lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using H2A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C
InChIKey: AKGTYSYXMRZPBV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 520.63, ALogP 4.89, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using Sm3d as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C
InChIKey: AKGTYSYXMRZPBV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 520.63, ALogP 4.89, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using FUBP1 as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using HNRNPH1 as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using H4 as substrate assessed as apparent inhibition constant preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using H2A as substrate assessed as apparent inhibition constant preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using Sm3d as substrate assessed as apparent inhibition constant preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Binding affinity to recombinant human full-length N-terminal GST-tagged CDK5 (1 to 292 residues)/N-terminal His6-tagged p25 (99 to 307 residues) expressed in baculovirus expression system using modified histone H1 as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 901.82
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using FUBP1 as substrate assessed as apparent inhibition constant preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using HNRNPH1 as substrate assessed as apparent inhibition constant preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to recombinant human full-length GST N-Terminal tagged-AMPK alpha1/N-Terminal GST tagged-AMPK beta1/N-Terminal his-tagged AMPK gamma1 expressed in baculovirus expression system incubated for 1 hr by TR-FRET assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 901.82
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged and N-terminal GST-tagged CDK7/cyclinH/MAT1 expressed in baculovirus expression system using CTD3 peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 901.82
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged CDK9 co-expressed with full length N-terminal His-tagged CyclinT1 expressed in baculovirus expression system using CDK9 substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 901.82
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged CDK8 co-expressed with N-terminal GST-tagged CyclinC expressed in baculovirus expression system using RNA polymerase peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 901.82
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged CDK19 co-expressed with N-terminal GST-tagged CyclinC expressed in baculovirus expression system using RNA polymerase peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 901.82
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to recombinant human full-length GST N-Terminal tagged-AMPK alpha1/N-Terminal GST tagged-AMPK beta1/N-Terminal his-tagged AMPK gamma1 expressed in baculovirus expression system incubated for 1 hr by TR-FRET assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 901.82
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged and N-terminal GST-tagged CDK7/cyclinH/MAT1 expressed in baculovirus expression system using CTD3 peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 901.82
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1cc(Br)cn1Cc1csc(N2CCCCC2)n1
InChIKey: LKZHACXMWRWPTO-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.41, ALogP 4.49, HBA 6, HBD 2, PSA 70.39, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DQAIHAMKDFPWFW-MZPDUBGKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 993.14, ALogP -1.52, HBA 11, HBD 11, PSA 340.44, QED 0.06
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: QNNSHVXLMOSKGX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.64, ALogP 2.58, HBA 8, HBD 3, PSA 130.09, QED 0.49
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3nsnc3OC)CC2)CC1
InChIKey: WGKWRFGRGRYEAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.55, ALogP 3.19, HBA 8, HBD 0, PSA 63.61, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCC[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O
InChIKey: GERCPLXZNIROKC-PUWYXTMPSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of MraY in Staphylococcus aureus
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 797.99, ALogP 1.05, HBA 14, HBD 7, PSA 250.34, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: VCTHPGGSJKHJDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.97, ALogP 2.88, HBA 5, HBD 2, PSA 123.4, QED 0.72
Compound (SMILES): CNC(=O)COc1cc(NCc2nc(-c3ccccc3)c[nH]2)ccc1C(=N)N.O=CO
InChIKey: ZPMJNSIZSXIHRN-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.44, ALogP 2.1, HBA 5, HBD 5, PSA 128.91, QED 0.3
Compound (SMILES): CCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: WKUCBHFBACPZGX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate after 30 mins in presence of FAD by amplex red reagent based fluorescence assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.4, ALogP 2.26, HBA 6, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C[C@@H]1C[C@H](n2c(Cc3cn(C)nn3)nc3cnc4ccc(C(F)(F)F)cc4c32)CCO1
InChIKey: AJDNMIPYMHZCKI-IUODEOHRSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 430.43, ALogP 4.06, HBA 7, HBD 0, PSA 70.65, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC1=O
InChIKey: QDCDBFXHRZBGJJ-JIHMLYDTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2909.56
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(CC)CC)c2)c2cc[nH]c2c1=O
InChIKey: WEIQLZUSEUMRIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.46, ALogP 4.05, HBA 3, HBD 1, PSA 58.1, QED 0.64
