lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-JTHBVZDNSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-GMAHTHKFSA-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-FYYLOGMGSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C(=O)O)cc1
InChIKey: YUQKIQAUEJSFKI-NOZRDPDXSA-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 523.59, ALogP 5.79, HBA 7, HBD 1, PSA 101.83, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1
InChIKey: JMYUDUHXSWKCSZ-IRLDBZIGSA-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 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 541.53, ALogP 5.66, HBA 7, HBD 1, PSA 101.83, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@@H](CCc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: ZCDDXVDJBPSVFN-VWNXMTODSA-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 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: PWZFOKWHYLVOCW-NAKRPHOHSA-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: PWZFOKWHYLVOCW-LSYYVWMOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: WBGQHZPOWQGORY-VWNXMTODSA-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 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: JHPSLFHGWGTITM-NAKRPHOHSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: WBGQHZPOWQGORY-UPVQGACJSA-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: JHPSLFHGWGTITM-LSYYVWMOSA-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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: KXWWUKKXHUIFHL-GOTSBHOMSA-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: LKCKSSPHQMXJFM-UIOOFZCWSA-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 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](CC(=O)O)C1
InChIKey: KXWWUKKXHUIFHL-PKTZIBPZSA-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 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl
InChIKey: PANCBMFBNCXZAT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Activation of human TLR7 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.4, ALogP 0.88, HBA 7, HBD 3, PSA 110.85, QED 0.68
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1.Cl
InChIKey: JAXMUSKZAMULNG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Activation of human TLR7 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.51, ALogP 2.44, HBA 7, HBD 3, PSA 110.85, QED 0.55
Compound (SMILES): O=C(O)[C@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-NHCUHLMSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Binding affinity to human GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-RTWAWAEBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Binding affinity to human GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-SJORKVTESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): N[C@@H](C(=O)O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CBZCVWNKLHGQPT-MUCZFFFMSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 350.46, ALogP 3.38, HBA 3, HBD 2, PSA 66.56, QED 0.8
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: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIKey: FVHGKVCPIMIGJK-PPPUBMIESA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): Cc1ccc(-c2[nH]c3cc(C#N)c(C#N)cc3c2Cl)cc1
InChIKey: FIBHVVXOARTKSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 291.74, ALogP 4.54, HBA 2, HBD 1, PSA 63.37, QED 0.72
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates in presence of phenylmethanesulfonyl fluoride
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: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA
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: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA
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: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA
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: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA
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: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA
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: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of coagulation factor 9a (unknown origin)
Measurement: Ki > 34900 nM (pChEMBL 4.456999778747559)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): Nc1nccc2c1CCC(C(=O)N[C@@H](Cc1ccccc1)c1nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]1)C2
InChIKey: ICSJXVUUSDNFIJ-YSYXNDDBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 527.03, ALogP 4.37, HBA 6, HBD 5, PSA 151.39, QED 0.22
Compound (SMILES): CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: FJWQSGSAPLRSAJ-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 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 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 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.61, ALogP 2.91, HBA 6, HBD 2, PSA 104.39, QED 0.56
Compound (SMILES): CC(C)N1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: UGJZPSBSNHEFMR-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 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.55, ALogP 3.74, HBA 5, HBD 1, PSA 81.43, QED 0.61
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: 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 = 4.7 nM (pChEMBL 8.329999923706055)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 = 10 nM (pChEMBL 8)
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 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 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 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 425.47, ALogP 2.59, HBA 8, HBD 1, PSA 119.98, QED 0.48
Compound (SMILES): O=C1C=CC(=C(c2ccc(O)cc2)c2c(-c3ccc(O)cc3)ccc(CO)c2C#Cc2ccc(O)cc2)C=C1
InChIKey: SJSFYXIEVFIZJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 512.56, ALogP 5.86, HBA 5, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)c(C)c3)C2)c1
InChIKey: ZQKXDCSHFOFDEM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.48, ALogP 3.95, HBA 5, HBD 0, PSA 60.25, QED 0.64
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), 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 = 3.35 nM (pChEMBL 8.470000267028809)
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: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIKey: VCYRJXZNOOUBSE-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Antagonist activity at rat OX1 receptor assessed as inhibition of Ala-6,12 orexin-A-induced calcium increase preincubated for 5 mins prior to Ala-6,12 orexin-A addition measured at 1 sec intervals for 1 min by Fluo-4AM dye-based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.43, ALogP 3.74, 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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
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 wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (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): Cc1cn(Cc2ccc(O)c(Cc3ccccc3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: JPWASSPFVOQUGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at TRalpha (unknown origin) expressed in human HuH7 cells after 24 hrs by Gal4 CTF cell-based assay
Measurement: EC50 = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 401.46, ALogP 4.76, HBA 4, HBD 2, PSA 71.69, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C)c(OC)c(C(=O)NC3CCCCCC3)c2)cc1
InChIKey: BVCVALLHOYGUPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 16542 nM (pChEMBL 4.78000020980835)
Descriptors: MW 367.49, ALogP 5.13, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1c(C)cc(-c2ccccc2)cc1C(=O)NC1CCCCCC1
InChIKey: JWPRLTRMNRVCLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.46, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)NC2CCCCCC2)c1OC
InChIKey: AUWUESCHMQVOMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Competitive antagonist activity at human CB2 receptor expressed in CHO membranes assessed as inhibition of HU-210-induced [35S]GTPgammaS binding by Schild-plot
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.57, ALogP 6.17, HBA 3, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CCCC/C(=C\c1cc(Oc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: AJNMKFBCNJHDHG-CAPFRKAQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.49, ALogP 7.73, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FGSHDGNNMTWCFI-CJLVFECKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 620.51, ALogP 9.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cccnc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YOUIPMNBJFZTSO-KGENOOAVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 485.5, ALogP 6.92, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GHNMAZMUPWVZNB-PXLXIMEGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
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 E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-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 E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 V106A mutant using radioactively-labeled [alpha-32P]ATP substrate and activated DNA as template-primer complex
Measurement: Ki = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 438.7, ALogP 3.66, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: MSIGLHAWDSGRGI-MOSHPQCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine plasma thrombin using Benzoyl-Phe-Val-Arg-7-amido-4-methylcoumarin hydrochloride by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 3.64, HBA 6, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): CO/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PSORSGLVGFXCQD-KGENOOAVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Release Assay: Each of Compounds (1) to (6) was dissolved in 100% DMSO so as to obtain stock to compound solutions with concentrations of 0.01, 0.03, 0.1, 0.3, 1, 3 or 10 mM) for each of Compounds (1) to (6). 7500 of the neutrophil suspension obtained in -3. Preparation of human neutrophil under the section of -Experimental materials was added with 200 uM of MeO-Suc-Ala-Ala-Pro-Val-p-nitroanilide (454454, Calbiochem Limited, dissolved in 750 ul HBSS and functioned as a substrate for human neutrophils) at a is volume ratio of 1:1 (the final volume was 1.5 ml), stirred at 37 C. for 2 minutes, followed by addition with 1.5 ul of the aforesaid compound solution and reaction at 37 C. for 2 minutes. In a control group, 100% DMSO was used to substitute the compound solution. Moreover, Sivelestat (with concentrations of 0.01, 0.03, 0.1, 0.3, 1, 3 or 10 mM in DMSO) was used to substitute the compound solution as a positive control group.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.49, ALogP 3.81, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): CO/N=C(/C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PSORSGLVGFXCQD-STZFKDTASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Release Assay: Each of Compounds (1) to (6) was dissolved in 100% DMSO so as to obtain stock to compound solutions with concentrations of 0.01, 0.03, 0.1, 0.3, 1, 3 or 10 mM) for each of Compounds (1) to (6). 7500 of the neutrophil suspension obtained in -3. Preparation of human neutrophil under the section of -Experimental materials was added with 200 uM of MeO-Suc-Ala-Ala-Pro-Val-p-nitroanilide (454454, Calbiochem Limited, dissolved in 750 ul HBSS and functioned as a substrate for human neutrophils) at a is volume ratio of 1:1 (the final volume was 1.5 ml), stirred at 37 C. for 2 minutes, followed by addition with 1.5 ul of the aforesaid compound solution and reaction at 37 C. for 2 minutes. In a control group, 100% DMSO was used to substitute the compound solution. Moreover, Sivelestat (with concentrations of 0.01, 0.03, 0.1, 0.3, 1, 3 or 10 mM in DMSO) was used to substitute the compound solution as a positive control group.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.49, ALogP 3.81, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-YKSBVNFPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccccc3)c1=O)C2
InChIKey: IAGFPTIINWCRHK-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 466.54, ALogP 4.85, HBA 5, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3)c(-c3ccccc3)c1=O)C2
InChIKey: JYRBQGHUNILISR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3F)c(-c3ccccc3)c1=O)C2
InChIKey: INNXTRNVCBZPHW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccccc3)c1=O)C2
InChIKey: CQMKTKJCIXXKCC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 502.52, ALogP 5.12, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1F
InChIKey: DRHFFSGZGPTTFC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: MWDJCTOIHXQKCS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@@H](Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: MWDJCTOIHXQKCS-QGZVFWFLSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): CCCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: DXXDCEYHRXKDJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat recombinant TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced Ca2+ influx pre-treated 5 mins before capsaicin addition by Fluo-4 dye based assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 318.42, ALogP 3.8, HBA 6, HBD 1, PSA 73.06, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: QVOMUSOMIBQOAC-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat recombinant TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced Ca2+ influx pre-treated 5 mins before capsaicin addition by Fluo-4 dye based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.65, ALogP 7.09, HBA 6, HBD 1, PSA 73.06, QED 0.2
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: SFWJFKOBLSHZGM-LKAWRWRFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat recombinant TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced Ca2+ influx pre-treated 5 mins before capsaicin addition by Fluo-4 dye based assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.65, ALogP 6.06, HBA 7, HBD 2, PSA 93.29, QED 0.21
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc2c1SSSSS2)C(F)(F)F
InChIKey: OMMBYCFXYYODAV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 6.26, HBA 6, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: DQNJVPGMPNTDHH-VXKWHMMOSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: NCJNMSWTPZOPDJ-UIOOFZCWSA-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: SMNNNMPJTRFTQR-VXKWHMMOSA-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: HDPGFIVFMYGKKG-UIOOFZCWSA-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: SMNNNMPJTRFTQR-YADHBBJMSA-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: HDPGFIVFMYGKKG-FTJBHMTQSA-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: ILEXZBDONRTJAW-GMAHTHKFSA-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: VXSVTNCTNBQEQS-IGKIAQTJSA-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 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: ILEXZBDONRTJAW-JTHBVZDNSA-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: VXSVTNCTNBQEQS-RPLLCQBOSA-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29