lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: IASBQNIEVYMTDQ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using linear pBR322 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hrs ATP hydrolysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 2.12, HBA 3, HBD 4, PSA 86.02, QED 0.43
Compound (SMILES): CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1
InChIKey: OOSDQTBTPKQGMK-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-CTNGQTDRSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): COc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: XZYLEBVCNBTCLO-BGYRXZFFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 646.82, ALogP 7.71, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: QQOPGTOAAWVVGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 708.77, ALogP 4.45, HBA 12, HBD 2, PSA 163.86, QED 0.12
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PBAXCEHIZFCZOJ-RDGATRHJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.59, ALogP 4.7, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)N(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IEGHYQRYKSAOEE-OREGWCPLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 520.51, ALogP 3.7, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: IEOQAZZCYBXYMQ-PLQXJYEYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 729.95, ALogP 8.18, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](n2cc(CCc3ccc4c(n3)NCCC4)cn2)C1
InChIKey: IITDFLPWQNTSGH-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.61, ALogP 4.37, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C(N)=O)CC4)cc3OC)n2)c2ccccc21
InChIKey: IHLBJKIZMDZNMJ-BMSJAHLVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.61, ALogP 4.21, HBA 8, HBD 3, PSA 127.4, QED 0.29
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: FGCPJJYYYNBUBD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 727.79, ALogP 3.8, HBA 9, HBD 6, PSA 194.91, QED 0.07
Compound (SMILES): O=C(O)[C@H](c1ccc(C2CC2)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: FMVBXUNMYNNLGD-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1
InChIKey: OOSDQTBTPKQGMK-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-CTNGQTDRSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): COc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: XZYLEBVCNBTCLO-BGYRXZFFSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 646.82, ALogP 7.71, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)=[N+]1[B-]2(F)F
InChIKey: MPRHHEGRKYHTOE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Binding affinity to His-tagged human CDK9/CycT1 assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 654.62
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1
InChIKey: OOSDQTBTPKQGMK-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(COCC(=O)N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: IGZCOKLFDGAGAO-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 998.1, ALogP 4.55, HBA 14, HBD 2, PSA 198.05, QED 0.15
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AJCFIXKSQZADIV-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 940.07, ALogP 5.01, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaVbeta6 (unknown origin) mediated TGF-beta1 activation expressed in HEK293 cells cocultured with MLEC cells expressing luciferase reporter
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC6(C5)CC(N5CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC5)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SSMPVAVGMJUENN-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1049.2
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: PUWIOAJVRUCQTR-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 1039.2
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaVbeta6 (unknown origin) mediated TGF-beta1 activation expressed in primary epithelial cells cocultured with idiopathic pulmonary fibroblast cells assessed as downregulation of COL1A1 mRNA expression measured after 72 hrs by qPCR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaVbeta6 (unknown origin) mediated TGF-beta1 activation expressed in primary epithelial cells cocultured with idiopathic pulmonary fibroblast cells assessed as downregulation of COL3A1 mRNA expression measured after 72 hrs by qPCR assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaVbeta6 (unknown origin) mediated TGF-beta1 activation expressed in primary epithelial cells cocultured with idiopathic pulmonary fibroblast cells assessed as downregulation of FN mRNA expression measured after 72 hrs by qPCR assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(C(C)C)cs1
InChIKey: MXUJAXIGTGRZLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.52, ALogP 3.5, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): O=C1NCCOCCN2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
