lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1
InChIKey: HYIUKWUUXPIGPN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 291.36, ALogP 2.96, HBA 6, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1
InChIKey: BLLYZWFUXWXJGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.34, ALogP 3.26, HBA 3, HBD 3, PSA 57.28, QED 0.68
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Nc2cccnc2)c1
InChIKey: OWVIDUFVZVAJDO-SOFGYWHQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 241.25, ALogP 3.07, HBA 4, HBD 1, PSA 68.06, QED 0.66
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: YXLUICLLJNYGQS-HLADLETHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate pretreated with NADPH
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 700.7, ALogP 6.47, HBA 8, HBD 1, PSA 95.44, QED 0.27
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NCc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)cc2)cc1.N
InChIKey: ZBLNPPNIIAMDSB-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.56, ALogP 5.94, HBA 6, HBD 4, PSA 128.87, QED 0.11
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)cc1
InChIKey: QTZOHQASNIQXPT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Induction of AKT2 degradation in human NCI-H1975 cells assessed as reduction in AKT2 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 871.18, ALogP 9.71, HBA 10, HBD 3, PSA 133.72, QED 0.05
Compound (SMILES): O=S1(=O)N(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2N1CCC3
InChIKey: GGPXOELINLEIPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.09, ALogP 4.54, HBA 4, HBD 0, PSA 47.1, QED 0.51
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: HBGFMECMJXIZLM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.35, ALogP 3.26, HBA 6, HBD 0, PSA 90.65, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: QKJZSKDMERAPEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1366.41
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: MYNLZQRULWJZIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): CCCN(CC(F)(F)F)c1cc(Br)c(C#N)s1
InChIKey: OLCJCOHUOJPPBI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Partial agonist activity at human neprilysin expressed in CHP-212 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.17, ALogP 4.16, HBA 3, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): C=CCn1cc(Nc2ncnc(-c3cccnc3Nc3c(Cl)c(OC)cc(OC)c3Cl)n2)cn1
InChIKey: FMYCPNBASOLHNV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 3087 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.36, ALogP 5.13, HBA 10, HBD 2, PSA 111.9, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: RWSXMGOKPQHHNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 407.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.54, ALogP 5.16, HBA 7, HBD 4, PSA 134.92, QED 0.24
Compound (SMILES): Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(Br)cc3Cl)nn12
InChIKey: ALGOCFFJWFCMTN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.65, ALogP 2.38, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIKey: PWCWJGVVNQGGDX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells at + 80 mV assessed as leftward shift change in half activation potential measured after 24 hrs by whole cell patch clamp based electrophysiological method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.42, ALogP 5.41, HBA 3, HBD 3, PSA 67.15, QED 0.47
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: NMZXDKATMCDEBO-CDJZJNNCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 647.81, ALogP 3.8, HBA 10, HBD 3, PSA 131.34, QED 0.28
Compound (SMILES): O=C(Nc1ccc(N2CCC3(CC2)CC(C(=O)O)C3)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: VUOQXGJJZVFPTI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 in serum starved HEK293 cells assessed as inhibition of triglyceride synthesis incubated for 20 mins followed by 13C-addition of 13C-oleic acid pre-complexed with BSA for 120 mins by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.46, ALogP 3.82, HBA 8, HBD 3, PSA 133.48, QED 0.48
Compound (SMILES): O=C(Sc1nncs1)c1cc2ccccc2[nH]1
InChIKey: URXPMJOIEGWCKF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 261.33, ALogP 2.95, HBA 5, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)CC1
InChIKey: WCTVWAJIFXAOEX-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.37, ALogP 3.54, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccccc6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: FBIPVHNFXGBUQO-RTZOWOBBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 749.53, ALogP -0.07, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): COc1cc2nc(NCCCCCCC(=O)NO)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: QOBAMCAMCSCFMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.63, ALogP 3.8, HBA 9, HBD 4, PSA 120.87, QED 0.19
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CN(C(C)=O)C4)nn23)c1
InChIKey: MMCIUMOGDVOFIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 445.48, ALogP 1.77, HBA 8, HBD 1, PSA 106.65, QED 0.5
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(C(F)(F)F)ccc2S1
