 2, PSA 121.01, QED 0.18
Compound (SMILES): Cc1nn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)cc1CN1CC[C@H](O)C1
InChIKey: HTWNDSJWDMDEHE-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 427.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.79, QED 0.46
Compound (SMILES): COC(=O)N1CCCc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc21
InChIKey: WENGLDAJAKSTJM-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of GST-tagged CBP BRD (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.39, ALogP 2.81, HBA 4, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): O=C1COc2ccc(-c3ccnc(Cl)c3NS(=O)(=O)c3ccc(F)cc3)cc2N1c1ccc(Cl)cc1
InChIKey: YDUVTQVJIDRUNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 544.39, ALogP 6.05, HBA 5, HBD 1, PSA 88.6, QED 0.31
Compound (SMILES): CCC(C)(C)Nc1ccc(C(=O)N2CC[C@H](N(C)C(C)=O)C2)cn1
InChIKey: RXCZIQKKCFSUSV-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.45, ALogP 2.37, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): Cc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1C#Cc1ccncc1
InChIKey: CKBJWCVSRMYIAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.46, ALogP 3.07, HBA 6, HBD 2, PSA 84.73, QED 0.61
Compound (SMILES): COc1ccccc1OCC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1
InChIKey: FVACCUJOCAJFJC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.33, ALogP 1.04, HBA 6, HBD 3, PSA 117.98, QED 0.66
Compound (SMILES): Cc1cnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: OPJPLRZLEOBGKD-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 increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CO[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BLGGFJPNKASMHW-IYVDZCHSSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 1390.65
Compound (SMILES): O=C(O)CNc1nc(N2CCC3(C2)OCCO3)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: SPEUOPROXCYVEW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 454.51, ALogP 3, HBA 8, HBD 3, PSA 113.02, QED 0.52
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4cccc(C)c4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
InChIKey: ZMTIXKUFZJQJET-YDKWCDMBSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 485.92, ALogP 4.65, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(F)c1
InChIKey: IPRKBRUCDHXJNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 403.48, ALogP 2.34, HBA 7, HBD 1, PSA 80.12, QED 0.72
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)O2
InChIKey: HGZZOJRHZDSTFF-NXEZZACHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Allosteric modulation of GABAA alpha1beta2gamma2 (unknown origin) expressed in Xenopus oocytes assessed as potentiation of GABA-induced current response at -80 mV holding potential incubated for 3 mins by two electrode voltage clamp method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.33, ALogP 3.21, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCC(=O)NO)cn1
InChIKey: AJOPPUMRIOOTRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.44, ALogP 0.38, HBA 11, HBD 3, PSA 157.2, QED 0.28
Compound (SMILES): COc1ccc(CC(CO)NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KLPPSMCJVLPCJW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 334.8, ALogP 3.07, HBA 3, HBD 3, PSA 70.59, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)NC5CC5)c4)cc23)c1
InChIKey: JBRJODZZTNGZGH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 471.54, ALogP 4.03, HBA 5, HBD 3, PSA 127.74, QED 0.39
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: KJBQAYDICLLOHW-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 640.6, ALogP 6.26, HBA 4, HBD 1, PSA 94.99, QED 0.18
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cncc2c[nH]nc12
InChIKey: JIRRPWVFUBYRKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 404.76, ALogP 3.86, HBA 5, HBD 3, PSA 108.58, QED 0.47
Compound (SMILES): O=C(CCC(=O)c1ccc(F)cc1F)NC1CCN(C2CCCCC2)CC1
InChIKey: YQDOWOXIAXSJEB-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 378.46, ALogP 3.84, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O
InChIKey: JBMMWFZAYATARQ-WCIQWLHISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins by Microscintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.55, ALogP 2.85, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1NC(=O)c1ccco1
InChIKey: VAEVWBOTTXZZNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.36, ALogP 3.72, HBA 4, HBD 1, PSA 79.62, QED 0.84
Compound (SMILES): COC[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: UVZQMAUOFCDPAQ-SNVBAGLBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in PMA-stimulated human Jurkat T cells assessed as reduction in IL2 level pretreated for 30 mins followed by PMA-stimulation measured after 5.5 hr by human IL-2 promoter driven bioluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.3, ALogP 3.41, HBA 9, HBD 2, PSA 124.15, QED 0.45
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CCCS6(=O)=O)ccc54)ncn3)CC2)n1
InChIKey: QMIQACDTPPXGNP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 525.64, ALogP 3.26, HBA 10, HBD 0, PSA 117.79, QED 0.47
Compound (SMILES): CC(C)N(C(=S)SSC(=S)N(C(C)C)C(C)C)C(C)C
InChIKey: ZUYREEAWHZRZDX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.66, ALogP 5.18, HBA 4, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PFSXDSDKHFWSFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 636.49, ALogP 3.77, HBA 8, HBD 2, PSA 133.38, QED 0.17
Compound (SMILES): Cl.OCCC/C(=C(\c1ccccc1)c1ccc(C2CCN(C3CC3)CC2)cc1)c1ccccc1
InChIKey: KVEQWRKDLBYACD-DSPABWSOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.63, ALogP 6.76, HBA 2, HBD 1, PSA 23.47, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: KLQJTPJPUDKVBG-FARCUNLSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.29, ALogP 3.72, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: XRQXVZXFWAJCJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.52, ALogP 2.74, HBA 11, HBD 3, PSA 167.49, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2c(C(N)=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: NJKBBJHJFMCOBH-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.79, ALogP 3.65, HBA 2, HBD 2, PSA 62.12, QED 0.77
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-QBIPVTRNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1381.61
Compound (SMILES): Cc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1S(N)(=O)=O
InChIKey: KQWZBDSVBOVGOR-WUKNDPDISA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 335.34, ALogP 2.46, HBA 6, HBD 3, PSA 142.41, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1ccccc1
InChIKey: PPGVMDHDFFCWER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 5.87, HBA 5, HBD 1, PSA 67.6, QED 0.32