InChIKey: CCSHRIQAPCFIBG-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) in presence of ATP by kinase activity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.46, ALogP 2.89, HBA 6, HBD 3, PSA 95.17, QED 0.48
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: BEVITLBWLFCEBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 676.77, ALogP 5.98, HBA 10, HBD 2, PSA 145.4, QED 0.11
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: QQOPGTOAAWVVGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 708.77, ALogP 4.45, HBA 12, HBD 2, PSA 163.86, QED 0.12
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: HMXPOJGLAJVACD-PZBUJYQLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 991.1, ALogP 5.99, HBA 14, HBD 3, PSA 207.53, QED 0.08
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: BEVITLBWLFCEBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 676.77, ALogP 5.98, HBA 10, HBD 2, PSA 145.4, QED 0.11
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: QQOPGTOAAWVVGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 708.77, ALogP 4.45, HBA 12, HBD 2, PSA 163.86, QED 0.12
Compound (SMILES): Cc1cc(N2C[C@H]3C[C@@H]2CO3)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: GMDYVESEOFWPNE-QZTJIDSGSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.47, ALogP 3.22, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4nnco4)c3c2)cc1OC
InChIKey: JXMQDVHOQDABQI-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.32, ALogP 3.3, HBA 6, HBD 1, PSA 86.06, QED 0.62
Compound (SMILES): CCCCC(=O)N1CC2(CCN(c3ccccc3-c3nnn[nH]3)C2)C1
InChIKey: RQBLZEINMGWMOO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.43, ALogP 2.1, HBA 5, HBD 1, PSA 78.01, QED 0.9
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2Oc2cccc(CN(C)C)c2)c(Cl)c1Cl
InChIKey: WDGVPVYNXWPKNX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.35, ALogP 4.84, HBA 4, HBD 3, PSA 100.45, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(F)cc4)c3)sc12
InChIKey: NQFUOKCSGUHIBY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 373.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.5, ALogP 5.67, HBA 4, HBD 4, PSA 98.91, QED 0.32
Compound (SMILES): O=C(O)C[C@H](CN1CC(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: SUXIWFXAWBYXMV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 464.61, ALogP 3.4, HBA 6, HBD 2, PSA 77.93, QED 0.59
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](OS(=O)(=O)O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIKey: YMYRIDWOODBUET-ZEQHCUNVSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at LXRalpha (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.73, ALogP 6.43, HBA 4, HBD 1, PSA 76.13, QED 0.33
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCC)c(C(=O)OC)c1O
InChIKey: HXFYLBYNHHMOIE-CVEARBPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.45, ALogP 4.85, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)c1cccnc1
InChIKey: MJLINEIGGLFNSP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.47, ALogP 3.66, HBA 6, HBD 2, PSA 131.3, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: OKKMGPZPPUQRNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 5, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1cnc2ccccn12
InChIKey: YZLJRNXRWIRELP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 429.46, ALogP 1.43, HBA 8, HBD 0, PSA 118.13, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](CC)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: YZYHMGHWJJCRHB-NORQRVGASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.67, ALogP 4.81, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(Cl)c1Cl
InChIKey: HPTREZYMUUKMPI-VJYGXRPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2 extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1119.06
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(C)cc1.O=C(O)C(=O)O
InChIKey: ZEWKYQHPLFFYHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 299.37, ALogP 3.45, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIKey: KPBYCQKTWKXQGH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.22, ALogP 3.05, HBA 4, HBD 2, PSA 87.9, QED 0.7
Compound (SMILES): N#Cc1ccc(Br)cc1N1C(=O)C(Cl)=C(Nc2ccccc2C(=O)O)C1=O
InChIKey: BBQSGKNBVJPHPD-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 69110 nM (pChEMBL 4.159999847412109)
Descriptors: MW 446.64, ALogP 3.45, HBA 5, HBD 2, PSA 110.5, QED 0.7
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3ccccc3F)ccc2n1
InChIKey: JGTRHUKCHHVVSS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 < 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 454.43, ALogP 5.21, HBA 4, HBD 1, PSA 72.11, QED 0.42
Compound (SMILES): CC(C)(C)C(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)C(F)(F)C(F)(F)F
