lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2
InChIKey: PTJHYSBTEDYVLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 386.27, ALogP 1.12, HBA 4, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2C(F)(F)F)CC1
InChIKey: DAGRMGLJEVZUJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 431.44, ALogP 4.8, HBA 5, HBD 1, PSA 44.29, QED 0.6
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CCOCC4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: ZHFYGXSOELYTQT-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of full length human ALDH1A2 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 452.51, ALogP 3.92, HBA 6, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): C[C@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-NSHDSACASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP or [3H]cAMP as the substrate) EUB0002477a PDE10A
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): COCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: CEBGUURUAFCIGS-UAVGYUILSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 562.11, ALogP 4.76, HBA 8, HBD 1, PSA 93.59, QED 0.37
Compound (SMILES): COc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: HKYPZLWCPQWHRL-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.53, ALogP 5.22, HBA 6, HBD 2, PSA 95.4, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: DZRJUXUROORQOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.6, ALogP 6.03, HBA 5, HBD 1, PSA 54.7, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(C(=O)c3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1
InChIKey: SCSKESFIGNPXKD-SFHVURJKSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 489.58, ALogP 2.24, HBA 8, HBD 1, PSA 127.31, QED 0.42
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CCNCC4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: RWSLPHBDZBEFLC-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of full length human ALDH1A2 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 3.5, HBA 6, HBD 3, PSA 86.36, QED 0.57
Compound (SMILES): Cc1ccccc1CO[C@H]1CCCN(Cc2ccc3c(cnn3C)c2)C1
InChIKey: LQPXVZLXNDSSPM-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 4.06, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccccc3)CC2)cc1
InChIKey: NHBYSWSQAAJYDR-HTXNQAPBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 360.44, ALogP 1.29, HBA 5, HBD 2, PSA 99.23, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)nn2)cc1
InChIKey: MYAHNUIYYOOZEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 18.29 nM (pChEMBL 7.739999771118164)
Descriptors: MW 503.5, ALogP 2.07, HBA 9, HBD 1, PSA 154.55, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: DODADZMFXZGOMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cc1ccc(NCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: BENIBYVETVNODM-GHTZIAJQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 406.6, ALogP 5.79, HBA 4, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): COc1cc(F)c([C@H]2CCN(CCC(F)F)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: VCXNANLLKWGXHE-LPHOPBHVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 473.9, ALogP 5.26, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#N)cc1Cl
InChIKey: MLKRCEWWRVAFRU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant human Cav1.2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.16, ALogP 4.01, HBA 4, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(O)C5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: PFNXVVQUHFIDFN-WFVPVVLXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat brain membrane histamine H3 receptor assessed as inhibition constant incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 452.68, ALogP 4.84, HBA 4, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: CCHVTQJMTUQCTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 4075 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.48, ALogP 2.17, HBA 9, HBD 1, PSA 159.14, QED 0.3
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1
InChIKey: UBFZZQYNCOPFNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma expressed in CHO cells co-expressing GAL4-NHR-LBD assessed as transcriptional repression preincubated for 6 hrs followed by luciferin addition by luminescence method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.88, ALogP 5.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: AHCZFQKDSCADKT-VZYDHVRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)c(OC)c1
InChIKey: KLNFUSMKWRINFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.53, ALogP 3.34, HBA 6, HBD 1, PSA 111.29, QED 0.6
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)c1
InChIKey: OVQFPKSIVQITJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha in human HEK293 cells incubated for 60 mins by luminescence based analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.44, ALogP 4.74, HBA 5, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIKey: RQXUPDSAFGWKMO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 4.55, HBA 5, HBD 1, PSA 64.42, QED 0.59
