lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of human wild type S6K2 using RBER-CHKtide as substrate in presence of ATP by hotspot assay
Measurement: IC50 = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin) incubated for 15 mins by HTRF method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)c1
InChIKey: HZKZEACHUUZJGQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.42, ALogP 3.24, HBA 5, HBD 2, PSA 105.39, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: HEUYOCWZUGZHBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.4, ALogP 1.14, HBA 6, HBD 2, PSA 128.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)cc2oc1=O
InChIKey: LFRNDFOAHFDPOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 525.33, ALogP 2.4, HBA 8, HBD 2, PSA 155, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Cl)c1
InChIKey: YGNRYCNTKYZEBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.82, ALogP 2.11, HBA 6, HBD 2, PSA 128.7, QED 0.62
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated for 15 mins followed by NADPH addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): COc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
InChIKey: KWCUYDDWUFSZAY-MHZLTWQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 15 mins by LC-MS/MS analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 520.56, ALogP 4.67, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Br)c(=O)oc2c1
InChIKey: XUENCDRKKKZBMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.27, ALogP 2.46, HBA 6, HBD 2, PSA 128.7, QED 0.58
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: YGALVRQYIBVKNK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.61, ALogP 4.35, HBA 4, HBD 5, PSA 119.56, QED 0.21
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: YZRLWPBYTMKRQR-LJAQVGFWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 545.61, ALogP 4.87, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(F)c1)NC2(C)C
InChIKey: MOLNYTDXFMAFGT-IOASZLSFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-epibatidine from sigma2 receptor (unknown origin)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at rat mGlu3 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)cn1
InChIKey: PNLPHGXRRNXSNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human whole blood spiked with CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIKey: YSVWRWHSYZIFDS-HOTGVXAUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by LC-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)ccc1Br
InChIKey: KRAYLQVJPUMBPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of full length FLT1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K9 tracer by NanoBRET assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 490.38, ALogP 3.75, HBA 7, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: WIQBEPAALNQBFG-VQTJNVASSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: FGFR2 Kinase Assay: Small molecule inhibition of FGFR2 kinase activity was evaluated using a fluorescence-based microfluidic mobility shift assay. FGFR2 catalyzes the production of ADP from ATP during phosphoryl transfer to the substrate peptide, FLPeptide30 (5-FAM-KKKKEEIYFFFCONH2) (Perkin Elmer, 760430). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product were measured and the ratio of these values used to generate % conversion of substrate to product by the LabChip EZ reader (Perkin Elmer). Wild type FGFR2 (Carna Bioscience, 08-134) at 0.06 nM was prepared with 1.5 μM substrate, 10 mM MgCl and 100 μM ATP in a butler containing 50 nM HEPES, 1 mM EGTA, 0.01% Brij-35, 0.05% BSA, and 2 mM DTT prior to addition of compounds in DMSO and incubation for 80 minutes at room temperature. The reaction was terminated by addition of 0.5 MEDIA. IC50 values were calculated using the inhibition of conversion ratio using Dotniatics Knowledge Solutions Studies curve fitting (Dotmatics, Bishops Stortford, UK, CM23).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.59, ALogP 2.39, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: OCLXYEAGJPJYDU-CLJLJLNGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by TR-FRET assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)cc(F)c1)NC2(C)C
InChIKey: FUJCLFTZQQVDRV-WQVCFCJDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-epibatidine from dopamine transporter (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(=O)ccoc3c2)cc1
InChIKey: MBVWGVDBVATASW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 6794 nM (pChEMBL 5.170000076293945)
Descriptors: MW 331.35, ALogP 2.02, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C#N)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: ODJYOEFFPIQYEF-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: FGFR2 Kinase Assay: Small molecule inhibition of FGFR2 kinase activity was evaluated using a fluorescence-based microfluidic mobility shift assay. FGFR2 catalyzes the production of ADP from ATP during phosphoryl transfer to the substrate peptide, FLPeptide30 (5-FAM-KKKKEEIYFFFCONH2) (Perkin Elmer, 760430). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product were measured and the ratio of these values used to generate % conversion of substrate to product by the LabChip EZ reader (Perkin Elmer). Wild type FGFR2 (Carna Bioscience, 08-134) at 0.06 nM was prepared with 1.5 μM substrate, 10 mM MgCl and 100 μM ATP in a butler containing 50 nM HEPES, 1 mM EGTA, 0.01% Brij-35, 0.05% BSA, and 2 mM DTT prior to addition of compounds in DMSO and incubation for 80 minutes at room temperature. The reaction was terminated by addition of 0.5 MEDIA. IC50 values were calculated using the inhibition of conversion ratio using Dotniatics Knowledge Solutions Studies curve fitting (Dotmatics, Bishops Stortford, UK, CM23).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 530.56, ALogP 1.9, HBA 9, HBD 2, PSA 144.09, QED 0.35
