lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1
InChIKey: YLKZESHCJSYKJX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.45, ALogP 4.25, HBA 5, HBD 3, PSA 86.21, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1
InChIKey: PBLVVQURJBEKOB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 20060 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 2.53, HBA 4, HBD 2, PSA 77.48, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(SC)n2Cc1ccccc1
InChIKey: OFUHSBHUJSTJIF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 340.45, ALogP 3.45, HBA 4, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): CCC(C)(C)C(=O)OC[C@H]1CCCC[C@@H]1CCC(O)C[C@@H](O)CC(=O)O
InChIKey: PVLHCKXVZJHGSV-FRBBGCKASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: In vitro ability to inhibit HMG-CoA reductase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.5, ALogP 3.14, HBA 5, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): CCCCCCCCCCn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: PHJSYKHIMHYQRQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 358.53, ALogP 5.13, HBA 3, HBD 1, PSA 57.25, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1
InChIKey: NFICPPUZKDUWOA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 21360 nM (pChEMBL 4.670000076293945)
Descriptors: MW 309.37, ALogP 2.43, HBA 4, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2CC1CCCCC1
InChIKey: MAXXUQCYAFWMML-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 314.43, ALogP 3.57, HBA 3, HBD 1, PSA 57.25, QED 0.92
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3cccc4cnccc34)[nH]c3ccccc23)cc1
InChIKey: VULXLFKQVLZROE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.57, ALogP 6.24, HBA 3, HBD 3, PSA 60.94, QED 0.24
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3cccc4ccccc34)[nH]c3ccccc23)cc1
InChIKey: HDSHUPWWGCAHDN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.58, ALogP 6.85, HBA 2, HBD 3, PSA 48.05, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1
InChIKey: ZEKCBTQHDTUHRJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 309.36, ALogP 3.63, HBA 3, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): C#CCCCC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: CZSDGHVNIUROET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration of compound that reversibly inhibits acetylcholinesterase (AChE) by 50 %
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 206.27, ALogP 0.92, HBA 3, HBD 1, PSA 41.4, QED 0.19
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OCCCCC2CCCCC2)cc(OC)c1OC
InChIKey: YLIUXWNHHRSUMF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.61, ALogP 4.57, HBA 7, HBD 0, PSA 91.37, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(Br)n2Cc1ccccc1
InChIKey: LOALWRKDHWJUPZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.25, ALogP 3.49, HBA 3, HBD 1, PSA 57.25, QED 0.74
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
InChIKey: WQTIHJORCCUQBO-XMMISQBUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.59, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): NCCCS(=O)(=O)O
InChIKey: SNKZJIOFVMKAOJ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1
InChIKey: LLCRQHGZDKIAJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.46, ALogP 4.13, HBA 5, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): COc1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1
InChIKey: AZTUARIVGDJWKF-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 285.3, ALogP 2.22, HBA 4, HBD 3, PSA 97.43, QED 0.35
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(-c2ccccc2)c1
InChIKey: CXAFWBHDYGONMZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O
InChIKey: OLSNNSDAOCWUDV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory activity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.57, ALogP 3.93, HBA 7, HBD 1, PSA 95.58, QED 0.43
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1
InChIKey: PNHFDVSKDSLUFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory activity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 409.49, ALogP 3.76, HBA 6, HBD 2, PSA 97.47, QED 0.56
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1
InChIKey: YCNJIJOQKNFLQB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.58, ALogP 6.85, HBA 2, HBD 3, PSA 48.05, QED 0.22
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIKey: LMEUGHUVZLECBH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.31, ALogP 3.72, HBA 4, HBD 2, PSA 94.55, QED 0.49
Compound (SMILES): Cc1cccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1C