InChIKey: WOMAJCRPARDWOH-QVSFKUMNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 626.48, ALogP 3.83, HBA 7, HBD 3, PSA 107.69, QED 0.37
Compound (SMILES): Nc1nc2cnc(C(=O)N3CCC(F)(F)C[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: SJSVRNMKWGAHOI-LJQANCHMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.42, ALogP 4.87, HBA 5, HBD 1, PSA 81.34, QED 0.53
Compound (SMILES): CCc1cnc(-c2c(OC)ncnc2C2CC2)nc1N1CCOCC1c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIKey: WIPLQUJHXIPARN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 400.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 593.65, ALogP 6.42, HBA 9, HBD 0, PSA 91.08, QED 0.23
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)c1
InChIKey: ZCMQEWBFUMSPCT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.55, ALogP 2.24, HBA 9, HBD 2, PSA 135.94, QED 0.41
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3ccccc3CN3Cc4ccc(-c5ccc(N6CCNCC6)cc5)cc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: JUKDKHCLRAFWPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 730.87, ALogP 7.14, HBA 7, HBD 4, PSA 135.35, QED 0.12
Compound (SMILES): C#CCNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IRQLRMHTLWEXRY-KNWRWXGNSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.59, ALogP 4, HBA 4, HBD 1, PSA 87.03, QED 0.66
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)c2cncc(c2)/C=C/CCCCCCOC(=O)[C@@H](Cc2ccc(Cl)cc2)N1
InChIKey: JHURZFGHKQMUEO-SSSWHTQTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.06, ALogP 4.98, HBA 5, HBD 1, PSA 88.6, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3scnc3c2)n1
InChIKey: ZHJORHAHKRJTND-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.48, ALogP 5.78, HBA 7, HBD 1, PSA 83.72, QED 0.43
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: CKODUPTWUWQBRV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 154.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 496.61, ALogP 6.28, HBA 6, HBD 3, PSA 113.3, QED 0.1
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)N1CCCC1
InChIKey: QMSMVANXKDYCGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 247.34, ALogP 3.71, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(N3CCCC3)cc2)cs1)NO
InChIKey: KBLCAMIJGLOLHZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.52, ALogP 3.14, HBA 7, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CNC(=O)c1sc(-c2cccc(F)c2)cc1NC(=O)Nc1ccccc1
InChIKey: GOTAJDIXADILND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 369.42, ALogP 4.56, HBA 3, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(OC(F)(F)F)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: IKYWBIUWYCLIOG-STZFKDTASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.4, ALogP 6.29, HBA 3, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): CO[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1OC(=O)C=C(C)C
InChIKey: NXRQRPOZFXSEHX-MOPGFXCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition for 20 mins by absorbance based analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 358.39, ALogP 3.53, HBA 6, HBD 0, PSA 74.97, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3cccc(Cl)c3)cc1)CC2
InChIKey: QLUMZZNDQGTXNL-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 43.48 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.08, ALogP 7.63, HBA 6, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): O=C(O)[C@@H](Cl)Cc1ccccc1
InChIKey: LIDRHDRWTSPELB-QMMMGPOBSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of recombinant C-terminal His6 tagged BDK (unknown origin) incubated for 10 mins
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 184.62, ALogP 1.92, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)C4CCCCC4)ccc3C2=O)C(=O)N1
InChIKey: XOQKZQJWZWHWDF-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.42, ALogP 1.97, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1cc(CNC(=O)C2(C(F)(F)F)CC2)ccc1Cl
InChIKey: QLJJIKAYPMNUEM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 580.92, ALogP 7.11, HBA 3, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MCGAIOLJBVLGCF-SOFDURNHSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1645.01
Compound (SMILES): Cc1cc(=O)[nH]c2cc(N(C)C(=O)[C@H]3O[C@@H](n4cc(C#Cc5cncnc5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc12
InChIKey: LCMOFELTEUWDCG-NLJXWPIHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 552.55, ALogP 0.64, HBA 11, HBD 4, PSA 185.37, QED 0.23
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccsc1
InChIKey: DNDVCLUTWURYRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(OCc2ccc(F)cc2)ccc1N
InChIKey: NRIDOCXRJDVZDP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 274.3, ALogP 2.95, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCO)c2)cc(-c2cccs2)c1