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSQGUTYIJILXDH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 676.75, ALogP 6.64, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: JGROXKKMPXLGHO-QYDYLWNGSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human TMPRSS6 transfected in HEK293SL cells using Boc-QAR-AMC as substrate measured for 24 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 716.93, ALogP 4.11, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)ccc12
InChIKey: DKYWWOQISXGQEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.29, ALogP 3.07, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIKey: KIGXQRBUVDDSPP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PEK in human MOLM16 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MAPKAPK2 using KKLNRTLSVA as substrate in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD2 (unknown origin) incubated for 15 mins by HTRF method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Cl)c1
InChIKey: YGNRYCNTKYZEBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 408.82, ALogP 2.11, HBA 6, HBD 2, PSA 128.7, QED 0.62
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 15 mins followed by NADPH addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): COc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
InChIKey: KWCUYDDWUFSZAY-MHZLTWQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 15 mins by LC-MS/MS analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.56, ALogP 4.67, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: YGALVRQYIBVKNK-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.61, ALogP 4.35, HBA 4, HBD 5, PSA 119.56, QED 0.21
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: YZRLWPBYTMKRQR-LJAQVGFWSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 545.61, ALogP 4.87, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(F)c1)NC2(C)C
InChIKey: MOLNYTDXFMAFGT-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at rat mGlu3 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)cn1
InChIKey: PNLPHGXRRNXSNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIKey: YSVWRWHSYZIFDS-HOTGVXAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by LC-MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(=O)ccoc3c2)cc1
InChIKey: MBVWGVDBVATASW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 667.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.35, ALogP 2.02, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSQGUTYIJILXDH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 end residues) expressed in baculovirus infected Sf9 cells using Ac-peptide as substrate incubated for 1 hr by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.75, ALogP 6.64, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: JGROXKKMPXLGHO-QYDYLWNGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human Matriptase transfected in HEK293SL cells using Boc-QAR-AMC as substrate measured for 24 hrs
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 716.93, ALogP 4.11, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human OVCAR-3 cells assessed as reduction in nucleophosmin phosphorylation at T199 residue incubated for 30 mins by In-cell western assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIKey: KIGXQRBUVDDSPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PIK3C2B in human MOLM16 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of human MAPKAPK3 using KKLNRTLSVA as substrate in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) incubated for 15 mins by HTRF method
Measurement: IC50 = 497.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to human CDK7 assessed as target engagement by cell-based NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: YZRLWPBYTMKRQR-LJAQVGFWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 545.61, ALogP 4.87, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)cn1
InChIKey: PNLPHGXRRNXSNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human OVCAR-3 cells assessed as reduction in nucleophosmin phosphorylation at T199 residue incubated for 30 mins by In-cell western assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIKey: YSVWRWHSYZIFDS-HOTGVXAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by LC-MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSQGUTYIJILXDH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.75, ALogP 6.64, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIKey: KIGXQRBUVDDSPP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human MOLM16 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Binding affinity to N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using sox as substrate incubated for 30 mins followed by enzyme addition and measured after 120 mins in presence of ATP by PhosphoSens CSox-based continuous assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) incubated for 15 mins by HTRF method