InChIKey: AHCINGBAPGVBBF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.58, ALogP 6.31, HBA 2, HBD 3, PSA 48.05, QED 0.28
Compound (SMILES): CCOC(=O)CCCOc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: RNNJRKTWDGVQPT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.5, ALogP 3.75, HBA 5, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): O=C(C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccn1)c1ccccc1
InChIKey: CFSXEZQEXUQLPN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.65, ALogP 5.6, HBA 5, HBD 0, PSA 76.57, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2cc(OC)ccc2n1Cc1ccccc1
InChIKey: SSMRLXFAKMFGTC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.39, ALogP 2.93, HBA 4, HBD 1, PSA 74.32, QED 0.56
Compound (SMILES): CCC[C@@H]1CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC
InChIKey: OCFSRHVZSAWNAA-LPYKTLRWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: In vitro ability to inhibit HMG-CoA reductase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.61, ALogP 4.41, HBA 5, HBD 3, PSA 104.06, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(Br)n2Cc1ccccc1
InChIKey: BHQHXHOQKMABIA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.27, ALogP 2.99, HBA 4, HBD 2, PSA 69.28, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)cn2Cc1ccccc1
InChIKey: ICTDGBWDHPWZQW-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 309.37, ALogP 2.23, HBA 4, HBD 2, PSA 69.28, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2C(=O)c1ccccc1
InChIKey: FDXOLWVATQFZJC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.36, ALogP 2.67, HBA 4, HBD 1, PSA 74.32, QED 0.8
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccno3)cc2)c1C
InChIKey: YBRONYXWWAUIFR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XBHDLYFGHVKBTL-ZROIDTBISA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.44, ALogP -1.25, HBA 7, HBD 8, PSA 216.35, QED 0.12
Compound (SMILES): Cc1csc2nc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)n12
InChIKey: LSDIWADROFPVND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 4.44, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): Cc1sc2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2c1C
InChIKey: IXDYSKINGJDHDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.51, ALogP 4.75, HBA 5, HBD 0, PSA 51.44, QED 0.51
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccc(F)cc1
InChIKey: OPKMRNPUBMWWQI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.36, ALogP 2.27, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: VGOLBSXVJJOMNA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): CCOC(=O)CCCCOc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: HMGIRINHBSOIHC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.53, ALogP 4.14, HBA 5, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: USLXEJHBBSQMLD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.42, ALogP 2.74, HBA 4, HBD 2, PSA 94.55, QED 0.64
Compound (SMILES): COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: LULDBIDHRHSKRC-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Binding affinity to sPLA2X (unknown origin)
Measurement: IC50 = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 324.38, ALogP 2.53, HBA 4, HBD 2, PSA 77.48, QED 0.76
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1
InChIKey: KQVNTCQTWZWHSY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 351.36, ALogP 2.83, HBA 5, HBD 1, PSA 108.23, QED 0.32
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1
InChIKey: IZWOAWMHZGNJNV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 336.39, ALogP 2.93, HBA 4, HBD 1, PSA 74.32, QED 0.56
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1
InChIKey: OQAHHWOPVDDWHD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 360.45, ALogP 2.55, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-ZROIDTBISA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-FBHFSLSBSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): c1ccc(C(c2ccccc2)c2ccncc2)cc1
InChIKey: ZWLWOTHDIGRTNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of reuptake of DA into striatal nerve endings (synaptosomes)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1ccc(Cc2ccncc2)cc1
InChIKey: DBOLXXRVIFGDTI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity to displace binding of [3H]WIN-35428 to dopamine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 169.23, ALogP 2.67, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)nc3sc(Cl)cn23)cc1
