lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCWUPAKUQSCUGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha H1047R mutant in human HCT116 cells assessed as inhibition of AKT/PKB phosphorylation at Ser473 incubated for 15 mins prior to insulin stimulation measured after 5 mins by immunoblot analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.57, ALogP 2.15, HBA 11, HBD 0, PSA 93.9, QED 0.39
Compound (SMILES): FC(F)c1nc2c(OCCCN3CCOCC3)cccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JXXGDTMRTPIXCH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 560.61, ALogP 1.92, HBA 12, HBD 0, PSA 103.13, QED 0.36
Compound (SMILES): CN(C)CC(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: IOTIUGYNYBMKTG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.57, ALogP 1.12, HBA 12, HBD 1, PSA 114.13, QED 0.43
Compound (SMILES): OC(COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1)CN1CCOCC1
InChIKey: CSAWVAZRNMMTSW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 576.61, ALogP 0.89, HBA 13, HBD 1, PSA 123.36, QED 0.39
Compound (SMILES): CN(C)CCNc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GBBTUGFVODHLMQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 503.56, ALogP 1.79, HBA 11, HBD 1, PSA 96.7, QED 0.49
Compound (SMILES): NCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ARJDNQSALXPWIX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 489.49, ALogP 0.72, HBA 11, HBD 2, PSA 136.55, QED 0.51
Compound (SMILES): CN(C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AIUJZPOHOJAKBW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 517.54, ALogP 1.32, HBA 11, HBD 1, PSA 113.77, QED 0.49
Compound (SMILES): NCCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JXMKVTABFIPUEY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 3015 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.51, ALogP 1.11, HBA 11, HBD 2, PSA 136.55, QED 0.48
Compound (SMILES): CN(C)CCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OTMIIELEBXHCJR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 531.57, ALogP 1.71, HBA 11, HBD 1, PSA 113.77, QED 0.46
Compound (SMILES): OCC(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YCVKHDKWZXXMCB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.5, ALogP 0.55, HBA 12, HBD 2, PSA 131.12, QED 0.44
Compound (SMILES): NCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZARNLYIBOHXAIJ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.49, ALogP 1.16, HBA 11, HBD 1, PSA 116.68, QED 0.53
Compound (SMILES): CN(C)CCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YQKQVUXNVLTSTL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 504.54, ALogP 1.76, HBA 11, HBD 0, PSA 93.9, QED 0.45
Compound (SMILES): O=C(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HRVOSSXXUGOJLP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (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: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
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: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 390.47, ALogP 1.73, HBA 5, HBD 2, PSA 100.63, QED 0.81
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 7.91 nM (pChEMBL 8.100000381469727)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 0.495 nM (pChEMBL 9.300000190734863)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 0.776 nM (pChEMBL 9.109999656677246)
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 = 1262 nM (pChEMBL 5.900000095367432)
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 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 = 2852 nM (pChEMBL 5.539999961853027)
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: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
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 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 = 684 nM (pChEMBL 6.170000076293945)
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 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 = 333 nM (pChEMBL 6.480000019073486)
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 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 = 1.98 nM (pChEMBL 8.699999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5HT-7 receptor expressed in CHOK1 cell membranes after 120 mins
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
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 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 = 2.3 nM (pChEMBL 8.640000343322754)
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: 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 = 822.8 nM (pChEMBL 6.079999923706055)
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: 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 = 2.6 nM (pChEMBL 8.59000015258789)
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 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 = 57.4 nM (pChEMBL 7.239999771118164)
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 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 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 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 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 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 = 25.1 nM (pChEMBL 7.599999904632568)
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 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 = 2753 nM (pChEMBL 5.559999942779541)
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 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 = 991 nM (pChEMBL 6)
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 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 = 28.8 nM (pChEMBL 7.539999961853027)
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 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 = 242 nM (pChEMBL 6.619999885559082)
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 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 = 7787 nM (pChEMBL 5.110000133514404)
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 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 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 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 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 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 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 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 = 5283 nM (pChEMBL 5.28000020980835)
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 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 = 6577 nM (pChEMBL 5.179999828338623)
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 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 = 3666 nM (pChEMBL 5.440000057220459)
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 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 = 4499 nM (pChEMBL 5.349999904632568)
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 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 = 1268 nM (pChEMBL 5.900000095367432)
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 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 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 348.39, ALogP 4.16, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): Fc1ccc(Nc2nc(NCCN3CCOCC3)nc3[nH]ncc23)cc1
InChIKey: WSOOKKKWRKBGTR-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 = 9741 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.39, ALogP 1.98, HBA 7, HBD 3, PSA 90.99, QED 0.62
Compound (SMILES): CN(C)c1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: MANCBIKCESTSDK-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 = 4027 nM (pChEMBL 5.389999866485596)
Descriptors: MW 272.29, ALogP 2.3, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: MQKOODQBUDKMEZ-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 = 3306 nM (pChEMBL 5.480000019073486)
Descriptors: MW 300.34, ALogP 3.08, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): Fc1ccc(Nc2nc(N3CCOCC3)nc3[nH]ncc23)cc1
InChIKey: ALXXXCXQNDTUNV-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 = 2071 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.32, ALogP 2.07, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): Fc1ccc(Nc2nc(N3CCCCC3)nc3[nH]ncc23)cc1
InChIKey: OZXSHKZLOMHBMC-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.35, ALogP 3.23, HBA 5, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CC1CC(C)CN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)C1
InChIKey: IOVQFLUXSBRREX-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 = 3817 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.41, ALogP 3.72, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): CC1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1
InChIKey: UWBORGXYFBQQJS-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.38, ALogP 3.47, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1
InChIKey: KYVNAKFDWJNJRZ-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 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 327.37, ALogP 1.99, HBA 6, HBD 2, PSA 72.97, QED 0.77
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1
InChIKey: DIMLKEYFPZRTJO-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 357.39, ALogP 1.35, HBA 7, HBD 3, PSA 93.2, QED 0.63