lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(Cc6ccc(O)cc6)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: ZBSGZUAZBAPAGU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 598.71, ALogP 5.46, HBA 7, HBD 4, PSA 133.03, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 16826.7 nM (pChEMBL 4.769999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Clc1cc2nccc(NC3CCCC3)c2cc1Cl
InChIKey: CMPRHICRGYUFAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y97
Assay: Inhibition of human SUV420H2 using Biotin-tagged H4K20me1 and [3H-SAM] as substrate incubated for 2 hrs by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 281.19, ALogP 4.9, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): O=C(c1nnc(NC2CCCC2)c2cc(Cl)c(Cl)cc12)N1CCC(O)CC1
InChIKey: NGGSLWXNDXYNJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y97
Assay: Inhibition of human SUV420H2 using Biotin-tagged H4K20me1 and [3H-SAM] as substrate incubated for 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.32, ALogP 3.89, HBA 5, HBD 2, PSA 78.35, QED 0.8
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3nccs3)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: NCPQJZBOWARLET-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 518.52, ALogP 6.05, HBA 7, HBD 1, PSA 96.49, QED 0.31
Compound (SMILES): Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UXCAKZGNKOZXBM-HAQNSBGRSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Competitive inhibition of mTORC2 immunoprecipitated from human HeLa cells using His-tagged 4E-BP1 as substrate incubated for 30 mins in presence of ATP by chemiluminescence based ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.88, ALogP 4.47, HBA 5, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): CCOC(=O)[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)[C@H]1c1ccc(C#N)cc1
InChIKey: SPCKPUCTNALHAR-FGZHOGPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.45, ALogP 4.75, HBA 5, HBD 0, PSA 87.47, QED 0.46
Compound (SMILES): COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)cc(C(N)=O)nc2c1
InChIKey: KWLIZVFJACMHTN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 508.46, ALogP 4.04, HBA 7, HBD 2, PSA 135.92, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIKey: OKRSTOXCKFVCIA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 498.4, ALogP 2.96, HBA 8, HBD 2, PSA 152.47, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1cccc(OC(F)(F)F)c1
InChIKey: PMSUOYWZVNFOPV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 555.41, ALogP 5.2, HBA 6, HBD 2, PSA 112.13, QED 0.32
Compound (SMILES): CN1CCc2c(n(CCCCCC(=O)NO)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIKey: CFPSJGMMFQUYBR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.42, ALogP 2.7, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2)cc1NC(=O)c1cc(C(N)=O)nc2cc(F)ccc12
InChIKey: PQXLHNMQCBOGJS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.43, ALogP 3.15, HBA 6, HBD 2, PSA 126.69, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2cc(C(=O)N3CC(O)C3)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: VGXYYICRWADDHP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 552.49, ALogP 3.89, HBA 7, HBD 2, PSA 124.14, QED 0.36
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: BWSXXERGPSIQPP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529.5, ALogP 6.74, HBA 5, HBD 1, PSA 83.6, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)cc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: CJLYRRJNZDMNNV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.41, ALogP 4.31, HBA 6, HBD 2, PSA 126.69, QED 0.38
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: LGMLKXQXZUDVPY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c3ccccc3n2)s1
InChIKey: QIZKERNCYCGECH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 546.58, ALogP 6.67, HBA 7, HBD 1, PSA 96.49, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3ncccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: UDVIHXUPGVVFTI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 479.42, ALogP 3.42, HBA 7, HBD 2, PSA 139.58, QED 0.45
Compound (SMILES): CCc1ccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)cc1
InChIKey: UELMPNTWJSQIOB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 499.47, ALogP 4.86, HBA 5, HBD 2, PSA 102.9, QED 0.37
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc2cc(F)ccc12
InChIKey: NLIRYBSWIKFCMB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 442.45, ALogP 3.46, HBA 6, HBD 2, PSA 126.69, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: ABDPBSXQLBJPTL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.66, ALogP 3.94, HBA 8, HBD 2, PSA 82.34, QED 0.51
Compound (SMILES): Fc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: HOJOCUCRLQRWDR-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.48, ALogP 2.07, HBA 8, HBD 2, PSA 84.43, QED 0.64
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
