lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: AQEYCNKFBRLUOT-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.41, ALogP 2.97, HBA 4, HBD 3, PSA 114.78, QED 0.37
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCP(=O)(O)O)cccc2n1Cc1ccccc1
InChIKey: FOBJTTPHUGXZIA-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.36, ALogP 2.54, HBA 4, HBD 3, PSA 114.78, QED 0.54
Compound (SMILES): COC(=O)C(=O)N1CCCCC1C(=O)OCCCCC1CCCCC1
InChIKey: IWBLXNPEXYZWHA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.46, ALogP 2.83, HBA 5, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: IISQHWVBKNMGBU-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.51, ALogP 3.35, HBA 4, HBD 0, PSA 63.68, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: RUPYVFAPAMOERU-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(Cc1nnn[nH]1)c(C)n2Cc1ccccc1
InChIKey: MQXJHFZBTKQWMU-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 = 84700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 333.39, ALogP 3.11, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: XMBMCUACUOKRPD-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 343.38, ALogP -2.41, HBA 6, HBD 5, PSA 163.5, QED 0.2
Compound (SMILES): CCc1c(CC(N)=O)c2c(NC(=O)O)cccc2n1Cc1ccccc1
InChIKey: YMWWUCPNXAZFSN-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 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.41, ALogP 3.37, HBA 3, HBD 3, PSA 97.35, QED 0.63
Compound (SMILES): CSc1c(CC(N)=O)c2cc(OCCCC(N)=O)ccc2n1Cc1ccccc1
InChIKey: SJQMIYZCGJNLGQ-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.53, ALogP 3.08, HBA 5, HBD 2, PSA 100.34, QED 0.4
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-SPKNWQAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BLLZZELIHPPMIK-UXSWXOBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNC[C@H](O)COc2ccc(O)cc2)cc1OC
InChIKey: BNUWTRKFLMMITA-FQEVSTJZSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.55, ALogP 4.13, HBA 6, HBD 4, PSA 95.97, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)cc1
InChIKey: RDIYTLWMJLEVPM-NDENLUEZSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: IZKQKZYHPAYOKJ-UNOMPAQXSA-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): CNC(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: PCSYBTBAKASCBQ-UIISKDMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 301.3, ALogP -3.53, HBA 6, HBD 6, PSA 172.29, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc2ccccc2)c2ccccc2)C(C)C)cc1
InChIKey: AJNASFIBGRDDNH-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Tested for the 50% displacement of [125I]CCK-8 from membrane preparation isolated from CHO-K1 cells stably transfected with the cDNA of human Cholecystokinin type A receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 546.62, ALogP 4.52, HBA 5, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c(C)c1CCC(=O)O
InChIKey: NCORNUPANAVMRQ-ZSOIEALJSA-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 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.43, ALogP 1.79, HBA 4, HBD 4, PSA 142.35, QED 0.58
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIKey: AVQJNCBAUVLRRN-ZSOIEALJSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.36, ALogP 2.84, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIKey: CQXPYMNBBOWLME-ZSOIEALJSA-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 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 389.25, ALogP 3.9, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C1CC1)n2Cc1ccccc1
InChIKey: RKNHRLFQCGIOPV-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 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.42, ALogP 3.6, HBA 3, HBD 1, PSA 57.25, QED 0.75
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1
InChIKey: AYTGRJDCUGRVSB-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 322.41, ALogP 3.29, HBA 3, HBD 1, PSA 57.25, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccccc2o1)c1ccc(O)c(O)c1
InChIKey: ROGGOTIFXXGRQN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.32, ALogP 3.21, HBA 6, HBD 2, PSA 83.56, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-QRVCWKQASA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-QAZIYBTRSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): Cc1c(CC(N)=O)c2ccc(OCCCC(N)=O)cc2n1Cc1ccccc1
InChIKey: RPGUJJZQWFEIRF-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 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 379.46, ALogP 2.67, HBA 4, HBD 2, PSA 100.34, QED 0.56
Compound (SMILES): Cc1c(CC(=O)NN)c2cc(OCCCP(=O)([O-])[O-])ccc2n1Cc1ccccc1.[Na+].[Na+]
InChIKey: MAPAXHDAVYNTOB-UHFFFAOYSA-L