InChIKey: OQPPGZPVQXBCFK-ZDUSSCGKSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.31, ALogP 2.48, HBA 4, HBD 2, PSA 74.95, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3cccc(/C=C/C(=O)NO)c3)c2cc1OCCCN1CCOCC1
InChIKey: MBVXNKJQHZUWBV-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect High5 cells using baculovirus expression system using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate incubated for 24 hrs by multilabel plate reader method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.54, ALogP 3, HBA 9, HBD 3, PSA 118.07, QED 0.17
Compound (SMILES): Cc1nc(OCCCCCn2cc(CCCn3cc(Br)c(C)c(NC(=O)C4CCCCCC4)c3=O)nn2)c(C(=O)NC2CCCCCC2)cc1Br
InChIKey: SKYDUKDWTNBMQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as enhancement of beta arrestin-2 recruitment incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 831.69, ALogP 8.22, HBA 9, HBD 2, PSA 133.03, QED 0.12
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NO
InChIKey: OOGFXKQPKBAVOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.41, ALogP 2.57, HBA 5, HBD 2, PSA 96.67, QED 0.44
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(F)cc2)s1
InChIKey: XJHKAGGRAPVBKR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 325.37, ALogP 3.32, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: IEENFQFREXVVSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by UV spectrophotometric analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 437.52, ALogP 3.71, HBA 6, HBD 1, PSA 94.22, QED 0.63
Compound (SMILES): Cc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1
InChIKey: QTNZVPFRMKRODX-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 618.8, ALogP 3.92, HBA 5, HBD 5, PSA 157.48, QED 0.18
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(Nc4cnc(C5CC5)nc4)c3Cl)CC2=O)CCO1
InChIKey: RUZADINCVKIRSK-NPALWHDTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 468.99, ALogP 4.29, HBA 6, HBD 3, PSA 103.23, QED 0.6
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cnn3c2C)cc1
InChIKey: QXMLOAUNAUUWLN-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 507.56, ALogP 5.23, HBA 5, HBD 0, PSA 53.74, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)NCC(N)=O
InChIKey: JEYFESDOCVUCNG-LCRLSUSQSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 3091.55
Compound (SMILES): CCc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(CC)c1Cc1ccc(C)cc1
InChIKey: QXXPCIJTLZRFLS-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 535.61, ALogP 5.73, HBA 5, HBD 0, PSA 53.74, QED 0.32
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZLLSHIDDPSARBG-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 408.45, ALogP 4.4, HBA 6, HBD 2, PSA 99.36, QED 0.67
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(Cl)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIKey: NULIIDPESNDISC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 626.98, ALogP 5.52, HBA 8, HBD 2, PSA 135.64, QED 0.24
Compound (SMILES): O=C(Nc1cc(-c2cccc(Nc3ccccc3)c2)ccn1)C1CCOC1
InChIKey: VJEOTHSAASZFKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 359.43, ALogP 4.47, HBA 4, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): Cc1ccc(C#N)c(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: GTYWVIKESINVSC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: VVUCGQBSMMXJCL-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 2.36, HBA 5, HBD 3, PSA 85.16, QED 0.54
Compound (SMILES): Cc1cc(F)cc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: OEYXVRHHVPPZDZ-SFHVURJKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: QBSDZSVXFHUEOG-SFHVURJKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 401.42, ALogP 3.22, HBA 8, HBD 0, PSA 86.32, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2cccc(O)c2)cc1
InChIKey: ACSSPWKZTGOTAH-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.34, ALogP 0.8, HBA 5, HBD 3, PSA 121.85, QED 0.57
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccccc4)cc3)cnc2n1
InChIKey: URXOGQMRRPHSHR-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.47, ALogP 2.17, HBA 8, HBD 4, PSA 144.73, QED 0.36
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XUIXYHLPAUINEV-AMIYGGGRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.65, ALogP 7.13, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): COc1cc(C2CC(c3ccc(C)cc3)=NN2C(N)=S)cc(OC)c1OC
InChIKey: FHSOBKRBLSPERS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 385.49, ALogP 3.42, HBA 5, HBD 1, PSA 69.31, QED 0.8
Compound (SMILES): O=C1NC(=O)c2c(NCc3ccccc3[N+](=O)[O-])cccc21
InChIKey: VRCUYMIJOCAMSB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 2.09, HBA 5, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCCN2CCN(C)CC2)c1
InChIKey: SJKIQNSRANOUEL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 248.37, ALogP 1.15, HBA 4, HBD 1, PSA 45.39, QED 0.87
Compound (SMILES): CC(C)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIKey: PRBMAGHYRALAOF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Negative allosteric modulation activity at human P2X4 receptor expressed in human 1321N1 cells assessed as ATP induced calcium response by measuring ATP EC50 at 100 nM