InChIKey: BANSZVBMEHYKAV-GJZGRUSLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 562.47, ALogP 2.3, HBA 8, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): C=CCN1C[C@@H](OCCCN)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: TZDYPFYPZGPSPS-MOPGFXCFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): Nc1ccccc1NC(=O)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: APRJPNPGQRAMOE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.74, ALogP 3.2, HBA 11, HBD 5, PSA 188.96, QED 0.16
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(N)n4)cc3n2)cnc1OC
InChIKey: CEANWFYTBJIQQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 363.38, ALogP 2.53, HBA 9, HBD 2, PSA 112.48, QED 0.56
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C5CC5)n4)cc3n2)cnc1OC
InChIKey: BDCVYSXEEZFOSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 445.48, ALogP 2.97, HBA 9, HBD 2, PSA 115.56, QED 0.43
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccccc5F)n4)cc3n2)cnc1OC
InChIKey: ZHBRIUFPBZTXAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 499.51, ALogP 4.02, HBA 9, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5c(F)cccc5F)n4)cc3n2)cnc1OC
InChIKey: AKCQHIAEXALXRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.5, ALogP 4.16, HBA 9, HBD 2, PSA 115.56, QED 0.32
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)c12
InChIKey: APPRVPLQWUIXSC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta by luminescent microplate reader method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 444.13, ALogP 5.4, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): Cc1ncc(CNC(=O)C2CN(c3nc(NCCN(C)C)ncc3Cl)C2)cn1
InChIKey: LLXVUJJIWWADOO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human NMT2
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 404.91, ALogP 0.95, HBA 8, HBD 2, PSA 99.17, QED 0.67
Compound (SMILES): C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=C[C@@H]5O[C@@]6(CCC(C)(C)O6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O
InChIKey: YLNNCKCXIGOGLJ-RTRKAOQRSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Binding affinity to HSPA1A (unknown origin) assessed as dissociation constant
Measurement: Kd = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 897.21, ALogP 6.32, HBA 11, HBD 5, PSA 163.85, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: IUQWLTSZFLUELP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 547.04, ALogP 4.98, HBA 7, HBD 2, PSA 113.1, QED 0.29
Compound (SMILES): CN1CCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: FHJHJYBFXRHWSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 296.37, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: QSSIMBOFXQKHMK-FQEVSTJZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 447.54, ALogP 1.76, HBA 8, HBD 2, PSA 95.51, QED 0.61
Compound (SMILES): COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NVLLVQNRIGNKPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: AJQRHWLPZZZHOF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 695.78, ALogP 4.31, HBA 11, HBD 5, PSA 194.95, QED 0.09
Compound (SMILES): CNCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RHRDCLZTHCOWGQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 1.98, HBA 9, HBD 4, PSA 142.63, QED 0.32
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc6c5OCCO6)n4)cc3n2)cnc1OC
InChIKey: ITZIMRUDEQEGTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 539.55, ALogP 3.65, HBA 11, HBD 2, PSA 134.02, QED 0.3
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: FXRYGOYFGKDBFY-ZNBHNGSHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 6, PSA 145.58, QED 0.17
Compound (SMILES): FC1(F)CCNC[C@H]1CNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: WHVKZJNMFJXSSJ-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.5, ALogP 3.19, HBA 7, HBD 2, PSA 75.2, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: XFSGWODALIPICT-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.6, ALogP 1.17, HBA 9, HBD 2, PSA 112.58, QED 0.53
Compound (SMILES): c1ccc(-n2c(O[C@H]3CN4CCC3CC4)nc3ccccc32)cc1
InChIKey: XUENORREMLOMPD-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 319.41, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): COC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nnc(C)c4cc3OC[C@H]2C1
InChIKey: ICRRXLRPEKVVDT-UKRRQHHQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 501.51, ALogP 4.84, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VVHNZDFHHDMKRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 412.49, ALogP 6.14, HBA 2, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: AZQWAFBHDUNJHM-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.47, ALogP 5.75, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(F)c(F)c3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: CGBKQGQXEFGPDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 513.64, ALogP 4.22, HBA 8, HBD 2, PSA 82.34, QED 0.47
