lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)OCCCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: YAMKGNYQDCQDKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 789.92, ALogP 9.25, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccccc3)cc2c(=O)o1
InChIKey: JIGQZKREINLHBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human recombinant MAO-A assessed as inhibitory constant using varying levels of kynuramine as substrate by Lineweaver-burk plot analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 269.26, ALogP 2.06, HBA 4, HBD 1, PSA 72.3, QED 0.79
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-LBPRGKRZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: RCHCXFHRGGHVRF-RPBOFIJWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
InChIKey: XGKILEKRCLGRHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to mTOR (unknown origin) assessed as inhibition constant measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 408.47, ALogP 3.19, HBA 9, HBD 3, PSA 150.77, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(c3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1
InChIKey: SHUVVOQGUDSTTM-UHFFFAOYSA-N
Target: NADPH oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY0
Assay: Inhibition of human NOX3
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 389.51, ALogP 3.45, HBA 7, HBD 2, PSA 83.2, QED 0.71
Compound (SMILES): CN1CCN(CCNc2cc(NC(=O)c3cn(C)c4ccc(C=O)nc34)ncc2C#N)CC1
InChIKey: VKDXHKJJXMNLPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.52, ALogP 1.56, HBA 9, HBD 2, PSA 119.18, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: UHLLQFOPVCMGHN-GHRIWEEISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 791.89, ALogP 6.98, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2)n1
InChIKey: NMBRYEUXWVHUEM-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Binding affinity to human recombinant His-tagged ADCY10 assessed as dissociation constant and measured for 600 sec by SPR analysis
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 512.97, ALogP 2.67, HBA 9, HBD 1, PSA 116.23, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(C(N)=O)=CN(C)C(=O)[C@@H]2C
InChIKey: FTJOYPSFVDTSJA-SECBINFHSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.39, ALogP 0.88, HBA 4, HBD 1, PSA 97.54, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc(-c2cc3ncnc(N)c3cc2C(N)=O)c1
InChIKey: APSBNHLAVUNUOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KB catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 1.94, HBA 5, HBD 3, PSA 123.99, QED 0.68
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ccccc23)ccc1O
InChIKey: CQPTZSBTFPQERZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO demethylation activity expressed in Escherichia coli BL21 (DE3) incubated for 30 mins using 5-mer ssRNA oligonucleotide [GG(m6A)CU] as substrate by LCMS-based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](C(=O)Nc2ccc3scnc3c2)[C@@H](F)C1
InChIKey: IZSBBIJSWKIHSQ-KBPBESRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 2.33, HBA 7, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2Cl)[nH]1
InChIKey: KBVMOQFPXPZERR-RSXGOPAZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 550.15, ALogP 6.41, HBA 5, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): CCCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: MTWOBRGDYRMMHJ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.91, ALogP 2.48, HBA 5, HBD 2, PSA 110.32, QED 0.51
Compound (SMILES): CN1c2ccccc2C(=O)N2[C@H](C(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)Cc3c([nH]c4ccccc34)[C@@H]12
InChIKey: RXMOHINJKGQKDQ-IUDBTDONSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 556.63, ALogP 5.16, HBA 5, HBD 4, PSA 123.56, QED 0.23
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1
InChIKey: HEXYKZQZIBBLLM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1C[C@H](OC(=O)NCc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IVDJSZYKOWYHAZ-YKSBVNFPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 667.09, ALogP 3.23, HBA 13, HBD 5, PSA 227.4, QED 0.12
Compound (SMILES): O=C(OCCCCCN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCCOc1ccc2ccc(=O)oc2c1)c1c2ccccc2cc2ccccc12
InChIKey: NYVIWYYRTHNCCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 136.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 771.91, ALogP 10.75, HBA 8, HBD 0, PSA 95.28, QED 0.04
Compound (SMILES): CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4ccnn4C)c3)ccnc21
InChIKey: DXXSUFVJBBTTBM-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Binding affinity to recombinant dog GRP94 assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.54, ALogP 3.79, HBA 8, HBD 1, PSA 109.44, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: FXPADAPJDQKKIW-SXOMAYOGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 560.74, ALogP 6.42, HBA 7, HBD 1, PSA 97.56, QED 0.24
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOCC2)n1
InChIKey: DLESCEAYXHASOL-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Binding affinity to human recombinant His-tagged ADCY10 assessed as dissociation constant and measured for 600 sec by SPR analysis
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 464.9, ALogP 3.27, HBA 8, HBD 1, PSA 91.32, QED 0.51
Compound (SMILES): CC1(O)CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIKey: OTJPAEGXEIKXMR-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Binding affinity to human recombinant His-tagged ADCY10 assessed as dissociation constant and measured for 600 sec by SPR analysis
