lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HRVOSSXXUGOJLP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 491.46, ALogP 1.28, HBA 11, HBD 1, PSA 127.96, QED 0.51
Compound (SMILES): OCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AWZJYBJOMCIDDP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.47, ALogP 1.19, HBA 11, HBD 1, PSA 110.89, QED 0.53
Compound (SMILES): OCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YQQITKQBGQWYHL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.5, ALogP 1.58, HBA 11, HBD 1, PSA 110.89, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C3CCC2COC3)cc1
InChIKey: MBWVUAOCXJXCNQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CO3)cc1
InChIKey: GDVCMXHZTZZRET-HOTGVXAUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 388.45, ALogP 1.57, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC23COC3)cc1
InChIKey: VMPNHOKDPVIFMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 388.45, ALogP 1.57, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1
InChIKey: DQWHQEZUHODQQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 1.42, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCCN3)CC2)cc1
InChIKey: XPAAFTKNBOEGMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.55, ALogP 2.31, HBA 5, HBD 3, PSA 103.43, QED 0.68
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNC3)CC2)cc1
InChIKey: RAAFNSWUNDNBPF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.55, ALogP 2.17, HBA 5, HBD 3, PSA 103.43, QED 0.68
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNCC3)C2)cc1
InChIKey: JJBBFESNXJXMLY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.55, ALogP 2.17, HBA 5, HBD 3, PSA 103.43, QED 0.68
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCNCC2)cc1
InChIKey: OHPGWQUAVRKRCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 1.39, HBA 5, HBD 3, PSA 103.43, QED 0.72
Compound (SMILES): CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1
InChIKey: BPUAGRPBQYKIBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.51, ALogP 1.63, HBA 5, HBD 3, PSA 103.43, QED 0.7
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCN1
InChIKey: BIFUICSRZIQHFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.51, ALogP 1.78, HBA 5, HBD 3, PSA 103.43, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCNC(C(F)(F)F)CC2)cc1
InChIKey: ORDWPEHFKJXJKD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.48, ALogP 2.32, HBA 5, HBD 3, PSA 103.43, QED 0.64
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCNC[C@H]2F)cc1
InChIKey: NGVJAFIWNUZSFS-IAGOWNOFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 1.38, HBA 5, HBD 4, PSA 112.22, QED 0.58
Compound (SMILES): CCN1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)[C@@H](F)C1
InChIKey: BYAJOSMOXQDDIS-RBUKOAKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 2.11, HBA 5, HBD 3, PSA 103.43, QED 0.62
Compound (SMILES): N[C@H]1CC[C@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIKey: BEHDGJRUYVCHRR-JCNLHEQBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 1.95, HBA 5, HBD 4, PSA 126.21, QED 0.59
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)cc1
InChIKey: HVMDAVIRPVJPLJ-QAQDUYKDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 1.99, HBA 5, HBD 4, PSA 120.42, QED 0.59
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](O)C2)cc1
InChIKey: NZHVOTHTFNAUNB-IRXDYDNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 1.99, HBA 5, HBD 4, PSA 120.42, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: WMNWQJIBURLDPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 3.54, HBA 4, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1
InChIKey: CTJHNKMXJXSUOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 1.73, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): Cc1cncc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: BRXRBZMRJJFGCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.46, ALogP 3.54, HBA 4, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Cc1cncc(CNC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: ITQMQGXOCUIPTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.47, ALogP 1.73, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): Cc1ccncc1CNC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: WMJFKRBDFKQMCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 381.46, ALogP 3.54, HBA 4, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Cc1ccncc1CNC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QRONKIAFQPBEKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 1.73, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): CC(NC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1
InChIKey: DCRAYCCQJKMVCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.47, ALogP 1.99, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: RSMNNOCYZZCWMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 3.24, HBA 5, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: IFVRRQXTRKXSGA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CYPHXCMPISHSDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.82, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): CN(C)c1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: FVFMSJSTCMXMFH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.5, ALogP 3.3, HBA 5, HBD 2, PSA 91.4, QED 0.65