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2)c2cc[nH]c2c1=O
InChIKey: HCKOJNDQXGXWSS-SNAWJCMRSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged CECR2 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.41, ALogP 3.8, HBA 3, HBD 2, PSA 58.02, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: JQDWPQLTUCCHOR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins in presence of 0.2 uM of 2-OG by FP based competitive binding assay
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 306.3, ALogP 0.9, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): COCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=CO
InChIKey: UUWMRJJNLZLAAW-ZMBIFBSDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity against recombinant human adrenergic alpha1B receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.01, ALogP 3.26, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(Br)c(OC)c4)nn32)CC1
InChIKey: SRXKFAPDNBKKAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubated for 3 hrs by HTRF-based analysis
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 518.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.71, QED 0.57
Compound (SMILES): COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1
InChIKey: PBGPFWACZLCJFH-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.5, ALogP 3.6, HBA 6, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2C(=O)NO)cc1
InChIKey: WMYJDFANEQLDGP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 using Mca-Pro-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 20 to 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NS(C)(=O)=O)c2C#N)cc1
InChIKey: QAFDANAQCWQOFC-HSZRJFAPSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.62, ALogP 4.5, HBA 8, HBD 2, PSA 134.07, QED 0.32
Compound (SMILES): CC(C)C(C(=O)O)C(C)NC(=O)Nc1ccc(Br)cc1
InChIKey: GYDLWCFVSYYOGO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 343.22, ALogP 3.32, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: NQRJFGWIXSYDRE-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 434.45, ALogP 3.32, HBA 5, HBD 5, PSA 128.79, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3I)C4=O)nn2)cc1
InChIKey: OLVMEDORIQWFPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 54.32 nM (pChEMBL 7.260000228881836)
Descriptors: MW 629.39, ALogP 2.68, HBA 9, HBD 1, PSA 154.55, QED 0.19
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: SUBYPZBREZXPCW-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of STK4 (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.47, ALogP 2.58, HBA 7, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CCc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: NIQAXHRTVPHVOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inhibition of human GAL4-fused RORbeta LBD transfected in HEK293T cell measured for 16 to 20 hrs by by dual-glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.62, ALogP 4.61, HBA 5, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)CC1
InChIKey: VEKOTFOGNGVLSE-QAQDUYKDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.47, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)c2cc(C)[nH]c2c1=O
InChIKey: IHZXYEFDJOXHGJ-ONEGZZNKSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged TAF1 bromodomain 2 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.92, ALogP 4.01, HBA 4, HBD 1, PSA 67.33, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of RB1 phosphorylation in human OVCAR-3 cells assessed as reduction in phosphorylation at Serine 807/811 residue incubated for 1 hr by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)C4CCN(S(C)(=O)=O)CC4)cc3c2)cn1
InChIKey: GXCOUFPTCZUTEE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 681.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.5, ALogP 2.25, HBA 6, HBD 1, PSA 97.19, QED 0.71
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: HUAPVUVLSXALII-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human whole blood assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): C[C@H]1CN(CCOc2cc(CC(=O)O)ccc2Cl)CCN1c1nc2ccc(Cl)cc2s1
InChIKey: DORQQPRGWXDMDY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): CC#CC(=O)N1CC[C@H](N2CN(c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: ATTKNMWCPOFQHD-IBGZPJMESA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.51, ALogP 3.39, HBA 7, HBD 1, PSA 87.82, QED 0.62
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3S(C)(=O)=O)c2)n1
InChIKey: VAOLRFKJTAEDTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 4.36, HBA 7, HBD 2, PSA 105.56, QED 0.38
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: VCZPJHYQIPIKSV-PMACEKPBSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of STK4 (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 510.57, ALogP 4.46, HBA 7, HBD 2, PSA 92.27, QED 0.4
Compound (SMILES): CC(=O)NCCNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIKey: ZJRZWWGSQJZWFS-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle. IC50 values were generated from activity values performed at multiple concentrations.