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 492.96, ALogP 3.79, HBA 8, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cn[nH]c2)c2cc([C@H](O)CO)ccc21
InChIKey: MNDAWZZJIIHLSL-QLJPJBMISA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.36, ALogP 1.4, HBA 4, HBD 3, PSA 89.45, QED 0.8
Compound (SMILES): CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: PZLDVTRVPWMLFG-QMMMGPOBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to mTOR (unknown origin) assessed as inhibition constant measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 384.42, ALogP 3.13, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc3c2=O)[nH]1
InChIKey: INNDKWJOTJXKOA-RPBOFIJWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): CCCCOc1ncnc2[nH]c(-c3ccc(N4CCN(C)CC4)cc3)c(-c3cccc(NC(=O)CC)c3)c12
InChIKey: WDSIBLZHXMDZKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 10 mins by HTRF assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 512.66, ALogP 5.57, HBA 6, HBD 2, PSA 86.38, QED 0.29
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccc4ccccc4c3)cc2c(=O)o1
InChIKey: JUTIETJDHJBZJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine as substrate at by DTNB reagent based spectrophotometric analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 319.32, ALogP 3.21, HBA 4, HBD 1, PSA 72.3, QED 0.63
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: UTFYKWYZSBIMFJ-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 541.55, ALogP 2.26, HBA 11, HBD 4, PSA 189.07, QED 0.22
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: FJHCEAFBOXETLM-HEHNFIMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 787.91, ALogP 8.87, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccn(CC)c(=O)c3cc2OC)o1
InChIKey: AQPHGJHVSVYQGD-IZLXSDGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 590.77, ALogP 5.89, HBA 8, HBD 1, PSA 106.67, QED 0.23
Compound (SMILES): CN(C)CCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C#N
InChIKey: YXZVQAWBCVCCOI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 1.88, HBA 8, HBD 2, PSA 115.94, QED 0.59
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N
InChIKey: OALSUHOXMJVJCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.57, ALogP 1.71, HBA 10, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ARMRJWAFXCJQKN-JIBZRZDWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 817.93, ALogP 7.38, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: CPKLUQZOENPOAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 3, HBA 9, HBD 1, PSA 96.25, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccc(Br)cc3)cc2c(=O)o1
InChIKey: NFBAAGDURJXKFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine as substrate at by DTNB reagent based spectrophotometric analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.15, ALogP 2.82, HBA 4, HBD 1, PSA 72.3, QED 0.79
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: CSKOUTFEATUTII-NBVRZTHBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 805.92, ALogP 7.37, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): CCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncn(C4CCCCC4)c(=O)c23)c1
InChIKey: PAGLOCXKPUTYNO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 10 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 538.7, ALogP 5.66, HBA 6, HBD 2, PSA 86.26, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: IMIFEJRHLBXZEU-RELWKKBWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 148.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 801.93, ALogP 9.26, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): COc1cccc2c1CCC(NC(=O)OCc1ccccc1)C2
InChIKey: IZYARDRBQJWTDL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: Ki = 0.264 nM (pChEMBL 9.579999923706055)
Descriptors: MW 311.38, ALogP 3.48, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
InChIKey: XBWKZLBEUSPLFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.04, ALogP 2.44, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): CC(Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cccc1Cl
InChIKey: QNEOFQSEYLTNNA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.37, ALogP 5.91, HBA 9, HBD 1, PSA 122.37, QED 0.22
Compound (SMILES): CCOc1ccc2c(c1)C(c1cn[nH]c1)=CN(C)C(=O)[C@@H]2C
InChIKey: WBGMNYXQTDAOTN-LLVKDONJSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.36, ALogP 2.77, HBA 3, HBD 1, PSA 58.22, QED 0.95
Compound (SMILES): CCOc1ccc2c(c1)C(c1cn(C)cn1)=CN(C)C(=O)[C@@H]2C
InChIKey: GJZVZCJWTFBXDP-GFCCVEGCSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.39, ALogP 2.78, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(c1cnn(C)c1)=CN(C)C(=O)[C@@H]2C
InChIKey: YJLPEIDBEOKJJP-GFCCVEGCSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.45, ALogP 2.18, HBA 5, HBD 0, PSA 72.27, QED 0.84
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1cccc(CO)c1
InChIKey: UNWGLQGHMTWDJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KB catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 1.47, HBA 5, HBD 3, PSA 115.12, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)C=CN(C)C(=O)C2C
InChIKey: SLGMCFONAUWPPY-UHFFFAOYSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 231.29, ALogP 2.63, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COCCNc1cc(NC(=O)c2c[nH]c3ccc(C=O)nc23)ncc1C#N
InChIKey: AZPWMAVPFRUEGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.37, ALogP 1.95, HBA 7, HBD 3, PSA 132.79, QED 0.43