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIKey: LURCKJAGHVQMQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 413.91, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1
InChIKey: IDFJNYNELFZNMO-PMACEKPBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in monophenolase activity
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.48, ALogP 1.42, HBA 6, HBD 4, PSA 134.51, QED 0.38
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@@H](C(=O)N(C)CCO)CC3)ccc2n1
InChIKey: CAKKLTOMSXTUHQ-QRQLOZEOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.61, ALogP 5.44, HBA 6, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2nonc2c1
InChIKey: UFCLPTABGUBVRR-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 165.11, ALogP 1.13, HBA 5, HBD 0, PSA 82.06, QED 0.47
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c(C)c3)c(NC(=O)CC3CCCC3)nn2c1
InChIKey: HKRIFBQBAOBRGQ-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 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.44, ALogP 4.67, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(F)cccc4C3)c3cc(Br)ccc32)C1
InChIKey: YYNAVMPHBCXAST-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (20 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for 20 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 539.41, ALogP 3.25, HBA 4, HBD 1, PSA 74.65, QED 0.51
Compound (SMILES): COc1ccc(Cn2cc(C(=O)N/N=C3/C(=O)Nc4ccc(F)cc43)nn2)cc1
InChIKey: DSYHQOXETZMPEB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human recombinant MARK4 expressed in Escherichia coli M15 cells after 2 hrs in presence of [gamma-32-P]ATP by TLC analysis based ATPase assay
Measurement: IC50 = 18660 nM (pChEMBL 4.730000019073486)
Descriptors: MW 394.37, ALogP 1.56, HBA 7, HBD 2, PSA 110.5, QED 0.64
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BYWSWRULJVABPG-NMERTPGHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1633.85
Compound (SMILES): CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: VFHBJRSMWKVVCE-WWVAPLIWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 654.93, ALogP 7.21, HBA 5, HBD 3, PSA 121.8, QED 0.14
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3COCCO3)n([C@H]3CCCNC3)c2n1
InChIKey: NFWRERNMTFKQTQ-PXYINDEMSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.3, ALogP 2.13, HBA 6, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: JHUYIQLRZAAXKR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.632 nM (pChEMBL 9.199999809265137)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccccc3Cl)n2)cc1
InChIKey: HWYRYFIZYNRXAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.98, ALogP 5.54, HBA 6, HBD 0, PSA 69.9, QED 0.33
Compound (SMILES): CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: ONHOFZGORLNAAT-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.92, ALogP 2.24, HBA 8, HBD 3, PSA 131.31, QED 0.52
Compound (SMILES): Oc1ccc(F)cc1-c1cnc[nH]1
InChIKey: PLQUOXMGJSJDLT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 178.17, ALogP 1.92, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): Cc1c(Oc2nccc3occc23)ccc(-c2cccc3nccn23)c1C
InChIKey: IPTJFZCSYZIMSL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.4, ALogP 5.55, HBA 5, HBD 0, PSA 52.56, QED 0.43
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(Cl)cc1
InChIKey: VCTRQTWYPKTTDS-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 169.28 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.84, ALogP 2.8, HBA 6, HBD 1, PSA 114.13, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: CZRVPWLXPUBTMI-PMACEKPBSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 518.67, ALogP 5.19, HBA 8, HBD 2, PSA 109.76, QED 0.33
Compound (SMILES): CC1=C(C(=O)Nc2c(F)cccc2F)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: IGBRJZKRSWOGET-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 374.43, ALogP 4.45, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2)c(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl
InChIKey: HEDKZARPAVACRF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: AZLTUVHOOBTHPS-RQPOGXEESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 546.79, ALogP 5.43, HBA 8, HBD 4, PSA 105.89, QED 0.29
Compound (SMILES): COCCN1C[C@H](CCc2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: VQIKJFQAHKIMSR-AWEZNQCLSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 386.4, ALogP 1.53, HBA 6, HBD 2, PSA 109.07, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)nc5sccc45)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIKey: FSRZUYDPEQEWCU-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 520.66, ALogP 4.31, HBA 9, HBD 1, PSA 106.17, QED 0.53
Compound (SMILES): CCOc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: WZTZSOJUNUWQFK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.5, ALogP 4.93, HBA 6, HBD 1, PSA 87.48, QED 0.52
Compound (SMILES): O=C(CSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21)NCCO
InChIKey: VFUXZLUKBSFCGU-NSHDSACASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.39, ALogP 0.43, HBA 8, HBD 4, PSA 132.87, QED 0.18
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)cc1
InChIKey: CVUXKNDZDDMYEV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 434.44, ALogP 4.05, HBA 6, HBD 4, PSA 111.8, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(F)c3)no2)cc1
InChIKey: NNTCXPIZISYBQO-NTEUORMPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 399.42, ALogP 5.96, HBA 4, HBD 0, PSA 52.33, QED 0.28
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CO)cc1
InChIKey: ITJSJRXBFTUEAW-DOTOQJQBSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457.92, ALogP 0.18, HBA 8, HBD 2, PSA 148.66, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1