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 469.95, ALogP 4.67, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: DDEWQOWVNDYQSR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: LanthaScreen TR-FRET Assay: IC50 values of compounds against WEE1 kinase enzyme were determined by LanthaScreen Terbium Labeled TR-FRET assay. Kinase assays were performed in 1× kinase buffer (#PV6135, Invitrogen, Life Technologies Grand Island, N.Y.) where total reaction volume was 10 μL in low-volume 384-well plates (#4511, Corning). Serially diluted compounds (3-fold) were incubated with WEE1 Enzyme (1 nM) (#PR7373A, Invitrogen, Life Technologies Grand Island, N.Y.) for 10 min, following which a mixture of ATP (10 μM) (#A1852, Sigma, St-Louis, Mo.) and fluorescent-PolyGT substrate (200 nM) (#PV3610, Invitrogen, Life Technologies Grand Island, N.Y.) was added and incubated in dark at room temperature for 1 h. After 1 h, 10 L stop solution containing Terbium labeled antibody (4 nM) (#PV3529, Invitrogen, Life Technologies Grand Island, N.Y.) and EDTA (#E5134, Sigma, St-Louis, Mo.) (20 mM) in TR-FRET dilution buffer (#PV3574, Invitrogen, Life Technologies Grand Island, N.Y.) was added. Readings were taken in a Synergy Neo Plate reader (BioTek, Winooski) at single excitation of 340 nm and Dual emission at 495 nm and 520 nm respectively.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 499.62, ALogP 3.86, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): CCCc1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: JTBZUSIDMCXPIU-ZYHUDNBSSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) incubated for 120 mins in presence of ATP by HotSpot kinase assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 259.36, ALogP 1.97, HBA 5, HBD 2, PSA 68.24, QED 0.88
Compound (SMILES): CC(C)n1nc(N2CC(CO)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: HNTONTFODLPNDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 509.6, ALogP 2.18, HBA 12, HBD 2, PSA 143.95, QED 0.36
Compound (SMILES): Clc1ccc(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c(Cl)c1
InChIKey: QJQFWXRUJUNRHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 445.7, ALogP 4.98, HBA 7, HBD 0, PSA 69.61, QED 0.39
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(COC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: IPPGGAXXAKWHHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1053.66
Compound (SMILES): O=C1CC2CCCc3ccsc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: BSRISIKVNVNLJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 450.65, ALogP 4.24, HBA 5, HBD 0, PSA 39.15, QED 0.59
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(CC)CNS(=O)(=O)C3CC3)c2C#N)cc1
InChIKey: BLCOUIKFZMXMJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.68, ALogP 5.51, HBA 7, HBD 2, PSA 117, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2
InChIKey: PTJHYSBTEDYVLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Inhibition of Nek7 (unknown origin)
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 386.27, ALogP 1.12, HBA 4, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CCOCC4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: ZHFYGXSOELYTQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length human ALDH2 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 452.51, ALogP 3.92, HBA 6, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): C[C@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-NSHDSACASA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP or [3H]cAMP as the substrate) EUB0002477a PDE2A
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): COCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: CEBGUURUAFCIGS-UAVGYUILSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 562.11, ALogP 4.76, HBA 8, HBD 1, PSA 93.59, QED 0.37
Compound (SMILES): COc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: HKYPZLWCPQWHRL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.53, ALogP 5.22, HBA 6, HBD 2, PSA 95.4, QED 0.43
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CCNCC4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: RWSLPHBDZBEFLC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length human ALDH2 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 451.53, ALogP 3.5, HBA 6, HBD 3, PSA 86.36, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)nn2)cc1
InChIKey: MYAHNUIYYOOZEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 24.24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.5, ALogP 2.07, HBA 9, HBD 1, PSA 154.55, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 in inactivated condition by manual patch-clamp assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#N)cc1Cl
InChIKey: MLKRCEWWRVAFRU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Inhibition of recombinant human KCNQ1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.16, ALogP 4.01, HBA 4, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1
InChIKey: UBFZZQYNCOPFNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CHO cells co-expressing GAL4-NHR-LBD assessed as transcriptional activation preincubated for 6 hrs followed by luciferin addition by luminescence method
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 476.88, ALogP 5.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: AHCZFQKDSCADKT-VZYDHVRKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIKey: RQXUPDSAFGWKMO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 4.55, HBA 5, HBD 1, PSA 64.42, QED 0.59
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2)c2cc[nH]c2c1=O
InChIKey: HCKOJNDQXGXWSS-SNAWJCMRSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged TAF1 bromodomain 2 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.41, ALogP 3.8, HBA 3, HBD 2, PSA 58.02, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: JQDWPQLTUCCHOR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 56760 nM (pChEMBL 4.25)
Descriptors: MW 306.3, ALogP 0.9, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): COCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=CO
InChIKey: UUWMRJJNLZLAAW-ZMBIFBSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO-K1 cell membrane measured after 45 mins by topcount scintillation counting method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.01, ALogP 3.26, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1
InChIKey: PBGPFWACZLCJFH-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 6496 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.5, ALogP 3.6, HBA 6, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2C(=O)NO)cc1