InChIKey: FORAUJOOUWODMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.35, ALogP 5.44, HBA 5, HBD 0, PSA 51.44, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nc3scc(C(=O)O)n23)cc1
InChIKey: JZHKTSLRQJSESM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.46, ALogP 3.83, HBA 6, HBD 1, PSA 88.74, QED 0.56
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@@H]1CS
InChIKey: YSERSWXWBJFHEC-CABCVRRESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration required to inhibit neutral endopeptidase (NEP)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)C[C@H]1CS
InChIKey: KLCDUNQMSZJEDY-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration required to inhibit neutral endopeptidase (NEP)
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(C(C)c2ccccc2)c1=O
InChIKey: JPZWIGDPGASOSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory activity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 451.57, ALogP 4.48, HBA 6, HBD 1, PSA 86.35, QED 0.46
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1
InChIKey: HPYJQHRYCGNSRU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 428.49, ALogP 4.3, HBA 4, HBD 2, PSA 94.55, QED 0.44
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: MBATZGDXOVMVDM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 394.47, ALogP 3.66, HBA 4, HBD 2, PSA 94.55, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1
InChIKey: HBZKMZDYWJWAMG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 371.46, ALogP 1.97, HBA 5, HBD 2, PSA 92.34, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIKey: HQYPCGBWYUSLIP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 322.36, ALogP 2.67, HBA 4, HBD 1, PSA 74.32, QED 0.58
Compound (SMILES): CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12
InChIKey: RORBALGLGXPFQX-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 3.23, HBA 4, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): c1cncc(-c2c3ccccc3cc3ccccc23)c1
InChIKey: XVELJKVGYZEBLI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity to displace binding of [3H]WIN-35428 to dopamine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nccn3C)cc2)c1C
InChIKey: SMFAJSYEZREKBY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.48, ALogP 4.16, HBA 6, HBD 1, PSA 90.02, QED 0.54
Compound (SMILES): c1ccc2c(-c3ccncc3)c3ccccc3cc2c1
InChIKey: YBUFEUDZXKMCFS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity to displace binding of [3H]WIN-35428 to dopamine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1C(=O)c1ccccc1
InChIKey: JMDSAENGCRNKCV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.38, ALogP 2.02, HBA 6, HBD 2, PSA 128.69, QED 0.47
Compound (SMILES): COc1cc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc(OC)c1
InChIKey: BYYWAHBQTGJBCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.43, ALogP 1.76, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccccc1)C3
InChIKey: VPRHENAYKAVOCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 1.75, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CCC[C@@H]1CCC[C@H](/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC
InChIKey: CFOLWNBKIXYMFA-HAEGBXRNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: In vitro ability to inhibit HMG-CoA reductase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 412.57, ALogP 3.94, HBA 5, HBD 3, PSA 104.06, QED 0.33
Compound (SMILES): Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: FYKWNKRNOODGMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory activity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.59, ALogP 4.34, HBA 6, HBD 1, PSA 86.35, QED 0.51
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O
InChIKey: NOYDKOIPFXMKRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory activity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.59, ALogP 4.45, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Cc1c(CC(N)=O)c2ccc(O)cc2n1Cc1ccccc1
InChIKey: ZHPCKTWHEJVDEL-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 294.35, ALogP 2.73, HBA 3, HBD 2, PSA 68.25, QED 0.78
Compound (SMILES): C=CCc1c(O)ccc2c1c(CC(N)=O)c(CC)n2Cc1ccccc1
InChIKey: IPCDPTGVOPTVSL-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.45, ALogP 3.71, HBA 3, HBD 2, PSA 68.25, QED 0.64
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1cccc(Cl)c1
InChIKey: IVZSEHGWSBAWDT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.89, ALogP 3.88, HBA 4, HBD 3, PSA 114.78, QED 0.31
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccccc1
InChIKey: NDOQQTZEXVGVQK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.47, ALogP 3.16, HBA 4, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIKey: APBJZHFMQDIKOQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 470.53, ALogP 4.58, HBA 5, HBD 2, PSA 111.62, QED 0.2
