lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3nc(F)cc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: NRKYICITCPBBEB-HSTJUUNISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 < 5.08 nM (pChEMBL 8.293999671936035)
Descriptors: MW 536.65, ALogP 4.7, HBA 7, HBD 1, PSA 90.9, QED 0.37
Compound (SMILES): CC1(C)NC(=O)c2ccc3nc2N1CCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: HEUDUTKTUQTOGI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 366.38, ALogP 1.18, HBA 7, HBD 2, PSA 105.14, QED 0.62
Compound (SMILES): Cn1cncc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: VINSCOZAZPCNEQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(I)cn5)CC4)c3)nc12
InChIKey: VQUQBABVYFSBGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 689.4 nM (pChEMBL 6.159999847412109)
Descriptors: MW 610.42, ALogP 3.03, HBA 7, HBD 4, PSA 158.99, QED 0.24
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZHSULWJCWFHCBW-BHLMYSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.99, ALogP 3.89, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HPZMBNAUJXFVNL-ZPTNXYKCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 504.03, ALogP 3.49, HBA 9, HBD 3, PSA 122.39, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccc4ccccc4c3)CC2)cc1
InChIKey: ACJVPQAYMMXRFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 409.56, ALogP 3.61, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: UECXADKPMGVFDR-HTFNCDPISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 553.4, ALogP 2.27, HBA 9, HBD 3, PSA 122.39, QED 0.27
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZXSCKGUKWIMOSM-YZSDQEEOSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.04, ALogP 4.67, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): CCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LJSHEDSLOSMRDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in human 1321N1 cells incubated for 30 mins by HTRF assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
InChIKey: HFPZHQLESGVWLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 365.42, ALogP 3.5, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PEFISWLTINOYMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3nccc1c3n2
InChIKey: PPZGIXPLPSHEHY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 347.38, ALogP 2.93, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC
InChIKey: MRKFVLTUFONGMP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using ppNAPEP-9101 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.37, ALogP 3.16, HBA 8, HBD 1, PSA 113.88, QED 0.32
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: GYPNCSYMNLQDPF-YZSDQEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 508.49, ALogP 4.94, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(-c2c[nH]cc2CNCCN)cc1
InChIKey: LUBCTIQAZDQPJR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 273.38, ALogP 2.52, HBA 3, HBD 3, PSA 63.07, QED 0.68
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 ITD mutant assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): C1=C(c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)COC1
InChIKey: YKOORZPNFGWYGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.54, ALogP 6.13, HBA 7, HBD 1, PSA 59.93, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: MBYJXKZXQPJSFR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: RODNKXOMRPTUKZ-DRYZDSLUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 497.34, ALogP 1.31, HBA 8, HBD 4, PSA 116.32, QED 0.35
Compound (SMILES): CC1CC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2cccc(n2)O1
InChIKey: ZDINNWICAGKAOR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): CC1CCCOc2cccc(n2)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: VVYRMBWTKGWEFU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2/C=C/P(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ZIOCJHIXZMBONN-IHHFMVCUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 71750 nM (pChEMBL 4.139999866485596)
Descriptors: MW 640.42, ALogP 0.95, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2cc1ccc2Cl
InChIKey: HROZDVMZVQYSLV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.8, ALogP 2.98, HBA 5, HBD 1, PSA 63.15, QED 0.68
Compound (SMILES): CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LZLRYJKMKKSIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 429.59, ALogP 3.09, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc3)CC2)cc1
InChIKey: HNQGAZGWTZVETD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 553.55, ALogP 4.38, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): CCC(Oc1cc(F)ccc1OC)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZKZMECIDSBGYIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1788 nM (pChEMBL 5.75)
Descriptors: MW 376.44, ALogP 1.88, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/C(N)=N/O
InChIKey: PPMGWZOVBXDTHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by ELISA analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 301.74, ALogP 2.45, HBA 5, HBD 2, PSA 88.8, QED 0.33
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: BJALGJWVBDCWDU-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.53, ALogP 1.9, HBA 8, HBD 2, PSA 95.51, QED 0.59
Compound (SMILES): CN1CC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: GXNQCMBLKZQYCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 2.72, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(Br)cc2)o1
InChIKey: HABXFULFAHHKNN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Time dependent inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells measured after 15 mins by FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): CCC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RIBIRLVPYUBCRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 414.41, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(F)c(Cl)c4)c4ncn(CC5CC5)c4n3)CC2)CC1