Measurement: EC50 = 8965 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.43, ALogP 5.6, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: NQQBCMKZBQOLKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 374.37, ALogP 0.92, HBA 6, HBD 1, PSA 123.84, QED 0.63
Compound (SMILES): O=S1(=O)CC=Cc2ccc(Br)cc2O1
InChIKey: IQOGAABNLNHAOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 275.12, ALogP 2.18, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CCC(=O)N(Cc1ccc(OC)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GWYWJSSAZZBMOU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 365.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 380.53, ALogP 4.14, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): O=C(NCCCCCCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: LQACCULQLKHGMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.98, ALogP 3.24, HBA 6, HBD 1, PSA 74.88, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: FGDQNZAZTMSLCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 616.74, ALogP 6.62, HBA 8, HBD 2, PSA 120, QED 0.18
Compound (SMILES): CCN1C[C@@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: UNHXQQRCALBVBC-ZFWWWQNUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 266.38, ALogP 1.38, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCNC(=O)OCC3C4CCc5c6nnc(c5CCC43)SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KBLNYXZHILRCGF-ALGWQCERSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 4759.56
Compound (SMILES): Cc1ccc2[nH]cc(CNCC3(N4CCCC4)COC3)c2c1
InChIKey: VTNHHSDFQBXNIS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 299.42, ALogP 2.43, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): COC(=O)N1CCC(Cn2c(Cc3ccc(Cl)cc3)nc3cc(C)ccc32)CC1
InChIKey: UWIVCUPYGZJQHQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R/P2X3R by cell based assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 411.93, ALogP 5.07, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cc(Br)ccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: MRXCLHVAIIGTOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 145.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 567.45, ALogP 6.53, HBA 6, HBD 4, PSA 122.03, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1nc2ccc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cc1C#N
InChIKey: ISCQNYDKWVQBAD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.42, ALogP 7.27, HBA 6, HBD 2, PSA 96.27, QED 0.24
Compound (SMILES): CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
InChIKey: OPCZBBDJOVZICW-UXHICEINSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: MNK2a In Vitro Kinase Assay (Assay 2): ASSAY SETUP: The inhibition of kinase activity of MNK2a was assessed using pre-activated GST-MNK2a. The white, 384-well OptiPlate F plates were purchased from PerkinElmer. The ADP-Glo Kinase Assay (including ultra pure ATP) was purchased from Promega (V9103). Activated MNK2a was obtained as described in WO2011/104340. The unlabeled eIF4E peptide (NH2-TATKSGSTTKNR-CONH2), differing from Seq. ID No. 5 of WO 2011/104340 by the C-terminal CONH2 group, was purchased from Thermo Fisher Scientific. All other materials were of highest grade commercially available. Compounds are tested in either serial dilutions or single dose concentrations. The compound stock solutions are 10 mM in 100% DMSO The serial compound dilutions are prepared in 100% DMSO followed by 1:27.3 intermediate dilution in assay buffer. The final DMSO concentration in assay will be <3%.In the 384-well plates 3 μl of test compound from the intermediate dilutionis mixed with 4 μl of the activated MNK2 enzyme (final concentration of 10 nM) and 4 μl of the peptide (final concentration of 25 μM)/ultra pure ATP (final concentration of 20 μM), all dissolved in assay buffer. This step is followed by an incubation time of 90 min, then 10 μl of ADP Glo reagent are added, followed by 40 min of incubation. Then 20 μl of kinase detection reagent are admixed. The plates are sealed and after an incubation period of 30 min, the luminescence signal is measured in an Envision reader to determine the amount of produced ADP. All incubation steps are performed at room temperature.The assay buffer consists of 20 mM HEPES, 2 mM DTT, 0.01% BSA, 20 mM MgCl2 and 0.1% Pluronic F-127.Each assay microtiter plate contains wells with vehicle controls instead of compound (1% DMSO in water) as reference for the high signal (100% CTL, high signal), and wells containing a potent MNK2 inhibitor (final 20 μM, 1% DMSO) as reference for low signal (0% CTL, low signal).The luminescent signal generated is proportional to the ADP concentration produced and is correlated with activated MNK2 activity. The analysis of the data is performed by the calculation of the percentage of ATP consumption of activated MNK2 in the presence of the test compound compared to the consumption of ATP in the presence of activated MNK2 without compound. RLU(sample)−RLU(low control))*100/(RLU(high value)−RLU(low control)) [RLU=relative luminescence units]An inhibitor of the MNK2 enzyme will give values between 100% CTL (no inhibition) and 0% CTL (complete inhibition). Values of more than 100% CTL are normally related to compound/sample specific physico-chemical properties (e.g. solubility, light absorbance, fluorescence).IC50 values based on dose response curves are calculated with the AssayExplorer software.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.53, ALogP 3.97, HBA 8, HBD 1, PSA 94.93, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCN(C)CC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: KBDRUPVNPNTOJR-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 667.62, ALogP 6.63, HBA 8, HBD 3, PSA 101.65, QED 0.17