InChIKey: JZDSOIHNFHXUJF-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.68, ALogP 5.01, HBA 7, HBD 2, PSA 79.62, QED 0.29
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(-c5ccc(F)cc5)on4)cc3)ccn2)cn1)NO
InChIKey: MQYWMXZNSSIHQX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 1912.5 nM (pChEMBL 5.71999979019165)
Descriptors: MW 599.62, ALogP 6.63, HBA 9, HBD 4, PSA 156.43, QED 0.07
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccccc2)on1)c1ccccc1
InChIKey: VVXJHLGAEFGYFM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 300.34, ALogP 3.14, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1C1CCCCC1
InChIKey: GNYVIARADPYSIJ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 28.19 nM (pChEMBL 7.550000190734863)
Descriptors: MW 547.66, ALogP 3.55, HBA 11, HBD 3, PSA 133.57, QED 0.38
Compound (SMILES): Cc1c(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)nnn1-c1cccc(S(N)(=O)=O)c1
InChIKey: RVDJFERJPQWSIQ-LSHDLFTRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.52, ALogP 2.93, HBA 9, HBD 2, PSA 128.15, QED 0.34
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: NLIPLKCRCGREDZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 644.69, ALogP 1.75, HBA 11, HBD 4, PSA 179.5, QED 0.08
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc3cc(Cl)ccc3o1)cn2Cc1ccccc1CCP(=O)(O)O
InChIKey: HPZRWTSTLSAIIA-UHFFFAOYSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of human 10 his-tagged eIF4E extracted from Escherichia coli BL21 (DE3) cells incubated for 40 mins by fluorescence polarization assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 514.89, ALogP 2.81, HBA 6, HBD 4, PSA 151.25, QED 0.19
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc(OC)cc3)n2)cc1
InChIKey: GUYVGFKIWSIOOB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 83.77 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.38, ALogP 4.4, HBA 6, HBD 2, PSA 85.37, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccccc3F)n2c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YPVLNWXPOSAYLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.39, ALogP 4.77, HBA 3, HBD 1, PSA 46.4, QED 0.56
Compound (SMILES): c1ccc([P+](Cc2c3ccccc3c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccccc23)(c2ccccc2)c2ccccc2)cc1
InChIKey: LUIBHIKXIRZLNS-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 728.86, ALogP 10.98, HBA 0, HBD 0, PSA 0, QED 0.1
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4)cc23)cc1OC
InChIKey: LWRBXQDFKMMWMF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502 residues) extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by Bradford's reagent based analysis
Measurement: IC50 = 18540 nM (pChEMBL 4.730000019073486)
Descriptors: MW 542.64, ALogP 8.07, HBA 5, HBD 1, PSA 65.6, QED 0.19
Compound (SMILES): C[C@H](C(=O)Nc1cncnc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QOFMWNPXBPHACZ-PZBCDBTLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 486.62, ALogP 4.68, HBA 6, HBD 1, PSA 112.81, QED 0.66
Compound (SMILES): COC1C=C(c2nc(N[C@H](C)C(F)(F)F)nc(N[C@H](C)C(F)(F)F)n2)CCC1
InChIKey: SNFPJTATKKNUOP-RUZZIDMASA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.37, ALogP 4.18, HBA 6, HBD 2, PSA 71.96, QED 0.68
Compound (SMILES): CCS1(=O)=N[Se]c2ccccc21
InChIKey: PVWHLCAZPHAWPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.19
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccn(C)c1
InChIKey: FYYHVNLCFQJHAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 2.19, HBA 5, HBD 2, PSA 72.08, QED 0.82
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1Cl)n1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)n(C)c(=O)n3C)c1=O
InChIKey: YUTUFVFEJDUNRI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.87, ALogP 3.17, HBA 8, HBD 1, PSA 108.23, QED 0.44
Compound (SMILES): O=C(c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1)N1CC2(COC2)C1
InChIKey: DRWLCEHTMSJIQN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 481.95, ALogP 4.74, HBA 4, HBD 2, PSA 70, QED 0.53
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)(Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)O1
InChIKey: CONVTACAICQXHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 613.6, ALogP 5.77, HBA 9, HBD 0, PSA 112.03, QED 0.17
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: WNVGJWSGBFIGJT-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.35, ALogP 5.33, HBA 3, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=c1c2cc(Cl)ccc2ncn1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: UTGFTWUVVXICND-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 464.31, ALogP 4.63, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cccc(Br)c3)no2)cc1O
InChIKey: DTRRONXGKNFOAZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.2, ALogP 2.69, HBA 6, HBD 3, PSA 125.55, QED 0.58