Compound (SMILES): COc1cc(C(=O)OCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: DHWXTMGDPZMJPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 761.87, ALogP 8.47, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: RUBVTFQFJUWMIM-IZLXSDGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 573.78, ALogP 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): COc1ccc(C2=C(O)C(=O)C(c3ccc(OC)cc3)=C(O)C2=O)cc1
InChIKey: DOTVVGIJKMIBHU-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.34, ALogP 3.09, HBA 6, HBD 2, PSA 93.06, QED 0.82
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCNC(=O)C2)n1
InChIKey: MWXPBEVQULPVTM-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Binding affinity to human recombinant His-tagged ADCY10 assessed as dissociation constant and measured for 600 sec by SPR analysis
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 477.9, ALogP 2.37, HBA 8, HBD 2, PSA 111.19, QED 0.48
Compound (SMILES): OCCCCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4c3CC(c3ccccc3)N4)[nH]2)cc1
InChIKey: IIEIOLNIDXMMAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 504.61, ALogP 6.97, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc([C@H](O)CO)ccc21
InChIKey: CJVJSGBELMMESS-PIGZYNQJSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.38, ALogP 1.41, HBA 5, HBD 2, PSA 78.59, QED 0.89
Compound (SMILES): CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: NUTIUXAIJIJYGQ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.91, ALogP 2.48, HBA 5, HBD 2, PSA 110.32, QED 0.54
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: HGZCDZAZJVNMKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to mTOR (unknown origin) assessed as inhibition constant measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 384.42, ALogP 2.96, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C4CC4)ccc3c2)[nH]1
InChIKey: MGZXYPCLDJVRER-UHSQPCAPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 541.74, ALogP 6.32, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): COc1cc(C(=O)OCCCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: LQBYNJRJBRTEHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 779.88, ALogP 6.97, HBA 14, HBD 0, PSA 150.66, QED 0.04
Compound (SMILES): COCCOc1ccc2c(c1)C=CN(C)C(=O)[C@@H]2C
InChIKey: VKOANAYYQJZOOC-LLVKDONJSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 261.32, ALogP 2.26, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3ccncc3)cc2)[nH]1
InChIKey: UTPAUKFZOVQYCD-IZLXSDGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 527.71, ALogP 5.96, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2[nH]cnc2c1
InChIKey: WATBHWIEDLGEPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KB catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 304.31, ALogP 1.85, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3scnc3c2)CC1
InChIKey: GAOHPDNOIGNDGW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 2.38, HBA 7, HBD 1, PSA 97.19, QED 0.7
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCN(C)CC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: GVNSWAJQMADCRI-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 686.4, ALogP 5.22, HBA 10, HBD 1, PSA 129.27, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CCOCC1
InChIKey: ZQEMGSHFLAOJBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110Î´/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 ug/ml). Reactions are initiated by the addition of ATP containing 10 uCi of γ-32P-ATP to a final concentration 10 or 100 uM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 ul 1N HCl followed by 160 ul CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 uM).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 384.83, ALogP 3.27, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: LMUHNHWGUVQZSH-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 598.08, ALogP 3.69, HBA 6, HBD 4, PSA 151.45, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(ccc(=O)n3C)c2)[nH]1
InChIKey: LACAGKCCSRQIKI-RPBOFIJWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: QXMQDWOYOXVOQZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 552.58, ALogP 5.53, HBA 6, HBD 3, PSA 111.85, QED 0.24
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCC2)c2ccccc12
InChIKey: HYLGUMLPCYRSFA-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.95, ALogP 3.02, HBA 5, HBD 2, PSA 110.32, QED 0.51
Compound (SMILES): CC(C)CC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: JGRISWOXHZGZPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to mTOR (unknown origin) assessed as inhibition constant measured after 1 hr by TR-FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.42, ALogP 3.24, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)n2)c2ccccc21
InChIKey: SJIIPGOCKAIKKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M (unknown origin) incubated for 40 mins in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.58, ALogP 5.16, HBA 7, HBD 4, PSA 121.17, QED 0.13
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(CC)ccc3c2)[nH]1
InChIKey: YMGFKZMMMPLPMK-IAPPQJPRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 529.73, ALogP 6.01, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccncc3nc2OC)[nH]1
InChIKey: MQRZDKMXNGUVAV-RPWUZVMVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 532.69, ALogP 4.85, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)O[C@@H]1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2C)N(c2nc(N)nc(N)c2C#N)C1
InChIKey: OGHPCRCMIOOYQK-UZLBHIALSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 619.04, ALogP 2.12, HBA 13, HBD 4, PSA 218.61, QED 0.18