Compound (SMILES): CC(C)N1C[C@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: RLWVOPCGEYKLQM-ZBFHGGJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 > 37 nM (pChEMBL 7.432000160217285)
Descriptors: MW 280.41, ALogP 1.77, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIKey: YGRDQPIAALDLEG-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 391.46, ALogP 4.79, HBA 4, HBD 2, PSA 77.24, QED 0.68
Compound (SMILES): COCCOCCn1c2ccc(F)cc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21.[Cl-]
InChIKey: ZUXVASZSUFMGKK-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) monomer
Measurement: Kd = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 485.58, ALogP 5.2, HBA 4, HBD 1, PSA 47.5, QED 0.22
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCNC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: WNXWURGDGPJBCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 409.37, ALogP 1.51, HBA 7, HBD 2, PSA 109.5, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C=CCS(=O)(=O)O3)cc1
InChIKey: FEIFASDPKYENCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.35, ALogP 3.1, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
InChIKey: NKTBXDIJVDKJRR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as reduction in acetaminophen metabolite formation incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.47, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.36
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: PGECWGQWQVBMPM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: WUWAIBYOOHQJEL-MRAWFPONSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 526.59, ALogP 1.26, HBA 11, HBD 5, PSA 163.88, QED 0.26
Compound (SMILES): COC(=O)C1CCN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(Cl)c4)C3)cc2)C1
InChIKey: QXUHCFVRCLLEBB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.97, ALogP 4.99, HBA 6, HBD 0, PSA 60.36, QED 0.55
Compound (SMILES): CC(C)C[C@H](N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
InChIKey: FMNWOBLAZAYOSG-SFHVURJKSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of BIKE (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 316.41, ALogP 4.21, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIKey: FXQJMZONPDKEJC-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.46, ALogP 5.01, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2CCc1ccc(F)cc1
InChIKey: MNQAJXVBBSGBHE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 385.55, ALogP 4.76, HBA 2, HBD 2, PSA 27.3, QED 0.73
Compound (SMILES): CCNNC(=O)c1csc(-c2cccnc2)n1
InChIKey: RRMRRJHOOJCCFB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 248.31, ALogP 1.46, HBA 5, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(F)c(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: MIWWARHIDNFXAZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61851
Assay: Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.38, ALogP 2.3, HBA 7, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc2[nH]1
InChIKey: MLVVOWKKUORGGR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor expressed in CHO cells measured by radioligand binding assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.23, ALogP 2.3, HBA 3, HBD 2, PSA 78.61, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(Nc2cccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6cnccc6c5)ccc4C)cn3)c2)CC1
InChIKey: JLONRANGHBAJIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of (S)-3-(3-(5-acrylamido-6-(3-(5-(2-methyl-5-(3-(trifluoromethyl)benzamido)benzamido)pyrimidin-2-ylamino)phenylamino)-6-oxohexylamino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide binding to BLK in human NAMALVA cells preincubated for 1 hr followed by compound washout for three times and treated with probe for 1 hr by competitive labeling assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 626.72, ALogP 6.17, HBA 8, HBD 4, PSA 141.24, QED 0.14
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCCC3
InChIKey: NLMUWPSPDSKZJC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 346.43, ALogP 3.21, HBA 4, HBD 3, PSA 87.82, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: JCIGJBGCHCAMMB-DGTRGAFGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1006.11
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccc(F)cc4N)s3)ncn2)CC1
InChIKey: FOYDGOBFRZQHEU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin)
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 442.52, ALogP 2.79, HBA 9, HBD 3, PSA 112.3, QED 0.5