InChIKey: LFXYFFIMEFNDHC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 542.1, ALogP 4.56, HBA 8, HBD 2, PSA 82.34, QED 0.41
Compound (SMILES): CCC(Oc1cc(F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YGKRVQCZWFVTEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 364.4, ALogP 2.01, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](Oc1nc3ccccc3n1-c1ccccc1)C2
InChIKey: PULJCGFLKSMODH-PIIMJCKOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 using CHKtide as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 321.34, ALogP 3.07, HBA 7, HBD 0, PSA 78.34, QED 0.58
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: LCMVLFWIBUQNAX-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.52, ALogP 2.94, HBA 7, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: OWRAOAOTYDAVKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 450.39, ALogP 3.38, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): CN1CCC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: ITDUNAGUAFBFRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.37, ALogP 3.11, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 867.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): CC(Oc1cc(F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KYTWKFPFQDRWHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 350.37, ALogP 1.62, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CC(Oc1cc(F)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SVZPIQVLXWJEGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): CN1CC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZYXUEFQHTPCDNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 3.28, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: KFOYZMZJCMAUGA-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.47, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CN1[C@@H]2C[C@@H](Oc3nc4ccccc4n3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: VBTYLZVMQCAWDY-NSBXCQRDSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 347.42, ALogP 3.02, HBA 5, HBD 0, PSA 42.82, QED 0.68
Compound (SMILES): CC(Oc1cccc(F)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RDJVGBNSUWLUKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 350.37, ALogP 1.62, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: IJRUGZIZSARHLR-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CN1CCC(OC(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: RQDLDNLBJUDOFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 310.4, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): c1cnc2c(NC[C@@H]3CNCCO3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: HJCJFGMPMNBXRW-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.49, ALogP 1.93, HBA 8, HBD 2, PSA 84.43, QED 0.67
Compound (SMILES): CN1CCCC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: GZEKHKZVPHPQCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 307.4, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): N#Cc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: RCXLHSLQXPURIJ-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 = 42710 nM (pChEMBL 4.369999885559082)
Descriptors: MW 431.5, ALogP 1.8, HBA 9, HBD 2, PSA 108.22, QED 0.62
Compound (SMILES): c1cnc2c(NC[C@@H]3CNCCO3)nc(-c3ccc(C4CCOCC4)cc3)cc2n1
InChIKey: NZIYWLJVQWAPEO-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.5, ALogP 2.99, HBA 7, HBD 2, PSA 81.19, QED 0.68
Compound (SMILES): CN1CCC(Oc2nc3ccccc3n2-c2ccccc2)CC1
InChIKey: UWVWASPAVBANND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 307.4, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CN1CCN(Cc2nc3cccnc3n2-c2ccccc2C(=O)O)CC1
InChIKey: BRBVBRCNTVSDRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.41, ALogP 1.87, HBA 6, HBD 1, PSA 74.49, QED 0.77
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIKey: JTZIKJJODWLHHP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of his-tagged recombinant human PDE7A catalytic domain (S130 to S482 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](N)Cc2ccccc2)cc1.Cl
InChIKey: FXRYGOYFGKDBFY-LIBFECIDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 6, PSA 145.58, QED 0.17
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
InChIKey: PAQLCNBPWYBOJT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 98500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
InChIKey: RMNWCAVVOGDRGR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome using phenacetin as substrate preincubated with compound for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1
InChIKey: NENVTQZTFIQRHK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.62, ALogP 7.18, HBA 7, HBD 2, PSA 70.93, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)CCl)c3ccccc3)CC2)cc1
InChIKey: BWVZNCUGKXSBBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.98, ALogP 2.61, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): Cc1ccc(NC2CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: OJMWMNBVLAUFIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 373.52, ALogP 2.76, HBA 4, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: PJRBNNKAYRHMNT-BHLMYSNQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 480.44, ALogP 4.16, HBA 7, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: LWFSEIAZYYPLOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 359.5, ALogP 2.45, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): Cn1cccc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: ZGSRGMUNQNJRJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 357.44, ALogP 4.99, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): c1ccc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)cc1
InChIKey: UUUWVKHLQTUXIV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 2129 nM (pChEMBL 5.670000076293945)