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 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.43, ALogP 2.48, HBA 5, HBD 4, PSA 126.81, QED 0.14
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: STENXUCYNKOBHJ-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)c(C)cc2n1Cc1ccccc1
InChIKey: RTOHXYAECMTFOB-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.47, ALogP 3.53, HBA 4, HBD 3, PSA 114.78, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIKey: YAHVZVQVATYZMK-NDENLUEZSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1
InChIKey: NPTBHXHZOWLPMJ-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 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.41, ALogP 3.42, HBA 3, HBD 1, PSA 57.25, QED 0.76
Compound (SMILES): Cc1c(CC(N)=O)c2cc(NCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: AUNYZVMGQGKPEB-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 379.46, ALogP 3.3, HBA 4, HBD 3, PSA 97.35, QED 0.5
Compound (SMILES): Cc1c(CC(N)=O)c2cc(NCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: LOMVGGZBOOQGAI-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 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.43, ALogP 2.91, HBA 4, HBD 3, PSA 97.35, QED 0.57
Compound (SMILES): Cc1c(CC(N)=O)c2ccc(OCCCC(=O)NN)cc2n1Cc1ccccc1
InChIKey: ZDVBNCXGNFGEGL-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.48, ALogP 2.17, HBA 5, HBD 3, PSA 112.37, QED 0.22
Compound (SMILES): CCc1c(CC(N)=O)c2cc(SCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: RGAUVAINCRFLMV-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.54, ALogP 4.24, HBA 4, HBD 2, PSA 85.32, QED 0.39
Compound (SMILES): CCc1c(CC(N)=O)c2cc(SCCCC(=O)O)c(C(C)C)cc2n1Cc1ccccc1
InChIKey: KPHDLVKBCUWKHV-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.62, ALogP 5.36, HBA 4, HBD 2, PSA 85.32, QED 0.3
Compound (SMILES): C#CCC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: DUNVBKPFFWLPTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 222.27, ALogP 0.51, HBA 4, HBD 1, PSA 50.63, QED 0.26
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)cc1
InChIKey: QAPQWMNOBAEANS-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.55, ALogP 6, HBA 2, HBD 3, PSA 48.05, QED 0.3
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1
InChIKey: HCZYOPHVFSBDQV-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 402.51, ALogP 5.83, HBA 2, HBD 3, PSA 48.05, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: HKVPOMHUROEOHN-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 323.27, ALogP 3.23, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: WKTQBTSOHBKBRW-VMPREFPWSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.63, ALogP 3.61, HBA 5, HBD 3, PSA 132.88, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-BDNLEHRDSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ZLZOQZBMSGPYPY-UBHOSDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): O=C(CCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JVXOOVJIDALVNR-IVZGDYKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 719.02, ALogP 9.08, HBA 6, HBD 0, PSA 59.08, QED 0.18
Compound (SMILES): COC(=O)C1CCCCN1C(=O)C(=O)c1ccccc1
InChIKey: OSSJJUINWCSLDC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.3, ALogP 1.42, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): COC(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1
InChIKey: KDEBNKWOMWIFGB-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.43, ALogP 2.44, HBA 5, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)[C@H]1C[C@H]1C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HFWQBUNFQOLPEO-JBILHQSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 717.01, ALogP 8.55, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)c1cccc(C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZCPLENVQYVAAFE-UBHOSDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 753.04, ALogP 9.84, HBA 6, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)c1ccc(C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: DCBOGWSKEYOCDF-UBHOSDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 753.04, ALogP 9.84, HBA 6, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): COC(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCC1
InChIKey: VQMRADFEBRISCI-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 325.41, ALogP 2.05, HBA 5, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO
InChIKey: APUGHWMHGORJJE-MCRVVNTDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.27, ALogP -3.84, HBA 8, HBD 7, PSA 159.71, QED 0.25