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)c([N+](=O)[O-])c3)ccc21
InChIKey: LAJSUXXRTPBFIK-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 527.58, ALogP 5.49, HBA 6, HBD 2, PSA 122.01, QED 0.32
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCNCC5)n4c3)ccc2o1
InChIKey: JRCHUTVTNGXBPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 1.77, HBA 7, HBD 2, PSA 101.69, QED 0.56
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)NCc2cccc3ccccc23)cc1
InChIKey: HFOFQECKBPXDDI-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 503.65, ALogP 4.01, HBA 4, HBD 5, PSA 111.36, QED 0.19
Compound (SMILES): CCN1C[C@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: SAHQEMRIXRTMKH-LOSJGSFVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 569.7, ALogP 5.78, HBA 7, HBD 2, PSA 89.13, QED 0.29
Compound (SMILES): NCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: FOVTTZAEXODNAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 364.45, ALogP 2.29, HBA 7, HBD 2, PSA 89.19, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccccc4N(C)S(C)(=O)=O)c4cc[nH]c4n3)cc2F)CC1
InChIKey: JRDNHFDLZZTKPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 524.63, ALogP 3.73, HBA 8, HBD 3, PSA 109.49, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC#CCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SZTDSULVNSEKLP-WBIOMSNFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA/glycine-activated rat GluN1/Glu2A expressed in xenopus laevis oocytes at -75 mV holding potential by voltage clamp method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 502.7, ALogP 4.56, HBA 5, HBD 2, PSA 53.96, QED 0.47
Compound (SMILES): CCC(=O)NCc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: IVCWAKFADVSCLD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 433.47, ALogP 2.97, HBA 9, HBD 2, PSA 115.56, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: WZKJTCFGNWFXJN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 496.61, ALogP 5.58, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: DSNRBTFPXLRTFZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 426.52, ALogP 6.45, HBA 2, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: MQKYKBUIIVGNTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 400.38, ALogP 2.5, HBA 7, HBD 1, PSA 80.4, QED 0.79
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12
InChIKey: ANVGIDSNUGKCAI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 1.81, HBA 7, HBD 2, PSA 132.75, QED 0.55
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: IJIDAWKRSBZDFA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 459.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 667.77, ALogP 4.93, HBA 10, HBD 5, PSA 185.72, QED 0.09
Compound (SMILES): CCC(Oc1cccc(F)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CMKAPQVRIZCIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4cccc(F)c4F)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: WYVDFOFDVCFARJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 539.68, ALogP 4.75, HBA 8, HBD 2, PSA 82.34, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QXQOXNDSAWLDQI-UXRCSBNESA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of ST6GAL1 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 654.76, ALogP 6.46, HBA 10, HBD 3, PSA 194.99, QED 0.14
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCl)cs1
InChIKey: HCYKAKLBUXPOIM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant caspase-3 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.79, ALogP 3.25, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: DEIZJPMLDLKNGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH1 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 578.71, ALogP 5.19, HBA 6, HBD 3, PSA 103.53, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C)C(C)C
InChIKey: OOGHGBCRVSBUHH-GOYXDOSHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002196a CASP7
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 543.57, ALogP -2.09, HBA 8, HBD 7, PSA 237.17, QED 0.1
Compound (SMILES): CC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: HEUMICXHYHSARI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(B(O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: AOEGCDLLHHJRKB-ORVWWNJKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immuno proteosome beta1i subunit using Ac-PAL-AMC as substrate measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 465.37
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CN5CCN(C)C5=O)n4)cc3n2)cnc1OC
InChIKey: SUGVMHZDZMFCQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 460.5, ALogP 2.81, HBA 9, HBD 1, PSA 110.01, QED 0.45
Compound (SMILES): CCC(Oc1cccc(Cl)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KKKVUEKZGIPXTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BLXKYRWQAZXZPM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 602.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 708.82, ALogP 4.37, HBA 11, HBD 5, PSA 188.96, QED 0.1
