lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(OC(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: XAXBTANDFXVVTI-BAILOTOSSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 582, ALogP 6.46, HBA 5, HBD 1, PSA 93.14, QED 0.29
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(C=O)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZZWSVOVSBNDFOA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 761.83, ALogP 6.74, HBA 13, HBD 0, PSA 150.44, QED 0.04
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@H]3CCC[C@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-XUXIUFHCSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: WSYLBNPTBTYVDS-OWDVXBOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 592.78, ALogP 6.71, HBA 6, HBD 1, PSA 52.19, QED 0.3
Compound (SMILES): CCC(CNC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
InChIKey: UGRVOYIHHOLSHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 388.54, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): COc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1C
InChIKey: HXRSXIPYPZGCEK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.54, ALogP 4.03, HBA 7, HBD 0, PSA 83.31, QED 0.61
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1
InChIKey: RTSMRTUJWIBZAN-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.46, ALogP 3.68, HBA 7, HBD 1, PSA 72.94, QED 0.43
Compound (SMILES): CC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: OVXPWLPUGMYBAI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.26, ALogP 2.12, HBA 4, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3[C@H](C)OC)n1)CN(C)CC2
InChIKey: CGMZTABBCRAQKE-HNNXBMFYSA-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 incubated for 1 hr by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.55, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN(C5CC5)CC4)cn3)ncc2Cl)c1
InChIKey: FQBJTPXARACKIP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.93, ALogP 5.32, HBA 7, HBD 2, PSA 69.21, QED 0.49
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2csc(Cc3cccc(Br)c3)c2)C[C@@H]1O
InChIKey: STRXGXNXKPBKCD-ZTQAJYAQSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 567.49, ALogP 2.89, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LEUXLENUTCCIOY-QEGGNFSNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): O=C1NCc2c1cccc2-c1cc(O)cc(F)c1
InChIKey: GONALQHDEVLMEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 6018 nM (pChEMBL 5.21999979019165)
Descriptors: MW 243.24, ALogP 2.44, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCCNC(C)=O
InChIKey: HJOUELOCKKMZBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 291.35, ALogP 1.97, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): c1cncc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: NOQMIVUGDYGFDO-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 379.51, ALogP 3.09, HBA 6, HBD 1, PSA 63.17, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UZPBROLABIBYNC-YXOGWZJSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): Cc1ccccc1[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: AIAHOWZTSKFLIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.32
Compound (SMILES): NC(=O)c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: BBAHHGUKMNYZTL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.53, ALogP 4.55, HBA 6, HBD 2, PSA 103.27, QED 0.42
Compound (SMILES): CCN1CCC(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIKey: BGKBXKRRVUCFLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.56, ALogP 4.71, HBA 5, HBD 1, PSA 73.93, QED 0.53
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: MGZYKIDOACEPBX-HVWQDESWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 889.58, ALogP 0.52, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(Br)cc1cc(C(=O)O)c(=O)oc12
InChIKey: IFOGUCVJAXMZEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.09, ALogP 2.06, HBA 6, HBD 2, PSA 135.02, QED 0.51
Compound (SMILES): COc1cc2nc(C)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: LMGRXYCLENIEMO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 452.52, ALogP 2.8, HBA 9, HBD 3, PSA 121.73, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SNNXLQDLWSXFSU-UNHORJANSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1093.3
Compound (SMILES): N#Cc1cc(COc2ccc(Cl)cc2Cl)cc(C(=O)O)c1
InChIKey: VTGRCTLDECIRKA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 100 uM of conjugated bilirubin by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.15, ALogP 4.14, HBA 3, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): Cn1c(Cc2nn(CCC=O)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UHIYFTCVVSBNTC-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 531.43, ALogP 3.74, HBA 9, HBD 1, PSA 111.77, QED 0.26
Compound (SMILES): CNc1cccc2c1NC(=O)C2(C)C
InChIKey: JKJOXJGLLJZNII-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 190.25, ALogP 1.96, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: NHNGIHXOKMSFOD-MRWFHJSOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 778.95, ALogP 4.75, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4nn(C)c5ccccc45)n3)cc2)CC1