Compound (SMILES): Cc1cccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: FTTXZYYJZNVMID-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.55, ALogP 6, HBA 2, HBD 3, PSA 48.05, QED 0.3
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(C3CCCCC3)CC1)=Nc1cccnc1N2
InChIKey: YQKVPKZIEDUDMI-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.94, ALogP 4.82, HBA 5, HBD 1, PSA 43.76, QED 0.75
Compound (SMILES): Clc1cccc(N2CCN(C3=Nc4cccnc4Nc4ccc(Cl)cc43)CC2)c1
InChIKey: XLBAJBOGLLSRLX-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 424.33, ALogP 5.35, HBA 5, HBD 1, PSA 43.76, QED 0.57
Compound (SMILES): CCOc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccccc1)C3)CO2
InChIKey: AZLPMCRYFCCCMQ-CMCWBKRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.5, ALogP 3.74, HBA 5, HBD 1, PSA 51.16, QED 0.84
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(N(CC(=O)O)C(C)=O)cccc2n1Cc1ccccc1
InChIKey: BZXFMMAFOIGPAJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 2.36, HBA 5, HBD 2, PSA 122.7, QED 0.43
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(CC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIKey: HESYYGYYOFPVJJ-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 378.43, ALogP 2.86, HBA 4, HBD 2, PSA 102.39, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C(N1CCCN(C)CC1)=Nc1cccnc1N2
InChIKey: KTRNSFBDHMODHK-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 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.43, ALogP 3.16, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CCc1[nH]c2cccc(CC(=O)O)c2c1C(=O)C(N)=O
InChIKey: BNHJTBKVGCIZBT-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.28, ALogP 1.03, HBA 3, HBD 3, PSA 113.25, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: OCMWTQCINJDJDB-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.53, ALogP 4.39, HBA 5, HBD 1, PSA 43.76, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: MWNAGOUSOIZQAK-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 383.5, ALogP 4.34, HBA 5, HBD 1, PSA 43.76, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO
InChIKey: FXPQZSZVKVHSCR-MCRVVNTDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 334.33, ALogP -4.35, HBA 8, HBD 9, PSA 201.38, QED 0.13
Compound (SMILES): Cc1c(CC(N)=O)c2cc(CCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: BQNSAALFXVNWGE-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.45, ALogP 3.43, HBA 3, HBD 2, PSA 85.32, QED 0.64
Compound (SMILES): O=C(OCCCCc1ccccc1)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: AYXWEHKMEUGCBR-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.56, ALogP 3.94, HBA 4, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(OCCCc1cccnc1)C1CCCN1S(=O)(=O)Cc1ccccc1
InChIKey: KQLRLYLKDPJCLG-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 388.49, ALogP 2.55, HBA 5, HBD 0, PSA 76.57, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)C(NCCN1CCOCC1)=Nc1cccnc1N2
InChIKey: SCBFFTBGJFYPAH-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 337.43, ALogP 2.45, HBA 6, HBD 2, PSA 61.78, QED 0.9
Compound (SMILES): Cc1ccc2c(c1)C(NC1CC3CCC(C1)N3Cc1ccccc1)=Nc1cccnc1N2
InChIKey: LIBNJNRMHRQQCZ-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.56, ALogP 5.31, HBA 5, HBD 2, PSA 52.55, QED 0.6
Compound (SMILES): Cc1ccccc1-c1[nH]c2ccccc2c1CCNCCCCc1ccc(O)cc1
InChIKey: HSNNKWDTEKNXTO-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.55, ALogP 6, HBA 2, HBD 3, PSA 48.05, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)C(NC1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: ZHPMNMWRUKIBHQ-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 397.53, ALogP 4.78, HBA 5, HBD 2, PSA 52.55, QED 0.67
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CC(=O)O)c2=O)cc1
InChIKey: OEYJNMQHKJFMHJ-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 467.52, ALogP 2.9, HBA 7, HBD 2, PSA 123.65, QED 0.44
Compound (SMILES): COc1ccccc1[C@]1(O)C[C@H]2CC[C@@H](C1)N2C[C@H]1COc2cccc(OC)c2O1
InChIKey: UTKSDIMQIFNTAU-ZBLHWPFVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.5, ALogP 3.36, HBA 6, HBD 1, PSA 60.39, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccccc1
InChIKey: CQEDUEBRINEBGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The inhibitory activity against Prostaglandin G/H synthase 1 measured as TXB2 production after blood coagulation using human Whole blood assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 264.31, ALogP 2.25, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-YDPTYEFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 protease.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 protease.