Compound (SMILES): O=C(NCc1cncc(F)c1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SYEBAIPAXRFBFO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 385.42, ALogP 3.38, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): O=C(NCc1cccnn1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: KBESGXIOIAXYIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 368.42, ALogP 2.63, HBA 5, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): O=C(NCc1cnccn1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SWBQUHGBJVCMRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.42, ALogP 2.63, HBA 5, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): O=C(NCc1cncnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: LUKGDWAOTYXHEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 368.42, ALogP 2.63, HBA 5, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): Nc1ncc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: SDZZPZQDXLNGGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 2.21, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C[C@H](C)O1
InChIKey: ZZZBYLFRFPPGEA-GASCZTMLSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.49, ALogP 2.2, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): C[C@@H]1COC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: ISCDPZSEQPQDJM-HUUCEWRRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.49, ALogP 2.2, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): Cc1ncccc1CNC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: NESDBVDQQQHJCX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.46, ALogP 3.54, HBA 4, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Cc1ncccc1CNC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: LGPJTHLZYRDJLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 1.73, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(C(=O)O)s1
InChIKey: ILZRIJTYONAFQV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.43, ALogP 4.46, HBA 7, HBD 2, PSA 97.23, QED 0.68
Compound (SMILES): CCOC(=O)c1nnc(Nc2cccnc2Oc2ccccc2C(C)(C)C)s1
InChIKey: ARMRIVZFCKVRER-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.49, ALogP 4.94, HBA 8, HBD 1, PSA 86.23, QED 0.59
Compound (SMILES): Cn1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1-c1ccccc1
InChIKey: KLXWFRDIQNBUAC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 398.51, ALogP 6.32, HBA 5, HBD 1, PSA 51.97, QED 0.43
Compound (SMILES): Cn1nc(-c2ccccc2)cc1Nc1cccnc1Oc1ccccc1C(C)(C)C
InChIKey: JNFGRRINKFEFMR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 398.51, ALogP 6.32, HBA 5, HBD 1, PSA 51.97, QED 0.43
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1cc(-c2ccccc2)[nH]n1
InChIKey: YSMXSXSNGQOAEB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.48, ALogP 6.31, HBA 4, HBD 2, PSA 62.83, QED 0.42
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nncs1
InChIKey: UUVCESBWOLZYMY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 326.43, ALogP 4.77, HBA 6, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccc(OC(F)(F)F)cc2)s1
InChIKey: OCWKHOVJPGNCJF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 486.52, ALogP 7.33, HBA 7, HBD 1, PSA 69.16, QED 0.31
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIKey: ROIKEXLVELZTIZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.52, ALogP 7.45, HBA 6, HBD 1, PSA 59.93, QED 0.33
Compound (SMILES): CN(C)c1ccc(-c2nnc(Nc3cccnc3Oc3ccccc3C(C)(C)C)s2)cc1
InChIKey: BNABEYWSRRPFQJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.59, ALogP 6.5, HBA 7, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): CN(C)c1cccc(-c2nnc(Nc3cccnc3Oc3ccccc3C(C)(C)C)s2)c1
InChIKey: IAQWWRHPLHRVSA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.59, ALogP 6.5, HBA 7, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(-c2nnc(Nc3cccnc3Oc3ccccc3C(C)(C)C)s2)cc1
InChIKey: DSXPKQCQIIJYCL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.62, ALogP 6.5, HBA 7, HBD 1, PSA 63.17, QED 0.34
Compound (SMILES): CN(C)Cc1cccc(-c2nnc(Nc3cccnc3Oc3ccccc3C(C)(C)C)s2)c1
InChIKey: XLQBFSJWZKBCTI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.62, ALogP 6.5, HBA 7, HBD 1, PSA 63.17, QED 0.34
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccc3ccccc3c2)s1
InChIKey: WFTJXXLQPQPOCX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.58, ALogP 7.59, HBA 6, HBD 1, PSA 59.93, QED 0.3
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccccn2)s1
InChIKey: WNSAZKQGDZGAMU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.51, ALogP 5.83, HBA 7, HBD 1, PSA 72.82, QED 0.45
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2cccnc2)s1
InChIKey: WJYWKEJHMIEDRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.51, ALogP 5.83, HBA 7, HBD 1, PSA 72.82, QED 0.45
