lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: AQKJXQYTVDPWOS-IEBWSBKVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: The inhibition constant (Ki) is determined using a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)c[nH]1)C(C)C
InChIKey: UPGJLYYUAKKKAD-JVGMIBGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by planar technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 817, ALogP 7.87, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) by HMT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FGSHDGNNMTWCFI-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 7.52, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCCC/C(=C\c1cc(OC/C=C/c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: DJWCOLZZSVTCLG-ALAPOLCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.55, ALogP 8.03, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WKHOFIOKURRMCN-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.5, ALogP 7.66, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: ZCNGFVYKWOGJPL-XSFVSMFZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.4, ALogP 8.83, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: JJTWGKMJWUIUPQ-DEDYPNTBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.51, ALogP 9.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GHNMAZMUPWVZNB-PXLXIMEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.6, ALogP 8.74, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCC/C(=C\c1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: XPCVJODEPBFEGY-PXLXIMEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 635.63, ALogP 9.66, HBA 5, HBD 1, PSA 68.65, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: SQBLABNTHYWMFI-PXLXIMEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.59, ALogP 9.1, HBA 5, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: HGXYIEKAFGIAKG-NCELDCMTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.6, ALogP 8.71, HBA 5, HBD 1, PSA 77.88, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(OCCN3CCOCC3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FDMWQCMAAAAAIA-SZXQPVLSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.67, ALogP 7.23, HBA 6, HBD 1, PSA 77.46, QED 0.18
Compound (SMILES): CCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: RGZUQFAMFYFJPB-SGWCAAJKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.64, ALogP 9.15, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCC2CCC(C(F)(F)F)CC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YQTNGMRECFIVQS-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.56, ALogP 8.69, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: VXHKYFNGENYMQY-OQKWZONESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.54, ALogP 8.58, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): O=C(Cn1ccc(=O)n(Cc2cc(Cl)cc(Cl)c2)c1=O)Nc1ccccc1Cl
InChIKey: CJWIAADTGXVZHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase G190A mutant using radioactively-labeled [alpha-32P]ATP substrate and activated DNA as template-primer complex
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.7, ALogP 3.66, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-YKSBVNFPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: IAXWLNXPJOTFTP-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIKey: FVHGKVCPIMIGJK-GBNZRNLASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-JFZJXZSWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-KDVHFMHWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc(I)cc1)NCCO
InChIKey: TZXZORUWGBHWJS-FSQOZOHOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.45, ALogP 2.93, HBA 5, HBD 4, PSA 106.86, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-HCYDWMJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): C[C@@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-RBVJCRBRSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCCO
InChIKey: RXPXTMLAYCKJDG-IFIHJMSLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.26
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: FJWQSGSAPLRSAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 3.65, HBA 6, HBD 1, PSA 92.51, QED 0.58
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: HKRNGLFQUVCSOL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 3.17, HBA 7, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2cnccc2[nH]1
InChIKey: LAQHWPIUUQIIKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.61, ALogP 2.91, HBA 6, HBD 2, PSA 104.39, QED 0.56
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: GCBARIQAGXVYET-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.48, ALogP 3.37, HBA 7, HBD 1, PSA 107.09, QED 0.51
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: BGNOECVQVUFFHE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.48, ALogP 3.2, HBA 7, HBD 1, PSA 107.09, QED 0.49
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: GUOKRDAMSCOAIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.4, ALogP 3.26, HBA 6, HBD 1, PSA 102.16, QED 0.52
Compound (SMILES): O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: LOBWMLUMWDKDBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 2.76, HBA 8, HBD 1, PSA 119.98, QED 0.5
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: DZFCBWGZQNGTQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 2.59, HBA 8, HBD 1, PSA 119.98, QED 0.48
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-IAGOWNOFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)c[nH]1)C(C)C