Compound (SMILES): Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(Nc2cccc3ccccc23)n1
InChIKey: XJZDKGZTSXGLMG-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 transfected in nucleoside transporter-deficient pig PK-15 cells assessed as inhibition of [3H]-uridine uptake by liquid scintillation counter analysis
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 429.5, ALogP 3.81, HBA 7, HBD 2, PSA 83.2, QED 0.5
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nnccc3c2)[nH]1
InChIKey: UUFQKZKLIQHUQX-NOZRDPDXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(C)=CN(C)C(=O)[C@@H]2C
InChIKey: XHIMPAXJFAVERQ-LLVKDONJSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.39, ALogP 2.42, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: LBKQDINTLRPUPJ-PWDIZTEBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 803.9, ALogP 6.99, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(CCO)ccc21
InChIKey: OBRWJGKEHZJNCP-SNVBAGLBSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 231.29, ALogP 1.77, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2)ccc1O
InChIKey: FIYSGGPIPRQSEQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO demethylation activity expressed in Escherichia coli BL21 (DE3) incubated for 30 mins using 5-mer ssRNA oligonucleotide [GG(m6A)CU] as substrate by LCMS-based assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.26, ALogP 1.27, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YUZYOYPFOLXCFW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using 15-mer ssRNA oligonucleotide [AUUGUGG(m6A)-CUGCAGC as substrate by SPE-MS-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.31, ALogP 1.13, HBA 7, HBD 4, PSA 137.85, QED 0.57
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4c(Cl)ccc(O)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: ATJKHELAJSCQES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110Î´/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 ug/ml). Reactions are initiated by the addition of ATP containing 10 uCi of γ-32P-ATP to a final concentration 10 or 100 uM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 ul 1N HCl followed by 160 ul CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 uM).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2C)[nH]1
InChIKey: CBSKBXWGBOXKGI-SXOMAYOGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 529.73, ALogP 6.06, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)o1
InChIKey: FCWOOKFVJLJSCB-IZLXSDGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 528.7, ALogP 6.22, HBA 6, HBD 1, PSA 88.33, QED 0.28
Compound (SMILES): COc1cc2c(c(OC)c1)CC(NC(=O)OCc1ccccc1)C2
InChIKey: BKFSLABZEPPKIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-nitrophenylacetate as substrate by spectrophotometry
Measurement: Ki = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 327.38, ALogP 3.1, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: VARVHYOTVXHELT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1093.29
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc(C(=O)O)cc2)ccc1O
InChIKey: MGSQMTWUEXIOHV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH preincubated for 15 mins followed by substrate addition and measured after 15 mins using ankyrin peptide HLEVVKLLLEAGADVNAQDK-CONH2 as substrate by SPE-MS-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.28, ALogP 1.04, HBA 6, HBD 5, PSA 148.85, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: UDWUBXLPCAHAQN-FOWTUZBSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 777.86, ALogP 6.59, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccncc3)ccc2F)c1
InChIKey: BHLLHZZJYJWRRD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C(F)(F)F
InChIKey: UFSUBLMYPKPVPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.38, ALogP 3.11, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(c1cc[nH]n1)=CN(C)C(=O)C2C
InChIKey: JBGZRMSDKXOUGQ-UHFFFAOYSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 297.36, ALogP 2.77, HBA 3, HBD 1, PSA 58.22, QED 0.95
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIKey: KXQWATBDGYYSLT-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 515.93, ALogP 2.02, HBA 7, HBD 2, PSA 136.62, QED 0.42
Compound (SMILES): NC1CC1c1ccc(NC(=O)CCCc2ccccc2)cc1
InChIKey: CRCCUAFDUKKGDY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST tagged LSD1 (residues 171 - 852) (unknown origin) overexpressed in Escherichia coli using ARTK(Me)2QTARKSTGGKAPRKQLAas substrate incubated for 20 mins by spectrophotometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.4, ALogP 3.46, HBA 2, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: IKKZJZVPINEDJP-PZYGRECOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cc(C(=O)OCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ISKFBHCVCONJQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 751.83, ALogP 6.19, HBA 14, HBD 0, PSA 150.66, QED 0.05
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)Sc3ccc4ccccc4c3)n2)CC1
InChIKey: AFNNYMZEMGROFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Raclopride from human 5-HT2AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 394.55, ALogP 3.39, HBA 7, HBD 1, PSA 71.17, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc3ncccc3c2)[nH]1
InChIKey: YOHLCDCODSEIAJ-RPWUZVMVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: CBDQDYXZWIQXDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 718.21, ALogP 3.26, HBA 12, HBD 2, PSA 171.33, QED 0.09