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccncc2)s1
InChIKey: UXULBBRUTOUPCJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 403.51, ALogP 5.83, HBA 7, HBD 1, PSA 72.82, QED 0.45
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccccc1
InChIKey: ZHNWTUFEXOWNBM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 361.45, ALogP 5.82, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: SRDQWSXEJNWKHX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.44, ALogP 6.83, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1ncc(-c2ccccc2)s1
InChIKey: RFHIIOAMMPMUBU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.54, ALogP 7.04, HBA 5, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1ncc(-c2ccccc2)o1
InChIKey: ZHZVZAGGDFISDO-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 385.47, ALogP 6.57, HBA 5, HBD 1, PSA 60.18, QED 0.42
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccccc2)s1
InChIKey: QDPVXMRIMQINRW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.52, ALogP 6.43, HBA 6, HBD 1, PSA 59.93, QED 0.42
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(-c2ccccc2)ns1
InChIKey: VNFIOHAYQKIHMW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.52, ALogP 6.43, HBA 6, HBD 1, PSA 59.93, QED 0.42
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nsc(-c2ccccc2)n1
InChIKey: GSGDUFNFBWPZIU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.52, ALogP 6.43, HBA 6, HBD 1, PSA 59.93, QED 0.42
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccccc2)o1
InChIKey: MRJNBFJCCAIPEM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.46, ALogP 5.97, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1noc(-c2ccccc2)n1
InChIKey: MPSFJPHIAXNBKR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 386.46, ALogP 5.97, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC1=NCC(c2ccccc2)O1
InChIKey: GZHZJWLUYMJTQB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.48, ALogP 5.71, HBA 5, HBD 1, PSA 55.74, QED 0.62
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1cc(-c2ccccc2)on1
InChIKey: WIORWTLLJLBVBG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.47, ALogP 6.57, HBA 5, HBD 1, PSA 60.18, QED 0.42
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1cc(-c2ccccc2)no1
InChIKey: HCPQDQQGVJPXDV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.47, ALogP 6.57, HBA 5, HBD 1, PSA 60.18, QED 0.42
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: BSMCSGLJFKNIIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: DQMOTIONARYROG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 654.3, ALogP 8.82, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: KQNPMYBXIHYXNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 682.35, ALogP 9.6, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: FDKHDUKBGKXSDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 583.22, ALogP 9.31, HBA 4, HBD 3, PSA 66.05, QED 0.14
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: PPNZONQLHPXNIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 597.25, ALogP 9.7, HBA 4, HBD 3, PSA 66.05, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XIFDKURJIBPHLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 611.27, ALogP 10.09, HBA 4, HBD 3, PSA 66.05, QED 0.12
Compound (SMILES): CN1CCN(c2ncc3c(n2)CCNCC3)CC1.Cl
InChIKey: ZBNKRTMIDLSEFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.35, ALogP -0.08, HBA 5, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): CNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIKey: HEYZZANODHAAQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.39, ALogP -0.04, HBA 6, HBD 2, PSA 56.32, QED 0.79
Compound (SMILES): CCNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIKey: MJRYUPHPFNSQHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.42, ALogP 0.35, HBA 6, HBD 2, PSA 56.32, QED 0.84
Compound (SMILES): CN1CCN(c2nc3c(c(N(C)C)n2)CCNCC3)CC1.Cl
InChIKey: IVBODCFNBFKNQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.42, ALogP -0.02, HBA 6, HBD 1, PSA 47.53, QED 0.83
Compound (SMILES): CCN(CC)c1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIKey: ZMZTXVXTPMZDNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.47, ALogP 0.76, HBA 6, HBD 1, PSA 47.53, QED 0.88
Compound (SMILES): CN1CCN(c2nc3c(c(N4CCOCC4)n2)CCNCC3)CC1.Cl
InChIKey: SVVZYBWVGARFJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP -0.25, HBA 7, HBD 1, PSA 56.76, QED 0.8
Compound (SMILES): CN1CCN(c2nc3c(c(N4CCSCC4)n2)CCNCC3)CC1.Cl
InChIKey: XZMJUEBEHUZKPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.52, ALogP 0.47, HBA 7, HBD 1, PSA 47.53, QED 0.83
Compound (SMILES): COc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIKey: XHLBNIKNOBEQPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP -0.07, HBA 6, HBD 1, PSA 53.52, QED 0.82
Compound (SMILES): CN1CCN(c2nc3c(c(OCc4ccco4)n2)CCNCC3)CC1.Cl
InChIKey: JUFLGKJAKRLTCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.43, ALogP 1.09, HBA 7, HBD 1, PSA 66.66, QED 0.89