InChIKey: NEYICBXPRDWCSY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.5, ALogP 4.74, HBA 6, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIKey: FKXCZEWBBJVSFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.26, ALogP 5.76, HBA 3, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)COc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1)C(C)C
InChIKey: AFEBXOJHFRECOQ-RFOOMBAZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 792.94, ALogP 6.21, HBA 9, HBD 4, PSA 183.87, QED 0.15
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)nc4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIKey: ZUSFQAYNZDYVMD-JQWIXIFHSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: JOVKYDBJPWDSPA-MRXNPFEDSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.55, ALogP 4.71, HBA 7, HBD 1, PSA 71.76, QED 0.64
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2ccccc2c1
InChIKey: RXKPSZUFMYEGOH-WEAWZCMZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 816.82, ALogP 4.23, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): COc1nc(-c2nc(Nc3cc(F)cc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IEXICYSIZWDQOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.4, ALogP 4.28, HBA 8, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5ccc(C#N)cc5)ccc34)cc2)CC1
InChIKey: XDZJNYPGCGCVNA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 422.54, ALogP 4.69, HBA 5, HBD 1, PSA 71.84, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(C(C)(C)N)nc2c1
InChIKey: CCGUDUAICHRNSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 2, PSA 54.7, QED 0.79
Compound (SMILES): Cl.NCc1cc(NCc2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1
InChIKey: YJKYWODBQRVBIG-RSAXXLAASA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.4, ALogP 2.38, HBA 5, HBD 3, PSA 91.48, QED 0.72
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2CNCc2ccccc2)cc1
InChIKey: PLBJAAFWOLSABJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 353.88, ALogP 5.01, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)CCCC[C@@H]2CCSS2)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: KSKACYQALUPWSV-QDHZSKGMSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 533.76, ALogP 5.54, HBA 7, HBD 1, PSA 81.7, QED 0.18
Compound (SMILES): N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CNCc2ccccc2O)[C@@H](O)[C@@H]1O
InChIKey: MNTVMBWRNFIYLC-PGDJHFJRSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.49, ALogP -3.58, HBA 11, HBD 9, PSA 209.7, QED 0.22
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2ccccn2)c1
InChIKey: PRTDNKNAAGIWOD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.39, ALogP 2.51, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3c(c2)c(=O)c(C(N)=O)cn3C2CC2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIKey: IMJKFUIYSCLDCM-GKFCFISZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in metabolite formation using midazolam as substrate incubated for 10 mins in presence of NADPH by HPLC based mass spectrometric method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 913.05, ALogP 5.26, HBA 16, HBD 2, PSA 216.74, QED 0.17
Compound (SMILES): CCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)O)cc3)n2)cc1
InChIKey: WOLJLCXJVQSLJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.57, ALogP 4.98, HBA 7, HBD 1, PSA 107.2, QED 0.34
Compound (SMILES): Cc1c(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIKey: SLSANOOVTFWSMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.38, ALogP 3.97, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC(=O)c1sc(NC(C)C)c(C#N)c1N
InChIKey: XAJDWPWCDMQHSZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 223.3, ALogP 2.22, HBA 5, HBD 2, PSA 78.91, QED 0.77
Compound (SMILES): C(=N/Nc1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.Cl
InChIKey: ACFMCCMQUFKRFA-PYDDSSFOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 546.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 488.6, ALogP 5.78, HBA 7, HBD 1, PSA 77.22, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: PTEZEXVUZXGCLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 342.4, ALogP 1.18, HBA 6, HBD 1, PSA 70.69, QED 0.9
Compound (SMILES): CN(C)CCC(=O)c1cc2ccc(O)cc2oc1=O.Cl
InChIKey: RANOIOFKJSSCGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 71380 nM (pChEMBL 4.150000095367432)
Descriptors: MW 261.28, ALogP 1.63, HBA 5, HBD 1, PSA 70.75, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: ZRSHKDZUYUYVFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as decrease in PGE2 release after 10 mins by ELISA
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 447.51, ALogP 3.4, HBA 8, HBD 0, PSA 99.11, QED 0.4
Compound (SMILES): c1ccc(COc2ccccc2-c2cnc[nH]2)cc1
InChIKey: PKBDTMKAUPPRHJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1
InChIKey: SKEOKMOERUMHQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 329.38, ALogP 1.87, HBA 4, HBD 1, PSA 92.83, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: QKYNQIMGGOSFRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.94, ALogP 7.89, HBA 5, HBD 1, PSA 81.43, QED 0.26
Compound (SMILES): COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1
InChIKey: BVHVCNMSIACLLQ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 367.41, ALogP 2.88, HBA 5, HBD 2, PSA 81.59, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CN2CCN(CC2)CC(=O)Nc2ccc(cc2)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MQNIOWXLEYXPOK-SALRHSCXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 746.89, ALogP -0.17, HBA 9, HBD 7, PSA 222.16, QED 0.13
Compound (SMILES): O=S(=O)(Nc1cc(C2=CCOCC2)cnc1Cl)c1ccccc1
InChIKey: UBPARXCOZDDCDN-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) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.83, ALogP 3.34, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1
InChIKey: XPQFQYWKEKXYTE-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.45, ALogP 4.81, HBA 4, HBD 0, PSA 42.63, QED 0.67