Measurement: IC50 = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human ABL1 assessed as target engagement by cell-based NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: YZRLWPBYTMKRQR-LJAQVGFWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 545.61, ALogP 4.87, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)cn1
InChIKey: PNLPHGXRRNXSNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIKey: YSVWRWHSYZIFDS-HOTGVXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by LC-MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSQGUTYIJILXDH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC8 (1 to 377 end residues) expressed in Sf9 cells using Ac-peptide as substrate incubated for 1 hr by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.75, ALogP 6.64, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam/testosterone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIKey: KIGXQRBUVDDSPP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of RIPK3 in human MOLM16 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of full length nanoluc-fused FGFR1 transfected in HEK293T cells assessed as target engagement incubated for 3 hrs in presence of K10 tracer by Nano BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT BD1 (unknown origin) incubated for 15 mins by HTRF method
Measurement: IC50 = 4746 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to human AURKB assessed as target engagement by cell-based NanoBRET assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: YZRLWPBYTMKRQR-LJAQVGFWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 545.61, ALogP 4.87, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIKey: YSVWRWHSYZIFDS-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by plate based patch-clamp method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSQGUTYIJILXDH-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 (1 to 347 end residues) expressed in Sf9 cells using Ac-peptide as substrate incubated for 1 hr by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.75, ALogP 6.64, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIKey: KIGXQRBUVDDSPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK in human MOLM16 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of full length nanoluc-fused FGFR2 transfected in HEK293T cells assessed as target engagement incubated for 3 hrs in presence of K10 tracer by Nano BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT BD2 (unknown origin) incubated for 15 mins by HTRF method
Measurement: IC50 = 3043 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Binding affinity to human ULK2 assessed as target engagement by cell-based NanoBRET assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Agonist activity at rat mGlu7 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of full length nanoluc-fused FGFR3 transfected in HEK293T cells assessed as target engagement incubated for 3 hrs in presence of K10 tracer by Nano BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to human ULK1 assessed as target engagement by cell-based NanoBRET assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of full length nanoluc-fused FGFR4 transfected in HEK293T cells assessed as target engagement incubated for 3 hrs in presence of K10 tracer by Nano BRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to human RET assessed as target engagement by cell-based NanoBRET assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 assessed as target engagement by cell-based NanoBRET assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using 7-ethoxyresorufin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2nc(N(Cc3ccccc3)C(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: RVBCZYCEWOHDTF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 473.39, ALogP 6.05, HBA 4, HBD 2, PSA 78.09, QED 0.37
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCN
InChIKey: BOWMGENZKFTFRT-RUZDIDTESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.72, ALogP 3.65, HBA 6, HBD 4, PSA 128.61, QED 0.28
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4N)nc3)nc(-c3ccc(N)nc3)nc21
InChIKey: PFNFCPSKWUCEHW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.5, ALogP 2.57, HBA 11, HBD 3, PSA 151.27, QED 0.36
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CO
InChIKey: NENXVTSQHXVLQX-MVSFAKPFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 657.82, ALogP 3.68, HBA 7, HBD 4, PSA 143.13, QED 0.23
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(N(CCO)CCO)nc21
InChIKey: GESCLFJYHIIAJV-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.48, ALogP 1.9, HBA 10, HBD 3, PSA 125.36, QED 0.35
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NCCCCCC(=O)NCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nc1C(=O)Nc1ccccc1
InChIKey: HPPMEDDOFPWBEG-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR/ATRIP complex using GST-cMyc-p53 substrate measured after 30 mins by HTRF based non-radioactive in vitro assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 790.9, ALogP 3.53, HBA 10, HBD 5, PSA 222.65, QED 0.07
Compound (SMILES): CN(C)C[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: CKNCMNXJRVBWSJ-DITALETJSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 684.89, ALogP 4.25, HBA 7, HBD 3, PSA 126.14, QED 0.25
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)c1C
InChIKey: LBEPJXVRUXOVGN-QIKUIUABSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 622.77, ALogP 4.74, HBA 8, HBD 6, PSA 148.5, QED 0.12