Compound (SMILES): CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21
InChIKey: BTAAUCXCDDCOHW-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.46, ALogP 3.44, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncc[nH]3)cc2)c1C
InChIKey: FNTMFRCZIVZTGK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.46, ALogP 4.15, HBA 5, HBD 2, PSA 100.88, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nnco3)cc2)c1C
InChIKey: UYEFZFPSIRPMNJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.43, ALogP 3.81, HBA 7, HBD 1, PSA 111.12, QED 0.55
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccccc3)cc2)c1C
InChIKey: OOPZGJDTSUDOLS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.49, ALogP 5.43, HBA 4, HBD 1, PSA 72.2, QED 0.48
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(CC(=O)O)cccc2n1S(=O)(=O)c1ccccc1
InChIKey: FLQYETKTQPYBTK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was evaluated to inhibit human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.44, ALogP 1.74, HBA 6, HBD 2, PSA 136.53, QED 0.45
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(SCCCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: JOHPMEBCRKBHDY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.52, ALogP 3.88, HBA 5, HBD 2, PSA 102.39, QED 0.22
Compound (SMILES): Cc1c(CC(=O)NN)c2ccccc2n1Cc1ccccc1
InChIKey: OIGHBWJNJORSGQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 293.37, ALogP 2.53, HBA 3, HBD 2, PSA 60.05, QED 0.44
Compound (SMILES): COc1cccc(Cn2c(C)c(CC(=O)NN)c3cc(OC)ccc32)c1
InChIKey: DUOQNQDHUDMOKR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 353.42, ALogP 2.55, HBA 5, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1
InChIKey: ISODDTDFQWKTLP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 323.4, ALogP 2.54, HBA 4, HBD 2, PSA 69.28, QED 0.43
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnccn3)cc2)c1C
InChIKey: UVYXPSDNXLRANG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 406.47, ALogP 4.22, HBA 6, HBD 1, PSA 97.98, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: YBXYPMVTWBRFAI-UVOCVTCTSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.58, ALogP -2.12, HBA 9, HBD 7, PSA 230.26, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: YBXYPMVTWBRFAI-SAVGLBRCSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 493.58, ALogP -2.12, HBA 9, HBD 7, PSA 230.26, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1OC
InChIKey: MEDOAKSPIIOKFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)c(F)c3)nc3sccn23)cc1
InChIKey: LPFFZAPRSCUBPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 4.41, HBA 5, HBD 0, PSA 51.44, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nc3sccn23)cc1
InChIKey: IXJJAPZCYPSAJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.45, ALogP 4.27, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3sc4ccccc4n3c2-c2ccccc2)cc1
InChIKey: FWOVSBHAKXFWMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.52, ALogP 5.29, HBA 5, HBD 0, PSA 51.44, QED 0.41
Compound (SMILES): Cc1csc2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n12
InChIKey: VETFJTITJRZTOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 4.44, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NOCc2ccc([N+](=O)[O-])cc2)c1Cl
InChIKey: RKWMWTYLVQBARR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.29, ALogP 5.82, HBA 5, HBD 2, PSA 93.5, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)cc1
InChIKey: LBXKLCPOKBPOST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.4, ALogP 2.89, HBA 5, HBD 3, PSA 99.35, QED 0.48
Compound (SMILES): Oc1cc(F)ccc1Oc1ccccc1
InChIKey: DEMPPYSGPXLMNG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of wild type Escherichia coli FabI assessed as inhibition of bacterial growth
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 204.2, ALogP 3.32, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): c1ccc(C(c2ccccc2)c2ccccn2)cc1
InChIKey: MMXYNKLYVRNTCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity to displace binding of [3H]WIN-35428 to dopamine transporter
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1ccc(C(c2ccccc2)c2cccnc2)cc1
InChIKey: HGVLJGHVYCBNBB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity to displace binding of [3H]WIN-35428 to dopamine transporter
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(SCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: JGHGNOSSDJDNPN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 396.47, ALogP 3.1, HBA 5, HBD 2, PSA 102.39, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cncnc3)cc2)c1C
