lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIKey: IQKXSOBSOOPJCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.95, ALogP 3.57, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc(C)ccc2NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: CKQTYRXIRFDJAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.96, ALogP 6.15, HBA 5, HBD 2, PSA 84.5, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIKey: RHSZDXDGDXONHC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.93, ALogP 6.07, HBA 4, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: KBRZXLFQJAJDSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.38, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(F)c2)CC1
InChIKey: NAGGFFXOIDKWHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 395.31, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CCCN1CCc1ccccc1)c1ccccc1
InChIKey: PZWLNQKRFIVPJR-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against binding of 5-hydroxytryptamine 1A receptor from striata of male Wistar rats by displacement of [3H]8-OH-DPAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(NC[C@@H]1CCCN1CCc1ccccc1)c1ccccc1
InChIKey: PZWLNQKRFIVPJR-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat striata 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 308.43, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: QWOFDDHPOIQQNQ-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.57, ALogP 5.92, HBA 5, HBD 2, PSA 89.42, QED 0.15
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: LYQQJRNXJJCZNX-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.52, ALogP 5.7, HBA 2, HBD 3, PSA 48.05, QED 0.32
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIKey: AOGHSWJOFVVPJI-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 1, PSA 86.35, QED 0.47
Compound (SMILES): CCCn1c(CCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIKey: LVEMRJVUTYZWMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.54, ALogP 3.84, HBA 6, HBD 1, PSA 86.35, QED 0.52
Compound (SMILES): COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C2CCCCC2)cc1
InChIKey: JEIJIIJQXIVPHV-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.56, ALogP 4.09, HBA 5, HBD 0, PSA 72.91, QED 0.34
Compound (SMILES): O=C(C(=O)N1CCCCC1C(=O)OCCCc1ccccc1)C1CCCCC1
InChIKey: OQVHIQBTTGZGJM-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.5, ALogP 3.69, HBA 4, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): Cc1c(CC(N)=O)c2cc(N)ccc2n1Cc1ccccc1
InChIKey: JTOLACJSFZBEHG-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 293.37, ALogP 2.61, HBA 3, HBD 2, PSA 74.04, QED 0.73
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)c(Cl)c3)cnc2n1
InChIKey: ZREPYILVNAJKND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
InChIKey: RSPDQFOJWPXTPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: JPEICZNOYPQPLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccc3)n2)CC1
InChIKey: LFPSRLUYDXHPCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 443.38, ALogP 4.82, HBA 4, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccc3)c2)CC1
InChIKey: AIMARXRAQSIWCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 442.39, ALogP 5.43, HBA 3, HBD 1, PSA 37.27, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(c3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: LSIKVLMXFWOPEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 4.35, HBA 5, HBD 1, PSA 43.76, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1ccc(O)c(O)c1
InChIKey: DBTRBCTYKUZFNI-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 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 317.39, ALogP 3.68, HBA 6, HBD 2, PSA 70.42, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cc(Cl)ccc1Cl
InChIKey: PGWBQGLBXZFDBG-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 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 392.29, ALogP 3.85, HBA 4, HBD 2, PSA 69.28, QED 0.39
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCS(=O)(=O)O)ccc2n1Cc1ccccc1
InChIKey: JBFWUJYGQFOCSQ-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 416.5, ALogP 2.68, HBA 5, HBD 2, PSA 111.62, QED 0.41
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCCCCCCc2ccc(O)cc2)cc1OC
InChIKey: JQLUUFRWGDZZHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.63, ALogP 6.49, HBA 4, HBD 3, PSA 66.51, QED 0.19
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: JDISROKFUAYCBM-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 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12
InChIKey: QNTFQZUVYKZICC-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 481.28, ALogP 3.43, HBA 4, HBD 3, PSA 114.78, QED 0.32
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: OPWQYOUZRHDKBR-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 430.44, ALogP 3.23, HBA 4, HBD 3, PSA 114.78, QED 0.34
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: ABTRNWUUJBQDHM-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 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.42, ALogP 2.88, HBA 4, HBD 2, PSA 94.55, QED 0.64
Compound (SMILES): COc1ccc2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: DXRYAGSDLMFIHW-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 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 322.36, ALogP 2.67, HBA 4, HBD 1, PSA 74.32, QED 0.58