InChIKey: XBLAREFJDPHRAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: NVANWUIOWBFDEC-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 461.01, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: GEAPGTJSSQICEG-QOONWRCPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to receptor incubated for 30 mins by BRET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1627.92
Compound (SMILES): COc1ncc(F)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: MXOCTLMVBIGSKH-VIFPVBQESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of A2A receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.33, ALogP 3.26, HBA 7, HBD 1, PSA 94.82, QED 0.65
Compound (SMILES): O=S(=O)(C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
InChIKey: IKDGMHLBCBZLCS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells assessed as inhibition of 17beta-estradiol-induced transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 517.53, ALogP 4.95, HBA 5, HBD 2, PSA 87.07, QED 0.48
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCOCC5)n4c3c2)c1
InChIKey: BSYIKIPUNRLIEZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.37, ALogP 4.08, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): Cc1cc(-c2nc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)on1
InChIKey: AYAJXNDPUHQQND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.49, ALogP 2.05, HBA 8, HBD 3, PSA 144.23, QED 0.55
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: CPJPPVHBLDOEOJ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 452.6, ALogP 4.99, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): COc1ncc(-c2cc(OC3CCC3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: XUWANCNKCKJBND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 403.46, ALogP 2.3, HBA 6, HBD 2, PSA 106.62, QED 0.77
Compound (SMILES): CN(C)CCCn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c2ccccc2c1=O
InChIKey: WCIVEKHHJRXVMF-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.51, ALogP 4.11, HBA 9, HBD 1, PSA 97.94, QED 0.29
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: QLCSKZVXUOKPBG-UZNBVYRHSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 865.09, ALogP 6.2, HBA 8, HBD 2, PSA 123.76, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)CN(C)CCCCOCCCCn2ccc3cc(ccc3c2=O)-c2cnc1[nH]2
InChIKey: BFGXDYFOPYGUQA-NDEPHWFRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 563.74, ALogP 5, HBA 7, HBD 2, PSA 109.32, QED 0.39
Compound (SMILES): C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIKey: MGHYGYDMVWSPBS-LEWJYISDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 553.64, ALogP 6.03, HBA 6, HBD 3, PSA 112.66, QED 0.24
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: BLGIUGAWFUDHOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 425.36, ALogP 3.82, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): CN(C[C@@H]1Cc2c(cccc2NC2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: CCWGZMAUYPELSW-URXFXBBRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.59, ALogP 3.27, HBA 5, HBD 3, PSA 52.22, QED 0.71
Compound (SMILES): Oc1ccccc1-c1nc(Cc2ccccc2)no1
InChIKey: YYPDSPUGDQIDOX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 15.94 nM (pChEMBL 7.800000190734863)
Descriptors: MW 252.27, ALogP 3.03, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CCCC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: XSIQDWROCVFQSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human Axl expressed in mouse BaF3 cells assessed as reduction in cell viability incubated for 2 days by cell titer glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.58, ALogP 4.18, HBA 9, HBD 2, PSA 140.45, QED 0.34
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: WWUFZGRXZMNNTM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.41, ALogP 2.69, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCOCC4)n3)nn2)cc1
InChIKey: LDTLKHNKPPBMQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 417.45, ALogP 0.12, HBA 10, HBD 1, PSA 138.35, QED 0.59
Compound (SMILES): O=C(NC1CCNCC1)c1c[nH]c2cc(-c3ccncc3)ccc12
InChIKey: OUOCEXLSPDHYTJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B (49 to 96 residues)/NS3 (2 to 184 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 320.4, ALogP 2.71, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: HDVBNYJXZKZVTD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 2614 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.47, ALogP 6.32, HBA 3, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCc5ccccc5)ncc34)CC2)cc(C)n1
InChIKey: RIXYJFUGGXKHPG-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.7, ALogP 5.55, HBA 7, HBD 2, PSA 96.17, QED 0.33
Compound (SMILES): COc1cc(-c2cc3[nH]c4ccc(C5CCNCC5)cc4c3c(C)c2C)cn2ncnc12
InChIKey: KFJDSCWFLGCINB-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 in HEK-Blue hTLR9 cells assessed as reduction in ODN2006-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.54, ALogP 5.12, HBA 5, HBD 2, PSA 67.24, QED 0.42
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Cl
InChIKey: ULJWNGPIHAALKF-ORXGBHRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by FLIPR method