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: IJRUGZIZSARHLR-ACDBMABISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 336.44, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: QEKZAHOOBZTAQJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 449.53, ALogP 5.1, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)c2)c(-c2cccc(O)c2)n1
InChIKey: ULAZKRKKWCLPNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 in presence of ATP
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.64, ALogP 4.85, HBA 7, HBD 3, PSA 109.14, QED 0.28
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1C#N
InChIKey: OFEFRENRYAYAGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.16, ALogP 3.34, HBA 4, HBD 0, PSA 53.98, QED 0.69
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1/C(N)=N/O
InChIKey: OWHMMNCEQSPPJR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant full-length C-terminal His tagged-CK2 alpha expressed in Escherichia coli using tetra-methylbenzidine as substrate in presence of ATP by ELISA analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 346.19, ALogP 2.56, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): CCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: QODHNMBBWHFBBL-ZWKOTPCHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.55, ALogP 2.16, HBA 6, HBD 2, PSA 86.05, QED 0.47
Compound (SMILES): CCc1nccn1Cc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: CNHCUTNZXTUXPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 456.51, ALogP 3.75, HBA 10, HBD 1, PSA 104.28, QED 0.38
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1
InChIKey: CILMANZPCMJNIH-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 451.57, ALogP 6, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)NCc2cccc(Nc3cc4nc(-c5cnc(OC)c(OC)c5)ccn4n3)n2)c1
InChIKey: BNYGDAZWSZFPFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 541.57, ALogP 3.89, HBA 11, HBD 2, PSA 134.02, QED 0.27
Compound (SMILES): CC1(C)CC=C(c2ccc(C(=O)N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: IFVXDIGDQOEHCW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 510.59, ALogP 5.22, HBA 4, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COCC(=O)NCc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: WVFAKEBPNFHPRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 449.47, ALogP 2.21, HBA 10, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc6c5OCO6)n4)cc3n2)cnc1OC
InChIKey: BCYRIDCXNMUOGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 525.53, ALogP 3.61, HBA 11, HBD 2, PSA 134.02, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: NJIAKNWTIVDSDA-FQEVSTJZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 482.61, ALogP 2.23, HBA 8, HBD 2, PSA 109.34, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(Nc4ccccc4N(C)S(C)(=O)=O)c4cc[nH]c4n3)cc2F)CC1
InChIKey: IGBZJJZEZHTAIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.12, HBA 8, HBD 3, PSA 109.49, QED 0.31
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)c2)c(-c2cccc(O)c2)n1
InChIKey: XJHPVJKKJYUQGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 in presence of ATP
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 523.63, ALogP 4.99, HBA 7, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: XJCJWWVZSBIFHP-WHMXIXPISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 1.55, HBA 6, HBD 4, PSA 130.75, QED 0.38
Compound (SMILES): CN1C(=O)CN(C(=O)CCl)c2ccc(Br)cc21
InChIKey: GCGLJIKWBLMOBK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant caspase-3 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 317.57, ALogP 2, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(C)=O)n4)cc3n2)cnc1OC
InChIKey: ZLIOLJNSOUWXQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 419.45, ALogP 2.58, HBA 9, HBD 2, PSA 115.56, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C/C=C/CNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: MQXBZGXYQPDNAD-UDEYFRBPSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA/glycine-activated rat GluN1/Glu2A expressed in xenopus laevis oocytes at -75 mV holding potential by voltage clamp method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 504.72, ALogP 5.12, HBA 5, HBD 2, PSA 53.96, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VTSHJCSZMTWEJL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 496.61, ALogP 5.58, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BHGPKRWQJNEAQH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 295.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 722.85, ALogP 4.76, HBA 11, HBD 5, PSA 188.96, QED 0.09
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: KGKNZAFDQDSTMO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.58, ALogP 5.59, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C(F)F)n4)cc3n2)cnc1OC
InChIKey: RPSYNNOLAXEZAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 455.43, ALogP 2.83, HBA 9, HBD 2, PSA 115.56, QED 0.42