lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2CCC2)n1
InChIKey: LZHWZDRNJFDAFI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.48, ALogP 2.66, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): CC(C)(c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccn1)C(F)(F)F
InChIKey: XQOYOWADRSYAQH-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.45, ALogP 3.53, HBA 5, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CC(C)(c1cc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2Cl)ccn1)C(F)(F)F
InChIKey: ZVNMRMIIUKAYGM-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.9, ALogP 4.18, HBA 5, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): CCN(CC)c1nccc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)n1
InChIKey: ILYIIUXVBQOOOQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.51, ALogP 2.24, HBA 7, HBD 2, PSA 117.34, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C)CC2)n1
InChIKey: URGNTPNJBQTGQN-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.48, ALogP 2.44, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: IIFUCWPNUMIYRT-ZETCQYMHSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PIK3C2A (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.36, ALogP 3.62, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: UGTHQAXCCBBNQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.39, ALogP 4.01, HBA 5, HBD 2, PSA 80.9, QED 0.87
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23)cc1OC
InChIKey: RITGMCAEZVMEQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 2.77, HBA 8, HBD 1, PSA 73.15, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cccnc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NRWYEXCPHKZKIR-NOCBQHASSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 364.49, ALogP 3.21, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-MHZLTWQESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-HHHXNRCGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: KVEHVMQJUPMJNA-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: KVEHVMQJUPMJNA-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: IDKIRFAIRCIGSS-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIKey: JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in baculovirus-infected insect cell microsomes assessed as benzoylresorufin conversion to resorufin metabolites after 45 mins by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 638.82, ALogP 3.45, HBA 6, HBD 3, PSA 120.67, QED 0.3
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: IDKIRFAIRCIGSS-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
InChIKey: HKOJNCZKZSYFEQ-LJAQVGFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
InChIKey: HKOJNCZKZSYFEQ-GDLZYMKVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O
InChIKey: CYGIJEJDYJOUAN-JSGXPVSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.44, ALogP 0.99, HBA 10, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)=CC=C3C)C2)C1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCBDODYHJJSTJI-YACVUYORSA-H
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of sirtuin 5 (unknown origin)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1297.3
Compound (SMILES): O=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12
InChIKey: UMHOHNRDOOBXDJ-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: JXMPAYPDNCDBDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: IKMJAJWWCYQNSA-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C1c2ccccc2C[C@@H]2CNCCN12
InChIKey: AUEGWMBCKGVNGW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 202.26, ALogP 0.66, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CN1CCN2C(=O)c3ccccc3C[C@@H]2C1
InChIKey: QDYRRVYBEFMEOR-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 216.28, ALogP 1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-GXSJLCMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-GXSJLCMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1c2ccccc2C(=O)N2CCNC[C@@H]12
InChIKey: OYBHRGMWPCZYQN-SKDRFNHKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 216.28, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: MAFYWOPXNIVLKX-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: CDLMZKDZYUQZKZ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1c2c(cccc2C2CC2)C[C@@H]2CNCCN12
InChIKey: ANCCVNZGJCOSCD-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.32, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C[C@@H]2CNCCN12
InChIKey: SNGLXIKSHSJVQV-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2c(Cl)cccc2C[C@@H]2CNCCN12
InChIKey: MRSMCAHWRPSCMM-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: SMHSRODEABPMTJ-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: JXSIQDNOWJXKMJ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: YYGBLBKESVVWBU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: HXKWNDDYELCXPF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: UBBZCPBZRDCZAF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: KQELAZSIHMTNEP-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 244.34, ALogP 1.61, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C1c2ccc(C(F)(F)F)cc2C[C@@H]2CNCCN12
InChIKey: UNIHDWQKCZLGDT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2ccc(Cl)cc2C[C@@H]2CNCCN12
InChIKey: SEPQVNVDUYDVKG-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: ARGOOWZEEGWQMW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: DUASGPJPDRYCSI-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 5931 nM (pChEMBL 5.230000019073486)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: PIDNBCLTDPVQNH-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: UCSAFIUXBDXOND-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: YCDSZCGMPUCYDQ-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: HIRAHSKWRNEADM-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 246.31, ALogP 1.06, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: DXXYZQKYSNINFR-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 260.34, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Cc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: VXTVXKNGQJWYSP-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 230.31, ALogP 1.27, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CCc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: JIMJRRKWNUZDBN-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 244.34, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(C)c2c1C[C@@H]1CNCCN1C2=O