Descriptors: MW 354.44, ALogP 5.65, HBA 5, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): N#CC1(Nc2ccc3ccccc3c2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZGQGKCMEUZXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.57, ALogP 3.5, HBA 5, HBD 2, PSA 99.22, QED 0.62
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: DFSDQJWWAXBBHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): CCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: IHJUENPGSBRDEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in human 1321N1 cells incubated for 30 mins by HTRF assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): Cc1ccsc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: XTCHKTGNNBBKHW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 374.49, ALogP 6.02, HBA 6, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: NRHZDVWFLPAECO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma (unknown origin) transfected in HEK293 cells incubated for 18 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.41, ALogP 6.11, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclinD3 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MEXZVHOUPRKREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 178.7 nM (pChEMBL 6.75)
Descriptors: MW 415.56, ALogP 2.78, HBA 4, HBD 1, PSA 83.71, QED 0.75
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: FGYOTSYWPQEGSP-RCGKAVQVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 492.09, ALogP 4.29, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LSYRXVWVZALKBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 8329 nM (pChEMBL 5.079999923706055)
Descriptors: MW 569.86, ALogP 7.08, HBA 4, HBD 1, PSA 83.71, QED 0.19
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cc[nH]n3)ccc2n1
InChIKey: IJWNWVKVBJUIJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Cc1ccc(NC2(C#N)CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BYSUGKGXHOFQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.53, ALogP 2.66, HBA 5, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: BKVJPJJTLCWVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 492.65, ALogP 3.25, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(I)cn5)CC4)c3)nc12
InChIKey: VQUQBABVYFSBGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 747.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 610.42, ALogP 3.03, HBA 7, HBD 4, PSA 158.99, QED 0.24
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZHSULWJCWFHCBW-BHLMYSNQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.99, ALogP 3.89, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccc4ccccc4c3)CC2)cc1
InChIKey: ACJVPQAYMMXRFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.56, ALogP 3.61, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZXSCKGUKWIMOSM-YZSDQEEOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 492.04, ALogP 4.67, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3nccc1c3n2
InChIKey: PPZGIXPLPSHEHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.38, ALogP 2.93, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC
InChIKey: MRKFVLTUFONGMP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.37, ALogP 3.16, HBA 8, HBD 1, PSA 113.88, QED 0.32
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 ITD/D835V double mutant assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): C1=C(c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)COC1
InChIKey: YKOORZPNFGWYGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 428.54, ALogP 6.13, HBA 7, HBD 1, PSA 59.93, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: MBYJXKZXQPJSFR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: RODNKXOMRPTUKZ-DRYZDSLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 497.34, ALogP 1.31, HBA 8, HBD 4, PSA 116.32, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LZLRYJKMKKSIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.59, ALogP 3.09, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc3)CC2)cc1
InChIKey: HNQGAZGWTZVETD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 173.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 553.55, ALogP 4.38, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(Br)cc2)o1
InChIKey: HABXFULFAHHKNN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Time dependent inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells measured after 30 mins by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(F)c(Cl)c4)c4ncn(CC5CC5)c4n3)CC2)CC1
InChIKey: LFXYFFIMEFNDHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 542.1, ALogP 4.56, HBA 8, HBD 2, PSA 82.34, QED 0.41
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by ELISA analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.34, ALogP 3.07, HBA 7, HBD 0, PSA 78.34, QED 0.58
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: LCMVLFWIBUQNAX-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.52, ALogP 2.94, HBA 7, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIKey: JTZIKJJODWLHHP-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of full-length recombinant human PDE8A using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
InChIKey: PAQLCNBPWYBOJT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
InChIKey: RMNWCAVVOGDRGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome using S-mephenytoin as substrate preincubated with compound for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)CCl)c3ccccc3)CC2)cc1
InChIKey: BWVZNCUGKXSBBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 435.98, ALogP 2.61, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): Cc1ccc(NC2CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: OJMWMNBVLAUFIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 373.52, ALogP 2.76, HBA 4, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: PJRBNNKAYRHMNT-BHLMYSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.44, ALogP 4.16, HBA 7, HBD 3, PSA 96.09, QED 0.42