InChIKey: ZKNCHNYMKZIRER-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.47, ALogP 4.22, HBA 6, HBD 1, PSA 97.98, QED 0.53
Compound (SMILES): CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
InChIKey: SZOCKYDZSPRJPT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.37, ALogP 3.45, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(C)cc3o2)cc1
InChIKey: BSEYWXDBSOCPQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: MVUVSHXUPTVDBC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.92, ALogP 4.69, HBA 5, HBD 1, PSA 43.76, QED 0.67
Compound (SMILES): Clc1ccc2c(c1)C(NC1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: USKVYSVSXWHTPS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.94, ALogP 5.12, HBA 5, HBD 2, PSA 52.55, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)C(NCCc1ccccn1)=Nc1cccnc1N2
InChIKey: YJMYAURKALPGQP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.83, ALogP 4.1, HBA 5, HBD 2, PSA 62.2, QED 0.75
Compound (SMILES): Clc1ccc2c(c1)C(NCCN1CCOCC1)=Nc1cccnc1N2
InChIKey: QHHAYABMUVRYCM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.85, ALogP 2.79, HBA 6, HBD 2, PSA 61.78, QED 0.88
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cccc[n+]3[O-])cc2)c1C
InChIKey: AITOTEQUPDSIJB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.48, ALogP 4.06, HBA 5, HBD 1, PSA 99.14, QED 0.39
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccccn3)cc2)c1C
InChIKey: DGNMDJFSXFSHGR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 405.48, ALogP 4.82, HBA 5, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): Cc1sc2nc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)n2c1C
InChIKey: RMMFNLCTUOLYOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.51, ALogP 4.75, HBA 5, HBD 0, PSA 51.44, QED 0.51
Compound (SMILES): Cc1cn2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)nc2s1
InChIKey: OHQNIGDRIIRUFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 4.44, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): COc1cc(OC)nc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: PBQXMKQAIAUNQN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.52, ALogP 4.23, HBA 8, HBD 1, PSA 116.44, QED 0.43
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccncn3)cc2)c1C
InChIKey: OXPDZJBNFCQMDY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.47, ALogP 4.22, HBA 6, HBD 1, PSA 97.98, QED 0.53
Compound (SMILES): CCC(OC(=O)C1CCCCN1C(=O)C(=O)C(C)(C)CC)C(CCc1ccccc1)c1ccc(OC)cc1
InChIKey: SWGAVSRCGXSJIL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.7, ALogP 6.12, HBA 5, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: OYFXUFAPLNTDRA-BKUYFWCQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.48, ALogP 4.9, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(C)c1ccccc1
InChIKey: BWJPUDDAYFPSIE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 337.42, ALogP 3.1, HBA 4, HBD 2, PSA 69.28, QED 0.43
Compound (SMILES): CC(=O)N/C(=C\c1ccc(CC(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: NKMPOVPTYDXGEC-MNRBYUMSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against SH2 domain of human p60 c-Src tyrosine kinase using surface plasmon resonance (SPR) assay.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 567.64, ALogP 3.97, HBA 5, HBD 3, PSA 132.88, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C1CC1)n2Cc1ccccc1
InChIKey: WOQOZPVMWYJUNB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 349.43, ALogP 3.11, HBA 4, HBD 2, PSA 69.28, QED 0.41
Compound (SMILES): CCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1
InChIKey: SSSAVGZSFZBVMQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 337.42, ALogP 2.79, HBA 4, HBD 2, PSA 69.28, QED 0.41
Compound (SMILES): COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(Cc4c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)Oc6c(C)c(C)c(C(=O)O)c(OC)c6C)c(OC)c5C)c(O)c(C)c4O)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIKey: JTCPZOPVHBLBQO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: In vitro inhibition of rat secretory Phospholipase A2 (group II).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1131.19
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: BHPFUCZWSRDHAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 336.44, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIKey: UROZVASCLWFZOW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-ZRVQFKMMSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13