InChIKey: HATSPAUQABBECE-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 246.31, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1c(C)ccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: ZYDTYBMBYADEAB-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 246.31, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C1c2ccc3c(c2C[C@@H]2CNCCN12)OCCC3
InChIKey: GXGBTFXHCGUKEQ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 258.32, ALogP 0.98, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C1c2cc(C(F)(F)F)ccc2C[C@@H]2CNCCN12
InChIKey: KGYOIHNXJRJXJD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cccc(C(=O)O)n2)c1
InChIKey: RDOCWZZBWYKNCK-ZMOGYAJESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl assessed as direct binding constant at steady state by surface plasmon resonance assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.45, ALogP 4.89, HBA 6, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: VVEBCFHKQVSMJG-WSDLNYQXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.43, ALogP 5.09, HBA 6, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): CC(O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Competition Binding Assay: Competition binding experiments have been performed incubating membranes from CHO-K1 cells stably transfected with the human adenosine A1 receptor (cat. ES-010-M400UA, Perkin Elmer, Boston, Mass., USA) (5-10 ug of protein/sample) with a single concentration of [3H]DPCPX (1.7 nmol/l) (Perkin Elmer), in the presence of various concentrations (ranging from 10E-5 to 10E-10 M) of cold DPCPX, ST4206 and ST4208 in 96-well filter plates (MultiScreen system, cat #MAFBN0B10, Millipore, Billerica, Mass., USA) for 60 min at 25 C. in a total volume of 200 uL/well of 25 mmol/l Hepes, 5 mmol/L MgCl2, 1 mmol/l CaCl2, 100 mmol/L NaCl, pH 7.4 (all from Sigma-Aldrich). Non-specific binding has been determined in the presence of 250 umol/l of cold DPCPX (8-cyclopentyl-1,3-dipropylxanthine, Sigma-Aldrich). At the end of incubation, bound and free radioligands have been separated by filtering the 96-well filter plates using a Millipore filtration apparatus.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIHIXSCKSFSENF-YBNJHJSASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3=CCN(C(N)=O)CC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: LVYXERPKYAQGKM-SNVBAGLBSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of short-form RON (unknown origin) expressed in human HeLa cells assessed as phosphorylated RON levels after 4 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.31, ALogP 5.16, HBA 5, HBD 2, PSA 107.61, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCC(=O)NO)nn1
InChIKey: NQLWXGCRFJUDHZ-XIKCKBGFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.57, ALogP 3.4, HBA 7, HBD 4, PSA 120.5, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCC(=O)NO)nn1
InChIKey: CSZCUROGBVVUSP-VJBPQSTDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.63, ALogP 4.18, HBA 7, HBD 4, PSA 120.5, QED 0.25
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCCC(=O)NO)nn1
InChIKey: ZSSMDSFVQGDIQQ-IOWGZZRXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.65, ALogP 4.57, HBA 7, HBD 4, PSA 120.5, QED 0.23
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: XXHHOTZUJIXPJX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 488.55, ALogP 3.32, HBA 9, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VYMILMYEENZHAR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Positive allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: XDVFKCZZXOGEMN-CZIWCDLHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.4, ALogP 4.8, HBA 4, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: LIWXQSMSAZJCQT-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.5, ALogP 2.69, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: VNGAUNCZCLFPCA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 387.51, ALogP 3.29, HBA 5, HBD 2, PSA 101.21, QED 0.84
Compound (SMILES): CNC(=O)[C@@H]1CCCN1C(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)c2)s1
InChIKey: HVZMOWIGUYIFDP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.54, ALogP 3.55, HBA 5, HBD 2, PSA 87.22, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCCC2)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: KVSJQCPJNCQNHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.48, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: YTZJKHFYHKBULK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.47, ALogP 2.3, HBA 6, HBD 2, PSA 114.1, QED 0.86
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C#N)CC2)c1
InChIKey: NGSUGGPEIWGUBD-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.48, ALogP 2.55, HBA 6, HBD 2, PSA 125, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)C)n1
InChIKey: YYBIDABQEDHOBB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.47, ALogP 2.51, HBA 6, HBD 2, PSA 114.1, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2CCC2)n1
InChIKey: LZHWZDRNJFDAFI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.48, ALogP 2.66, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): CC(C)(c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccn1)C(F)(F)F
InChIKey: XQOYOWADRSYAQH-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 427.45, ALogP 3.53, HBA 5, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CC(C)(c1cc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2Cl)ccn1)C(F)(F)F
InChIKey: ZVNMRMIIUKAYGM-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 461.9, ALogP 4.18, HBA 5, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): CCN(CC)c1nccc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)n1
InChIKey: ILYIIUXVBQOOOQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.51, ALogP 2.24, HBA 7, HBD 2, PSA 117.34, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C)CC2)n1