Compound (SMILES): Cc1c(O)ccc(Cl)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: HDTPGKBMQBCWBG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.8, ALogP 2.92, HBA 6, HBD 3, PSA 120.05, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: OMGNESNLXGMXAS-FHWLQOOXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP-3 (Tyr18 to Cys477 residues ) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 690.16, ALogP 1.24, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: AJPGJXQUOQMWSL-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: Table 24: This Example illustrates that exemplary compounds of the present invention prevent KRas-mediated GTP nucleotide exchange mediated by SOS1 to inhibit KRas activity thereby inhibiting the generation of the downstream effector pERK. MKN1 cells (15,000/w) or H358 (30,000/w) were seeded in a black clear flat bottom 96-well cell culture plate (Corning, #3904) and incubated at 37° C. overnight. Assay day 1, cells were dosed with compounds of Formula (I) with a 10 μm starting concentration and serially diluted 3× for a total of 9 concentrations. The cells were incubated for approximately 0.5-1 hour with the compounds solubilized in DMSO at 37° C. Cells were immediately fixed by adding 50 μL of 4% formaldehyde to all wells in a fume hood and the plates were incubated for 20 minutes at room temperature. The formaldehyde was discarded from the plates and 150 μL of ice-cold methanol was added to permeabilize the cells for 10 minutes at −20° C. The methanol was discarded from each of the plates and any liquid remaining in the plate by tapping the plate against paper towels. Cells were then blocked with 150 μL of Odyssey blocking buffer (LI-COR Biosciences #927-50010) using 0.05% Tween for 1 hour at room temperature on a shaker. The blocking buffer was discarded and 50 μL of primary antibodies pERK (cell signaling Technology #9101L; Rabbit, 1:500) and GapDH (Millipore #MAB34; Mouse, 1:5000) diluted in Odyssey blocking buffer was added. The plates were incubated overnight at 4° C. on a shaker. On Assay Day 2, the primary antibody solution was removed. Each plate was washed 3× times with 150 μL of 1×PBST (PBS+0.1% Tween 20) and incubated with 50 μL of secondary antibodies: Anti-Rabbit (LI-COR Biosciences #926-32211) and Anti-Mouse (LI-COR Biosciences #68070) at 1:800 dilution in Odyssey blocking buffer with Tween at room temperature on a shaker for 2 hours (protected from light). The secondary antibody solution as removed and each plate was washed with PBST 3× times. Any liquid remaining was discarded and the plate was imaged using the Licor Odyssey machine according to the manufacturer's instruction, using a set focus length at 3 mm and both 800 nm and 700 nm filters. The GAPDH normalized scan values for each well were divided by the average of vehicle wells to get the % of pERK inhibition. The IC50 values were then calculated with the Graph pad Prism software.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 430.48, ALogP 4.24, HBA 6, HBD 2, PSA 65.97, QED 0.65
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCC(c1ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn1)CC2
InChIKey: QKTPNXWLDUSRAW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 in serum starved HEK293 cells assessed as inhibition of triglyceride synthesis incubated for 20 mins followed by 13C-addition of 13C-oleic acid pre-complexed with BSA for 120 mins by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.56, ALogP 6.05, HBA 7, HBD 3, PSA 130.24, QED 0.34
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN(C)C)c4)c4ccccc43)cn12
InChIKey: PPZSTJQLZOPKBO-LGXAAPQCSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of recombinant human full length His-tagged p38gamma expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 679.87, ALogP 6.13, HBA 11, HBD 2, PSA 122.67, QED 0.19
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C(=O)Nc3ccccc3N)ccc2N2CCOCC2)cc1O
InChIKey: DASFUHPVLAUFCK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLa cells using BOC-K(Ac)-AMC as substrate measured after 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 476.53, ALogP 3, HBA 7, HBD 4, PSA 126.15, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCc3cc([N+](=O)[O-])ccc3C2=O)c(Br)c(OC)c1OC
InChIKey: GWNQGNBUWFEIQD-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of recombinant bovine mitochondrial MAO-A using benzylamine or serotonin as substrate incubated for 60 mins by fluorimetry assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 448.27, ALogP 4.6, HBA 6, HBD 0, PSA 87.9, QED 0.38
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C=C/c1ccccc1Br
InChIKey: WRGLRCQOQDVMSQ-MDZDMXLPSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRNXAQINDCOHGS-CBINBANVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 358.42, ALogP 3.47, HBA 7, HBD 2, PSA 111.15, QED 0.48
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)C(=O)C2)cc1
InChIKey: GGDYDLLLKOBJEX-BCRBLDSWSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Displacement of CPSF6 peptide from HIV1 capsid protein by surface plasmon resonance-based competition assay
Measurement: IC50 = 26310 nM (pChEMBL 4.579999923706055)
Descriptors: MW 820.84, ALogP 3.49, HBA 8, HBD 2, PSA 140.83, QED 0.16