InChIKey: WMYJDFANEQLDGP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using Mca-Pro-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 20 to 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): CC(C)C(C(=O)O)C(C)NC(=O)Nc1ccc(Br)cc1
InChIKey: GYDLWCFVSYYOGO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 3239 nM (pChEMBL 5.489999771118164)
Descriptors: MW 343.22, ALogP 3.32, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: SUBYPZBREZXPCW-GJZGRUSLSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human whole blood assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.47, ALogP 2.58, HBA 7, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)CC1
InChIKey: VEKOTFOGNGVLSE-QAQDUYKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 353.47, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)c2cc(C)[nH]c2c1=O
InChIKey: IHZXYEFDJOXHGJ-ONEGZZNKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) expressed in human U2OS-C433 cells assessed as induction of protein bromodomain localization from chromatin by measuring formation of large nuclear puncta by fluorescence based assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.92, ALogP 4.01, HBA 4, HBD 1, PSA 67.33, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of XO44 binding to CDK2 in human KURAMOCHI cells preincubated with compound by Western blot analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)C4CCN(S(C)(=O)=O)CC4)cc3c2)cn1
InChIKey: GXCOUFPTCZUTEE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.5, ALogP 2.25, HBA 6, HBD 1, PSA 97.19, QED 0.71
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: HUAPVUVLSXALII-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μL of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): C[C@H]1CN(CCOc2cc(CC(=O)O)ccc2Cl)CCN1c1nc2ccc(Cl)cc2s1
InChIKey: DORQQPRGWXDMDY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3S(C)(=O)=O)c2)n1
InChIKey: VAOLRFKJTAEDTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 476.54, ALogP 4.36, HBA 7, HBD 2, PSA 105.56, QED 0.38
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: VCZPJHYQIPIKSV-PMACEKPBSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human whole blood assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 510.57, ALogP 4.46, HBA 7, HBD 2, PSA 92.27, QED 0.4
Compound (SMILES): CC(=O)NCCNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIKey: ZJRZWWGSQJZWFS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle. IC50 values were generated from activity values performed at multiple concentrations.
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 469.95, ALogP 4.67, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): CCCc1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: JTBZUSIDMCXPIU-ZYHUDNBSSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 120 mins in presence of ATP by HotSpot kinase assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 259.36, ALogP 1.97, HBA 5, HBD 2, PSA 68.24, QED 0.88
Compound (SMILES): CC(C)n1nc(N2CC(CO)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: HNTONTFODLPNDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.6, ALogP 2.18, HBA 12, HBD 2, PSA 143.95, QED 0.36
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(COC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: IPPGGAXXAKWHHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor expressed in human HEK293T cells assessed as inhibition of carbachol-induced G-protein signaling by measuring inositol accumulation preincubated for 30 mins followed by carbachol stimulation and measured after 90 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1053.66
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2
InChIKey: PTJHYSBTEDYVLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 (unknown origin)
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 386.27, ALogP 1.12, HBA 4, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): C[C@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-NSHDSACASA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP or [3H]cAMP as the substrate) EUB0002477a PDE7A
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): COCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: CEBGUURUAFCIGS-UAVGYUILSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 562.11, ALogP 4.76, HBA 8, HBD 1, PSA 93.59, QED 0.37
Compound (SMILES): COc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: HKYPZLWCPQWHRL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.53, ALogP 5.22, HBA 6, HBD 2, PSA 95.4, QED 0.43
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#N)cc1Cl
InChIKey: MLKRCEWWRVAFRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant hERG in the presence of dofetilide by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.16, ALogP 4.01, HBA 4, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1
InChIKey: UBFZZQYNCOPFNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inverse agonist activity at human PPARdelta expressed in CHO cells co-expressing GAL4-NHR-LBD assessed as transcriptional repression preincubated for 6 hrs followed by luciferin addition by luminescence method
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 476.88, ALogP 5.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: AHCZFQKDSCADKT-VZYDHVRKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIKey: RQXUPDSAFGWKMO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 4.55, HBA 5, HBD 1, PSA 64.42, QED 0.59
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2)c2cc[nH]c2c1=O
InChIKey: HCKOJNDQXGXWSS-SNAWJCMRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) expressed in human U2OS-C433 cells assessed as induction of protein bromodomain localization from chromatin by measuring formation of large nuclear puncta by fluorescence based assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 322.41, ALogP 3.8, HBA 3, HBD 2, PSA 58.02, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: JQDWPQLTUCCHOR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 51890 nM (pChEMBL 4.289999961853027)
Descriptors: MW 306.3, ALogP 0.9, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1
InChIKey: PBGPFWACZLCJFH-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 536.9 nM (pChEMBL 6.269999980926514)
Descriptors: MW 384.5, ALogP 3.6, HBA 6, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): CC(C)C(C(=O)O)C(C)NC(=O)Nc1ccc(Br)cc1
InChIKey: GYDLWCFVSYYOGO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 9941 nM (pChEMBL 5)
Descriptors: MW 343.22, ALogP 3.32, HBA 2, HBD 3, PSA 78.43, QED 0.77