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-VWPRMMSESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 protease.
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2ccccc2)cc1
InChIKey: KGSWUZXARXMPMI-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 533.73, ALogP 6.5, HBA 4, HBD 0, PSA 63.68, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1
InChIKey: LBAXDVXXRKGADX-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 = 27180 nM (pChEMBL 4.570000171661377)
Descriptors: MW 324.38, ALogP 1.93, HBA 5, HBD 2, PSA 82.17, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(-c2ccccc2)c1
InChIKey: SRIFRURXNOUDKU-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.49, ALogP 4.21, HBA 4, HBD 2, PSA 69.28, QED 0.29
Compound (SMILES): CCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1-c1ccccc1
InChIKey: AIBDPHYBWOFYHO-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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 413.52, ALogP 4.46, HBA 4, HBD 2, PSA 69.28, QED 0.27
Compound (SMILES): COc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: PYIAYZFWAVQVCZ-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)C(NC1CCN(C)CC1)=Nc1cccnc1N2
InChIKey: NKNZUUWFOPEUNZ-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.43, ALogP 3.21, HBA 5, HBD 2, PSA 52.55, QED 0.85
Compound (SMILES): C#CCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: KGQXYKPFNXVZOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 194.21, ALogP -0.27, HBA 4, HBD 1, PSA 50.63, QED 0.18
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CCO)c2=O)cc1
InChIKey: YUKWDLIKAHBTHE-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.54, ALogP 2.81, HBA 7, HBD 2, PSA 106.58, QED 0.46
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1cccc(C(F)(F)F)c1)C3)CO2
InChIKey: UHGKJGAMYDOTJX-QPXQOZNCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 449.47, ALogP 4.37, HBA 5, HBD 1, PSA 51.16, QED 0.75
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIKey: VWCXFZYAOLHQOH-QPSCCSFWSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 557.63, ALogP -1.83, HBA 10, HBD 8, PSA 250.49, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)OCCCCc2ccccc2)cc1
InChIKey: HZECOIWROWDTJD-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 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.56, ALogP 4.1, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): O=C(OC(CCCc1ccccc1)Cc1ccccc1)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: NXBWZXFSWHTBRO-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 505.68, ALogP 5.55, HBA 4, HBD 0, PSA 63.68, QED 0.32
Compound (SMILES): COc1cc(C(=O)CSc2nc3ccccc3[nH]2)ccc1O
InChIKey: LZRLBKOWNMTXIV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 314.37, ALogP 3.25, HBA 5, HBD 2, PSA 75.21, QED 0.56
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WMFPGJIEXUIPGN-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 352.39, ALogP 2.49, HBA 4, HBD 2, PSA 94.55, QED 0.68
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIKey: KNJYWLTULWCZIK-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.42, ALogP 2.96, HBA 4, HBD 2, PSA 94.55, QED 0.57
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2cccc(OCC(=O)O)c12
InChIKey: RDUHHFIVZOZSHO-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 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 338.36, ALogP 2.18, HBA 4, HBD 2, PSA 94.55, QED 0.69
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCC1CCCCC1
InChIKey: CKQRWJDENKSDNP-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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 365.51, ALogP 3.89, HBA 4, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC
InChIKey: FPYPCCMYCGEALM-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 602.73, ALogP 5.63, HBA 8, HBD 0, PSA 104.26, QED 0.13
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2ccccn2)cc(OC)c1OC
InChIKey: NJBOXAZFGBPBNC-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 = 1 nM (pChEMBL 9)
Descriptors: MW 602.73, ALogP 5.63, HBA 8, HBD 0, PSA 104.26, QED 0.13
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCc2cccnc2)cc(OC)c1OC
InChIKey: YPRLGSOZMUAPIW-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 588.7, ALogP 5.24, HBA 8, HBD 0, PSA 104.26, QED 0.14