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 436.63, ALogP -1.85, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: IERDXPUHGSILLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: FQFRYNVWFJCZOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 474.5, ALogP 3.78, HBA 8, HBD 2, PSA 127.41, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XNOMSXYPJLBWKR-BZNQNGANSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.36, ALogP -3.14, HBA 8, HBD 6, PSA 179.41, QED 0.33
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3cc(Cl)ccc3Cl)n2)CC1
InChIKey: OAYFFKDPUNMJMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 7924 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): COC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ACRYPFBNYMEDTL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 309.33, ALogP 2.85, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: KDYQGXDLDYYRDX-DEOSSOPVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.62, ALogP 3.75, HBA 7, HBD 3, PSA 149.23, QED 0.25
Compound (SMILES): Fc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: UGBDWDUEHMHBDO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 382.75, ALogP 5.78, HBA 4, HBD 2, PSA 49.84, QED 0.56
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1ccccc1O)CCC3
InChIKey: BGHPQGWCHCMYRN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation measured after 48 hrs by ThT flourescence assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.38, ALogP 2.97, HBA 5, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SQULGOCJFQHCRQ-GFWZJIFDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound K-Ras G12V mutant (1 to 185 residues) (unknown origin) expressed in Escherichia coli BL21 cells incubated for 2.5 hrs by fluorescence anisotropy
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1688.92
Compound (SMILES): COC(=O)N1c2ccc(C3(NC(=O)c4ccc(F)cc4)CC3)cc2[C@H]2CC[C@H]21
InChIKey: ULNIHFOLHILCPG-SJLPKXTDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as unbound compound concentration by human whole blood assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 380.42, ALogP 4.08, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: CQKGBMYHUARKBL-VXKWHMMOSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Activation of human TRPML3-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 399.56, ALogP 3.1, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIKey: UGLQOTZNBCEHHB-GXTWGEPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.84, ALogP 2.46, HBA 9, HBD 0, PSA 100.86, QED 0.51
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CCCC(C)C
InChIKey: GUFZIAOEZHMXKI-GIFPIDKJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 523.81, ALogP 5.04, HBA 3, HBD 3, PSA 72.69, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CSc2ccccc2)cc1
InChIKey: MMVOFFDQNAVGDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 402.4
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: AVKRLFMBOPHBOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.34, ALogP 4.51, HBA 5, HBD 3, PSA 102.16, QED 0.61
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
InChIKey: MXVXMWJOHZMDDT-ZDLGFXPLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 302.25, ALogP 2.46, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(F)cc2)cc1
InChIKey: YICHSKQGZLZABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 1602 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.38, ALogP 1.2, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Fc1ccc2c(c1)C(C1=CCNCC1)=Nc1cc(Cl)ccc1N2
InChIKey: VMCOQPDINSDQFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.79, ALogP 4.58, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: QSRVQCMYJZKFHJ-DNRKLUKYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 332.33, ALogP -2.5, HBA 7, HBD 5, PSA 159.18, QED 0.41
Compound (SMILES): CCCCC1(c2cc(O)c3cc(C)c(=O)oc3c2)CCCCC1
InChIKey: OXGIDMVFIFMGAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 314.43, ALogP 5.2, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: CAPFNEJTKCIVRA-IDJJVQAESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO by QPatch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.87, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): O=c1[nH]c2c(OCCNCc3ccccc3)cccc2n1Cc1ccccc1
InChIKey: ANHGJPIQEGVWNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using ATC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.46, ALogP 3.55, HBA 4, HBD 2, PSA 59.05, QED 0.46
Compound (SMILES): COC(=O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F
InChIKey: WWZILGNFFPBJFT-PXNMLYILSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 274.2, ALogP 1.76, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)c(F)c1
InChIKey: YWGJBRYPUNDFFF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 334.78, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cc1cc(-c2ccnc3[nH]c(-c4cnn(C)c4)nc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: GMMDLUVGCVNIFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 478.6, ALogP 5.56, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): CCCCCOc1ccc(-c2nnn(C[C@H](N)CC(=O)O)n2)cc1
