lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (535 to 860 residues)(unknown origin)
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effect on etomidate-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as etomidate EC50 at 10 uM
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: TXNPZIGQKJSGPU-PTNGSMBKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 13580 nM (pChEMBL 4.869999885559082)
Descriptors: MW 379.47, ALogP 5.13, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of MRP4 (unknown origin) in presence of ATP by membrane vesicular transport assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: PWTPVSWTQCIBGE-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 542.47, ALogP 5.59, HBA 8, HBD 4, PSA 103.44, QED 0.27
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 to 45 mins by
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)c(C)nc21
InChIKey: WYMHUHYVZWZYSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.36, ALogP 1.43, HBA 7, HBD 3, PSA 129.16, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIKey: ODVNULDGCIKONH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of His/MBP-tagged PARP-14 (1535 to 1801 residues) (unknown origin) incubated for 18 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25NCK (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: XXLFDXWVPBNPQA-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.5, ALogP 5.61, HBA 6, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with Galphai1-RLuc8/Gbeta1/Ggamma2-mVenus preincubated with dopamine for 10 mins followed by compound addition and measured after 30 mins by BRET assay
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Time dependent inhibition of JNK3 (unknown origin) using sulfonamido-oxine fluorophore as substrate measured immediately
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (130 to 482 residues)(unknown origin)
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effect on etomidate-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as etomidate EC50 at 100 uM
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: TXNPZIGQKJSGPU-PTNGSMBKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 379.47, ALogP 5.13, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHEK2 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human OATP1B1 in HEK293 cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: PWTPVSWTQCIBGE-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of wild type FGFR4 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 542.47, ALogP 5.59, HBA 8, HBD 4, PSA 103.44, QED 0.27
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 15 to 45 mins by
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)c(C)nc21
InChIKey: WYMHUHYVZWZYSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 1.43, HBA 7, HBD 3, PSA 129.16, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIKey: ODVNULDGCIKONH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of His/MBP-tagged PARP-15 (481 to 678 residues) (unknown origin) incubated for 18 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35NCK (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at RLuc8-fused D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with beta-arrestin2-mVenus preincubated with dopamine for 10 mins followed by compound addition and measured after 30 mins by beta-arrestin2 recruitment assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Time dependent inhibition of JNK3 (unknown origin) using sulfonamido-oxine fluorophore as substrate preincubated for 60 mins in presence of ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (181 to 506 residues)(unknown origin)
Measurement: IC50 = 3006 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor alpha-1/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effect on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane in presence of etomidate at 10 uM
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P15382
Assay: Inhibition of KCNQ1/MinK (unknown origin) expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of FES (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human OATP1B3 in HEK293 cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 133.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 15 to 45 mins by
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues)(unknown origin)
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B (unknown origin) by Eurofins CEREP Safety-Screen Panel analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 101.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK3/cyclin E1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of MT3 (unknown origin)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK18/Cyclin Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of CDK18/cyclin Y (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 4477 nM (pChEMBL 5.349999904632568)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to JNK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CAMK2D (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHEK1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin A2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK1/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK1/Cyclin E1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Inhibition of INSRR (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 3/Cyclin-C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK3/Cyclin C (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-Y/Cyclin-dependent kinase 16 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of CDK16/cyclin Y (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Inhibition of CAMK2G degradation (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of CDK19/Cyclin C (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of LTK (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-MET (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): CC1(O)CCN(c2nc(OCC3(CN4CCOCC4)CC3)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)n2)CC1
InChIKey: XACCPMCBQZARAX-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 566.73, ALogP 1.93, HBA 12, HBD 2, PSA 136.89, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@@H]1C[C@H]1c1cc(OCc2cccc(C#N)c2)c(CNC(C)(C)C(=O)O)cc1Cl
InChIKey: ZFEYTBYBRIZPJN-XZWHSSHBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 565.11, ALogP 7.99, HBA 4, HBD 2, PSA 82.35, QED 0.2
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)CN)C2.Cl
InChIKey: WSZHYWODNKSDCW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 292.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 342.44, ALogP 4.13, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: HGTWQPGRWIODPW-RPBOFIJWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.56, ALogP 4.56, HBA 4, HBD 2, PSA 63.25, QED 0.49
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)CC(F)(F)F)C4)c3F)C2=O)n1
InChIKey: MOOWEZRGNWVPKN-XMMPIXPASA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 586.92, ALogP 4.43, HBA 6, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H]3CCCCN3C(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: GQYAPABEHYYDFU-DIPNUNPCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 808.85, ALogP 7.14, HBA 9, HBD 6, PSA 227.26, QED 0.07
Compound (SMILES): COc1cncc(-c2cn(C(C)c3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c1
InChIKey: KRGMJMOAYNMPKU-UUSAFJCLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.58, ALogP 3.11, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): O=C(N[C@@H]1C[C@H](c2ccccc2)CCNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GJXNKYPNCLDGCK-GSDGAUQMSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.54, ALogP 2.86, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): COc1cncc(-c2cnn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)n2)c1
InChIKey: KPXCGVSPTVISRW-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.59, ALogP 2.94, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCC(=O)O
InChIKey: AZHYYWXSWIDDCF-PKTZIBPZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.56, ALogP 4.67, HBA 6, HBD 2, PSA 89.91, QED 0.44
Compound (SMILES): COC(=O)c1cccc(COc2cc([C@H]3C[C@@H]3c3cccc(-c4ccccc4)c3C)c(Cl)cc2CN[C@@H](C)C(=O)O)c1
InChIKey: HPXUJUBWVDUGAP-KBTGMKBMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.11, ALogP 7.51, HBA 5, HBD 2, PSA 84.86, QED 0.18
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCC(=O)NO
InChIKey: VEXPYKNSFYOCRF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.47, ALogP 3.72, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccc1O
InChIKey: NFKXBVRFXQWUDC-BOSLPAGOSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.08, ALogP 6.53, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: SLC34A2-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of ROS1-SLC34A2 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CO3)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: HSJCMJNYLVLHPV-HOTGVXAUSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.41, ALogP 3.38, HBA 5, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc21
InChIKey: UVFKMQNAWGVTFS-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.5, ALogP 2.56, HBA 6, HBD 3, PSA 127.07, QED 0.59
Compound (SMILES): COc1cncc(-c2cn(C(C)c3ccc(N4CCC[C@@H](NCC5CCC5)C4)cn3)nn2)c1
InChIKey: POHJPRSECSIPSL-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.59, ALogP 3.71, HBA 8, HBD 1, PSA 80.99, QED 0.56
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccnc2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: VAUOXAHDQLHNOJ-TXQOIQMMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 527.06, ALogP 7.12, HBA 4, HBD 2, PSA 71.45, QED 0.23
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: AOHZNBCFRXQBPR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling using supercoiled pBR322 DNA as substrate incubated for 60 mins by ethidium bromide staining based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.24, ALogP 2.85, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-CRAIPNDOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): CCCNNC(=O)c1cnc(NCCNCc2ccc(-c3cccc(-c4ccccc4)c3C)nc2OC)cn1
InChIKey: NCSPHGFJEVIMLR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 4, PSA 113.09, QED 0.15
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCC4(C3)NC(=O)NC4=O)n2)C1
InChIKey: BLGUNWVEAFUKCU-GRENPZKPSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 608.7, ALogP 1.22, HBA 12, HBD 3, PSA 165.63, QED 0.42