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C3=Nc4cccnc4Nc4ccc(Cl)cc43)CC2)c1
InChIKey: OHLQKXSLNYKMJS-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 457.89, ALogP 5.71, HBA 5, HBD 1, PSA 43.76, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-IBGZPJMESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Clc1cnc(-c2ccccc2)n1Cc1ccccc1
InChIKey: SNEKQFNOLAGALA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.75, ALogP 4.25, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CCO[C@H]1[C@@H](O)[C@H](O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC
InChIKey: SQYLKABADVTAFS-UVLCOCDESA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Compound was tested for NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.37, ALogP 1.21, HBA 6, HBD 2, PSA 85.22, QED 0.79
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCCCc2ccc(O)cc2)c1
InChIKey: RQIXVUGDYPNVGC-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.63, ALogP 7.09, HBA 2, HBD 3, PSA 48.05, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCCc2ccc(O)cc2)c1
InChIKey: XNAPYFGYDYXXFN-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.6, ALogP 6.7, HBA 2, HBD 3, PSA 48.05, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCc2ccc(O)cc2)c1
InChIKey: CCQHMACCYNFNBL-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.55, ALogP 5.92, HBA 2, HBD 3, PSA 48.05, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCc2ccc(O)cc2)c1
InChIKey: WFVKYVOMJUPVIA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.52, ALogP 5.53, HBA 2, HBD 3, PSA 48.05, QED 0.37
Compound (SMILES): O=C(CSc1nc2cc(OCc3ccccc3)ccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: HPJIMAGKNYFRSG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 406.46, ALogP 4.53, HBA 6, HBD 3, PSA 95.44, QED 0.24
Compound (SMILES): C#CCCCC[n+]1ccccc1/C=N/O.[Cl-]
InChIKey: VWSSOFSZUJSZOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration of compound that reversibly inhibits acetylcholinesterase (AChE) by 50 %
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 203.26, ALogP 1.59, HBA 2, HBD 1, PSA 36.47, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(Cl)n2Cc1ccccc1
InChIKey: YUAGNMNXHPYZCX-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.8, ALogP 3.38, HBA 3, HBD 1, PSA 57.25, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1
InChIKey: JWUAUTYDZIAVNP-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 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.44, ALogP 3.62, HBA 3, HBD 1, PSA 57.25, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1
InChIKey: YYRRUQICLZGGAK-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 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 307.4, ALogP 3.49, HBA 3, HBD 2, PSA 64.03, QED 0.56
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)C[C@@H]1CS
InChIKey: KLCDUNQMSZJEDY-CVEARBPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration required to inhibit neutral endopeptidase (NEP)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCOc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1csc4ccccc14)C3)CO2
InChIKey: ZRDBRMZLRYNHGP-LNGSLBNHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 451.59, ALogP 4.95, HBA 6, HBD 1, PSA 51.16, QED 0.59
Compound (SMILES): c1ccc(-c2nnnn2-c2cnc3ccccc3c2)cc1
InChIKey: IFFIRHMTPWKAEO-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: SCHVEVJZYJXNRH-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.45, ALogP 3.16, HBA 5, HBD 2, PSA 111.62, QED 0.44
Compound (SMILES): COc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIKey: SJVUUGJXLJIWBJ-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 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.36, ALogP 2.67, HBA 4, HBD 1, PSA 74.32, QED 0.58
Compound (SMILES): COc1ccccc1OC(=O)c1ccc(NC(=N)N)cc1
InChIKey: DPXQMHQTGAAOQB-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 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 285.3, ALogP 2.22, HBA 4, HBD 3, PSA 97.43, QED 0.35
Compound (SMILES): COC(=O)c1ccccc1OC(=O)c1ccc(NC(=N)N)cc1
InChIKey: QFHVTOHRBHBYIA-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): O=C(O)c1cccc(COc2ccc3[nH]c(SCC(=O)c4ccc(O)c(O)c4)nc3c2)c1
InChIKey: WSMHUXDLXGUDEF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 450.47, ALogP 4.23, HBA 7, HBD 4, PSA 132.74, QED 0.18