InChIKey: UBJBMJVCOROOEO-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from recombinant human dopamine transporter by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.39, ALogP 1.71, HBA 7, HBD 2, PSA 116.15, QED 0.64
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: KPULSQQTOLRHKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 2822 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.53, ALogP 4.36, HBA 5, HBD 1, PSA 60.33, QED 0.43
Compound (SMILES): CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: WAPQUQFEOPBULC-YOMUDNKVSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 532.69, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): COc1ccn(-c2ccc(N3CCN(CCCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: WKFGRPZNHZHBDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Human 5-HT1A Receptor Binding Assay: Human HEK-293 cell homogenates (36 μg protein) were incubated at 22° C. for 60 minutes with 0.3 nM [3H]8-0H-DPAT (Perkin-Elmer) in the absence or presence of the test compound in a buffer solution containing 50 mM Tris-HCl (pH 7.4), 10 mM MgSO4, 0.5 mM EDTA and 2 μg/ml aprotinine.The non-specific binding value was determined by incubating the same mixture in the presence of 10 μM 8-OH-DPAT, which was used as the standard reference compound and tested in each experiment at several concentrations to obtain a competition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filter (GF/B, Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold 50 mM Tris-HCl using a 96-sample cell harvester (Unifilter, Packard). The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control radioligand specific binding.Data AnalysisBinding assay of [3H] 8-OH-DPAT (0.3 nM) with 5-HT1A receptor in human HEK-293 cell was tested by scintillation proximity assay of membrane. The test compounds were required to be tested at least three times in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value, and then calculated by ChengPrusoff equation to obtain Ki value, and Ki was the inhibition constant.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.63, ALogP 4.73, HBA 6, HBD 1, PSA 77.29, QED 0.34
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: QEJNJIFNEZVYAP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 618.75, ALogP 6.06, HBA 6, HBD 3, PSA 133.24, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(Cc3cc(F)cc(F)c3)C4(C)C)cc2)CC1
InChIKey: XHKNPVMZBCKSLF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.56, ALogP 3.94, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): Cn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CCCO)c2ccccc2c1=O
InChIKey: CNUYNTXJWXSAFC-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.44, ALogP 3.54, HBA 9, HBD 2, PSA 114.93, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3cc(C(=O)NCC4CCNCC4)[nH]c3c2)cc1
InChIKey: LTFNBFZRZBRYTM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B (49 to 96 residues)/NS3 (2 to 184 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.54, ALogP 4.86, HBA 2, HBD 3, PSA 56.92, QED 0.6
Compound (SMILES): CCc1cc(-c2nc3c(Cl)cc(OC)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: DUWRZIFULVNPGV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at human PAR4 expressed in Ga15-HEK293 cells assessed as reduction in PAR4 AP AYPGKF-NH2-induced cytosolic calcium incubated for 24 hrs by FLIPR - calcium mobilization assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 385.88, ALogP 4.43, HBA 6, HBD 0, PSA 57.01, QED 0.52
Compound (SMILES): CN(C)c1ncnc(-c2cnn3ncccc23)n1
InChIKey: PGYZOYQLDNJEFU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant measured up to 5 min by SPR method
Measurement: Kd = 153.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 241.26, ALogP 0.65, HBA 7, HBD 0, PSA 72.1, QED 0.66
Compound (SMILES): CCCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: PVTBYHYPWZSJAF-VMKDXUQRSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 658.93, ALogP 7.02, HBA 5, HBD 2, PSA 90.98, QED 0.13
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NXFJDIPRFJANKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5-HT2C
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.49, ALogP 3.06, HBA 5, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1
InChIKey: WNWQYZJEBKIGQP-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.48, ALogP 3.4, HBA 8, HBD 0, PSA 74.83, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2Cl)c1
InChIKey: IXVQMXXRQZSYJR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 401.25, ALogP 5.03, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IHRHACRFXNFJBN-AQHIEDMUSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 230.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.24, ALogP 3.04, HBA 6, HBD 1, PSA 76.99, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: RBYNLDMNBXNZMS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 589.12, ALogP 4.99, HBA 9, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIKey: WNGYCURBOWVNHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469, ALogP 6.31, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1
InChIKey: BOHYGHCQWOSGHW-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.43, ALogP 2.76, HBA 8, HBD 0, PSA 78.49, QED 0.41