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(C)CC3)nc3c2CCNCC3)c1.Cl
InChIKey: LOTVCVLYAPIQKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.49, ALogP 1.67, HBA 7, HBD 2, PSA 65.55, QED 0.85
Compound (SMILES): CN1CCN(c2nc3c(c(Nc4ccc(F)cc4)n2)CCNCC3)CC1.Cl
InChIKey: TZNYVZOPRMBWFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.45, ALogP 1.8, HBA 6, HBD 2, PSA 56.32, QED 0.87
Compound (SMILES): CN1CCc2nc(N3CCN(C)CC3)nc(Nc3ccc(F)cc3)c2CC1.Cl
InChIKey: HMIHHQSBWPMEEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.48, ALogP 2.14, HBA 6, HBD 1, PSA 47.53, QED 0.89
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(N4CCSCC4)n2)CCNCC3)cc1
InChIKey: UQDVXBNWEDIKNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.5, ALogP 2.31, HBA 5, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Fc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: RSGCACAPJKNVTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement from [3H]8-OH-DPAT from human recombinant 5HT-1A receptor expressed in HEK293 cells after 120 mins
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIKey: NFVRIUBTRSCFPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) after 30 mins
Measurement: IC50 = 940.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): Cl.Fc1ccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: PDHYLJKLFLSTKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)cc1.Cl
InChIKey: ZEQDXIOMGIAMFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): CCNc1nc(Nc2ccccc2)c2cn[nH]c2n1
InChIKey: QKAZNZCXHAGHTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.3, ALogP 2.53, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CCCNc1nc(Nc2ccccc2)c2cn[nH]c2n1
InChIKey: OZYFGQSCKWOCMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 2.92, HBA 5, HBD 3, PSA 78.52, QED 0.66
Compound (SMILES): CN1CCN(c2nc(Nc3ccccc3)c3cn[nH]c3n2)CC1
InChIKey: MBJTXSZAOYIPJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 309.38, ALogP 1.85, HBA 6, HBD 2, PSA 72.97, QED 0.77
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(C)c(C)c2)c2cn[nH]c2n1
InChIKey: KWDWXDXFNWMAEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 8491 nM (pChEMBL 5.070000171661377)
Descriptors: MW 310.41, ALogP 3.56, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(Cl)cc2)c2cn[nH]c2n1
InChIKey: BDBKOKIDJKLGPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.8, ALogP 3.6, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3cn[nH]c3n2)CC1
InChIKey: HPQYRPAIXIPHQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 343.82, ALogP 2.5, HBA 6, HBD 2, PSA 72.97, QED 0.76
Compound (SMILES): CCN(CC)c1nc(Nc2ccccc2C)c2cn[nH]c2n1
InChIKey: NXOQFSFZBCHUMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 4578 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.38, ALogP 3.25, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): CNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: VTUUGWIPAVTEPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.26, ALogP 2.28, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CCNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: VXKJLYBMXFERHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.29, ALogP 2.67, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): OCCCNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: WTQDDFAVNQAQFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.31, ALogP 2.03, HBA 6, HBD 4, PSA 98.75, QED 0.52
Compound (SMILES): COCCNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: RVAPVOXFCTVDQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.31, ALogP 2.29, HBA 6, HBD 3, PSA 87.75, QED 0.61
Compound (SMILES): COCCCNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: UTLATNBNWPWWKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 2.68, HBA 6, HBD 3, PSA 87.75, QED 0.58
Compound (SMILES): C=CCNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: DNTLBOBIFCOTQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.3, ALogP 2.83, HBA 5, HBD 3, PSA 78.52, QED 0.63
Compound (SMILES): Fc1ccc(Nc2nc(NC3CCCCC3)nc3[nH]ncc23)cc1
InChIKey: JROSEQJBDJESRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 5713 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.38, ALogP 3.98, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): Fc1ccc(Nc2nc(NC3CCCC3)nc3[nH]ncc23)cc1
InChIKey: YHPHPDDUBYQLEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.35, ALogP 3.59, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): Fc1ccc(Nc2nc(NCc3ccccc3)nc3[nH]ncc23)cc1
InChIKey: OIDIVUKFWKFUKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 2588 nM (pChEMBL 5.590000152587891)
Descriptors: MW 334.36, ALogP 3.85, HBA 5, HBD 3, PSA 78.52, QED 0.52
Compound (SMILES): Cc1ccc(CNc2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)cc1
InChIKey: ZYVINOJEFXYQTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 5833 nM (pChEMBL 5.230000019073486)
Descriptors: MW 348.39, ALogP 4.16, HBA 5, HBD 3, PSA 78.52, QED 0.5