InChIKey: URGNTPNJBQTGQN-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 386.48, ALogP 2.44, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: IIFUCWPNUMIYRT-ZETCQYMHSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.36, ALogP 3.62, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23)cc1OC
InChIKey: RITGMCAEZVMEQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 2.77, HBA 8, HBD 1, PSA 73.15, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cccnc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NRWYEXCPHKZKIR-NOCBQHASSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 364.49, ALogP 3.21, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-MHZLTWQESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-HHHXNRCGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIKey: JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in baculovirus-infected insect cell microsomes assessed as 7-benzyloxy-4-trifluoromethylcoumarin conversion to 7-hydroxy-4-trifluoromethylcoumarin after 20 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 638.82, ALogP 3.45, HBA 6, HBD 3, PSA 120.67, QED 0.3
Compound (SMILES): CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)=CC=C3C)C2)C1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCBDODYHJJSTJI-YACVUYORSA-H
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of SIRT3 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1297.3
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIHIXSCKSFSENF-YBNJHJSASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3=CCN(C(N)=O)CC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: LVYXERPKYAQGKM-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET Y1230H mutant (unknown origin) autophosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.31, ALogP 5.16, HBA 5, HBD 2, PSA 107.61, QED 0.52
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: XXHHOTZUJIXPJX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST-tagged human GSK3A incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.55, ALogP 3.32, HBA 9, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VYMILMYEENZHAR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Cell-Based Assay: The assay involves using a cell line that expresses the NR1 subunit together with either NR2C or NR2D. These cell lines can be prepared by transfecting a cell line with an appropriate vector that includes the DNA encoding the NR2C or NR2D receptors. One suitable cell line is BHK-1 (Syrian hamster kidney BHK-21 is a subclone (clone 13) of the parental line established from the kidneys of five unsexed, one-day-old hamsters in 1961).The NR2D receptor cDNA has also been cloned, for example, in 293T cells (Glover et al., Interaction of the N-Methyl-D-Aspartic Acid Receptor NR2D Subunit with the c-Abl Tyrosine Kinase*, J. Biol. Chem., Vol. 275, Issue 17, 12725-12729, Apr. 28, 2000). The cDNA for NR2D is also described in this reference.An NR2D cDNA (clone designation pNR2D422) is also disclosed in Arvanian, et al., Viral Delivery of NR2D Subunits Reduces Mg2+ Block of NMDA Receptor and Restores NT-3-Induced Potentiation of AMPA-Kainate Responses in Maturing Rat Motoneurons, J Neurophysiol 92: 2394-2404, 2004.The cDNA for the NR2C is described, for example, in Lin, Y. J., Bovetto, S, Carver, J. M., and Giordano, T., Cloning of the cDNA for the human NMDA receptor NR2C subunit and its expression in the central nervous system and periphery, Molecular Brain Research, 1996, vol. 43, no 1-2, pp. 57-64 (41 ref.). Lin et al. describe several overlapping cDNA clones containing 3995 nucleotides of the human 2C NMDA receptor subunit (NR2C) that were isolated from human hippocampal and cerebellar cDNA libraries. The predicted protein sequence is 1233 amino acids long. Lin et al. noted that readily detectable levels of NR2C are present in the hippocampus, amygdala, caudate nucleus, corpus callosum, subthalamic nuclei and thalamus, as well as the heart, skeletal muscle and pancreas, demonstrating a widespread expression pattern of the NR2C gene, both in the CNS and in the periphery.In one embodiment, the high throughput bioassay uses commercially-available BHK-21 cell lines expressing NR1 under control of the Tet-On system (Clontech) (Hansen et al (2008), and which constitutively express either NR2C or NR2D. FIG. 4A illustrates vector design for the NR2D cell line. A similar strategy can be used for the NR2C cell line, except that the NR2C cDNA is used in place of NR2D cDNA.Stable expression of NMDA receptor subunits is cytotoxic. To avoid this toxicity, the culture media can be supplemented with NMDA receptor antagonists, for example, DL-APV and 7Cl-kynurenate. Functional NR1 expression can be induced by doxycyclin before the assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: XDVFKCZZXOGEMN-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Competitive inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using varying CMNPC substrate levels by fluorescence based assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.4, ALogP 4.8, HBA 4, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: LIWXQSMSAZJCQT-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.5, ALogP 2.69, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: VNGAUNCZCLFPCA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.51, ALogP 3.29, HBA 5, HBD 2, PSA 101.21, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C#N)CC2)c1
InChIKey: NGSUGGPEIWGUBD-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.48, ALogP 2.55, HBA 6, HBD 2, PSA 125, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)C)n1
InChIKey: YYBIDABQEDHOBB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.47, ALogP 2.51, HBA 6, HBD 2, PSA 114.1, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2CCC2)n1
InChIKey: LZHWZDRNJFDAFI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.48, ALogP 2.66, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): CC(C)(c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccn1)C(F)(F)F
InChIKey: XQOYOWADRSYAQH-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.45, ALogP 3.53, HBA 5, HBD 2, PSA 101.21, QED 0.78