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: FVSTWCYTIRQVBT-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 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 352.39, ALogP 2.49, HBA 4, HBD 2, PSA 94.55, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(SC)n2Cc1ccccc1
InChIKey: PJKBTOULLDNRAI-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.46, ALogP 2.95, HBA 5, HBD 2, PSA 69.28, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1
InChIKey: QLXVYOBWHLXGJY-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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 351.45, ALogP 3.12, HBA 4, HBD 2, PSA 69.28, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(c3cccc(C(F)(F)F)c3)CC1)=Nc1cccnc1N2
InChIKey: PNMWNDDEPPDBHH-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 437.47, ALogP 5.37, HBA 5, HBD 1, PSA 43.76, QED 0.56
Compound (SMILES): CN(C)CCCNC1=Nc2cccnc2Nc2ccc(Cl)cc21
InChIKey: STJQOFCMAAFRKK-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 329.84, ALogP 3.41, HBA 5, HBD 2, PSA 52.55, QED 0.84
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccc(Cl)cc1
InChIKey: ORZXNMISRAEIDO-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 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 357.84, ALogP 3.19, HBA 4, HBD 2, PSA 69.28, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: OPTKWFXPTZYQAD-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 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 381.43, ALogP 3.87, HBA 4, HBD 2, PSA 88.76, QED 0.55
Compound (SMILES): CCCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: WSYGAPVOCJFWPF-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 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.47, ALogP 3.62, HBA 4, HBD 3, PSA 114.78, QED 0.31
Compound (SMILES): CCc1c(CC(N)=O)c2cc(O)ccc2n1Cc1ccccc1
InChIKey: AYKGTLHHBLBOPQ-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 308.38, ALogP 2.99, HBA 3, HBD 2, PSA 68.25, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1
InChIKey: OETFRCASQSHMLL-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 346.43, ALogP 2.16, HBA 5, HBD 0, PSA 76.57, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccccc1
InChIKey: KUBAAUCFNHGHAH-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 345.44, ALogP 2.77, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): O=C(C(=O)N1CCCC1C(=O)OCCCc1cccnc1)C1CCCCC1
InChIKey: XFPLGZWSRZLHHH-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.47, ALogP 2.7, HBA 5, HBD 0, PSA 76.57, QED 0.42
Compound (SMILES): O=C(C(=O)N1CCCC1C(=O)OCCCc1ccccc1)C1CCCCC1
InChIKey: PSLOTOCMSPTZQN-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 371.48, ALogP 3.3, HBA 4, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC/C=C/c1cc(OC)ccc1OC
InChIKey: MBHXFSQKWOYBQR-CMDGGOBGSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.5, ALogP 3.26, HBA 6, HBD 0, PSA 82.14, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(c3cccc(Cl)c3)CC1)=Nc1cccnc1N2
InChIKey: VSZCYXNJLHHRIN-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 403.92, ALogP 5, HBA 5, HBD 1, PSA 43.76, QED 0.62
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIKey: CEFJMJRPRONXNH-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.42, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1c(Cl)cccc1Cl
InChIKey: TUQFTYUDAZQQRD-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.29, ALogP 3.85, HBA 4, HBD 2, PSA 69.28, QED 0.39
Compound (SMILES): Cc1c(CC(=O)NN)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: FQIIZRKLWZKNMD-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 395.46, ALogP 2.77, HBA 5, HBD 3, PSA 106.58, QED 0.22
Compound (SMILES): CCc1c(CC(N)=O)c2cc(SCCCC(=O)O)c(C)cc2n1Cc1ccccc1
InChIKey: ASGZHEJHJCTMCU-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.57, ALogP 4.55, HBA 4, HBD 2, PSA 85.32, QED 0.37
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: IYOHDJYJJGGYFL-DHDCSXOGSA-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 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 340.38, ALogP 3.15, HBA 3, HBD 3, PSA 91.42, QED 0.73
Compound (SMILES): COc1ccc(SC)cc1C(=O)NC[C@@H]1CCCN1CCc1ccccc1
InChIKey: WFLPEXKCKZHVKQ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat striata 5-hydroxytryptamine 1A receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.55, ALogP 3.85, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCCCCCc2ccc(O)cc2)cc1OC
InChIKey: YJIXJHWVPBGUHS-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.6, ALogP 6.1, HBA 4, HBD 3, PSA 66.51, QED 0.22
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCCCc2ccc(O)cc2)cc1OC
InChIKey: PSNOFYVWAQTGOG-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.55, ALogP 5.32, HBA 4, HBD 3, PSA 66.51, QED 0.3
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCCc2ccc(O)cc2)cc1OC
InChIKey: UZICRSHGKOEZTG-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.52, ALogP 4.93, HBA 4, HBD 3, PSA 66.51, QED 0.34
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCc2ccc(O)cc2)cc1OC