InChIKey: UPGJLYYUAKKKAD-JVGMIBGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by QPatch technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 817, ALogP 7.87, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL (unknown origin) by HMT assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FGSHDGNNMTWCFI-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 7.52, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCCC/C(=C\c1cc(OC/C=C/c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: DJWCOLZZSVTCLG-ALAPOLCNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.55, ALogP 8.03, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WKHOFIOKURRMCN-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.5, ALogP 7.66, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: ZCNGFVYKWOGJPL-XSFVSMFZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.4, ALogP 8.83, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: JJTWGKMJWUIUPQ-DEDYPNTBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.51, ALogP 9.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: SQBLABNTHYWMFI-PXLXIMEGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 633.59, ALogP 9.1, HBA 5, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(OCCN3CCOCC3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FDMWQCMAAAAAIA-SZXQPVLSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.67, ALogP 7.23, HBA 6, HBD 1, PSA 77.46, QED 0.18
Compound (SMILES): CCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: RGZUQFAMFYFJPB-SGWCAAJKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.64, ALogP 9.15, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCC2CCC(C(F)(F)F)CC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YQTNGMRECFIVQS-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.56, ALogP 8.69, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): O=C(Cn1ccc(=O)n(Cc2cc(Cl)cc(Cl)c2)c1=O)Nc1ccccc1Cl
InChIKey: CJWIAADTGXVZHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant using radioactively-labeled [alpha-32P]ATP substrate and activated DNA as template-primer complex
Measurement: Ki = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 438.7, ALogP 3.66, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-YKSBVNFPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: IAXWLNXPJOTFTP-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-JFZJXZSWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-KDVHFMHWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc(I)cc1)NCCO
InChIKey: TZXZORUWGBHWJS-FSQOZOHOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 555.45, ALogP 2.93, HBA 5, HBD 4, PSA 106.86, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-HCYDWMJFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): C[C@@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-RBVJCRBRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCCO
InChIKey: RXPXTMLAYCKJDG-IFIHJMSLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.26
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of tissue kallikrein (unknown origin)
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: FJWQSGSAPLRSAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.58, ALogP 3.65, HBA 6, HBD 1, PSA 92.51, QED 0.58
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: HKRNGLFQUVCSOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 3.17, HBA 7, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2cnccc2[nH]1
InChIKey: LAQHWPIUUQIIKZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction 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 mixture was incubated for 15 min at rt, 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 min at rt, 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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.61, ALogP 2.91, HBA 6, HBD 2, PSA 104.39, QED 0.56
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: GUOKRDAMSCOAIA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.4, ALogP 3.26, HBA 6, HBD 1, PSA 102.16, QED 0.52
Compound (SMILES): O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: LOBWMLUMWDKDBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.47, ALogP 2.76, HBA 8, HBD 1, PSA 119.98, QED 0.5
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: DZFCBWGZQNGTQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.47, ALogP 2.59, HBA 8, HBD 1, PSA 119.98, QED 0.48
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of EHMT1 (unknown origin) by HMT assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): O=C(Cn1ccc(=O)n(Cc2cc(Cl)cc(Cl)c2)c1=O)Nc1ccccc1Cl
InChIKey: CJWIAADTGXVZHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.7, ALogP 3.66, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-YKSBVNFPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: IAXWLNXPJOTFTP-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-JFZJXZSWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-KDVHFMHWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc(I)cc1)NCCO
InChIKey: TZXZORUWGBHWJS-FSQOZOHOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 555.45, ALogP 2.93, HBA 5, HBD 4, PSA 106.86, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-HCYDWMJFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): C[C@@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-RBVJCRBRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCCO
InChIKey: RXPXTMLAYCKJDG-IFIHJMSLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.26
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: HKRNGLFQUVCSOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.59, ALogP 3.17, HBA 7, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: GUOKRDAMSCOAIA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. 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 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 pM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM 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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 429.4, ALogP 3.26, HBA 6, HBD 1, PSA 102.16, QED 0.52
Compound (SMILES): O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: LOBWMLUMWDKDBA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.47, ALogP 2.76, HBA 8, HBD 1, PSA 119.98, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by HMT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of TPA (unknown origin)
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin) by HMT assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56