InChIKey: IHBCRGSNAYLGOI-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.49, ALogP 4.89, HBA 4, HBD 3, PSA 66.51, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: JAKZLBJBNMIQMP-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)OC)ccc2n1Cc1ccccc1
InChIKey: BFHXFKUYCLKMIL-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.47, ALogP 3.88, HBA 5, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(OCc3ccccc3)cc2)cc1OC
InChIKey: KPAVQVASBKPMCM-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 534.7, ALogP 7.59, HBA 4, HBD 2, PSA 55.51, QED 0.14
Compound (SMILES): O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-GASGPIRDSA-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 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): O=C(CCSCc1ccco1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: CQBVTZDISUKDSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Compound was tested for antagonism of Prostaglandin E2 receptor activity in guinea pig ileum assay based on the dose ratio at 3 uM
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.94, ALogP 5.11, HBA 5, HBD 2, PSA 83.81, QED 0.41
Compound (SMILES): CSc1cc2c(c(C(=O)NC[C@H]3CCCN3CCc3ccccc3)c1)OCC2
InChIKey: NBJNMUDPZNPIDT-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat striata 5-hydroxytryptamine 1A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 396.56, ALogP 3.78, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(OC)OC)ccc2n1Cc1ccccc1
InChIKey: FUMBENAYHQYJSP-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 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.5, ALogP 4.53, HBA 6, HBD 1, PSA 92.78, QED 0.32
Compound (SMILES): C=CCc1c(OCCCP(=O)([O-])[O-])ccc2c1c(CC(N)=O)c(CC)n2Cc1ccccc1.[Na+].[Na+]
InChIKey: WZMFZPBDCCWDGL-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 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.51, ALogP 3.95, HBA 4, HBD 3, PSA 114.78, QED 0.21
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: MPBRWFJYTOVGPY-MOSHPQCFSA-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 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1c(CC(N)=O)c2c(O)cccc2n1Cc1cccc(Cl)c1
InChIKey: OZGWXJSADORKBC-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 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 328.8, ALogP 3.38, HBA 3, HBD 2, PSA 68.25, QED 0.77
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(N)=O)cccc2n1Cc1ccccc1
InChIKey: YOWXNQDHUNLKJC-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.41, ALogP 1.89, HBA 4, HBD 2, PSA 100.34, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)cn2Cc1ccccc1
InChIKey: YFIDROVIWDFKFW-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 294.35, ALogP 2.73, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): C#CC(C)C(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: LNKFRVRCGODLNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.29, ALogP 0.75, HBA 4, HBD 1, PSA 50.63, QED 0.27
Compound (SMILES): CSC(=N)N
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: The compound was evaluated for the inhibitory potencies using human Inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 90.15, ALogP 0.24, HBA 2, HBD 2, PSA 49.87, QED 0.33
Compound (SMILES): COc1cccc2c1c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: MBNPHUKYANNSBK-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 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): COc1cc2c(c(C(=O)NC[C@@H]3CCCN3CCc3ccccc3)c1)OCC2
InChIKey: UTHCVWLWDKDKNF-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat striata 5-hydroxytryptamine 1A receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.49, ALogP 3.07, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)C(NC1CC3CCC(C1)N3Cc1ccccc1)=Nc1cccnc1N2
InChIKey: JQCALUODVNXQRL-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 443.98, ALogP 5.66, HBA 5, HBD 2, PSA 52.55, QED 0.55
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1-c1ccccc1
InChIKey: XEEIYLYEMYOPQK-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.51, ALogP 4.64, HBA 4, HBD 3, PSA 114.78, QED 0.22
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-UTRLAFKGSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)C(NCCCN(C)C)=Nc1cccnc1N2
InChIKey: LMFJKGFPYDXWBS-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 309.42, ALogP 3.07, HBA 5, HBD 2, PSA 52.55, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(NCCN(C)C)=Nc1cccnc1N2
InChIKey: XRUGPPHJNKGQNE-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 295.39, ALogP 2.68, HBA 5, HBD 2, PSA 52.55, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)C(NCCc1ccccn1)=Nc1cccnc1N2
InChIKey: OTWVRWHEDUJUNV-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 329.41, ALogP 3.75, HBA 5, HBD 2, PSA 62.2, QED 0.77
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(Cl)c1.[Na+]
InChIKey: MYQFWERWANTBKU-UHFFFAOYSA-M
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 386.83, ALogP 3.14, HBA 4, HBD 2, PSA 94.55, QED 0.65
Compound (SMILES): C#CCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: GGDRLTWGOIYOFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.27, ALogP 0.51, HBA 4, HBD 1, PSA 50.63, QED 0.19
Compound (SMILES): C#CCC(CCC)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: NFFGLYXIBLJXSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 250.32, ALogP 1.29, HBA 4, HBD 1, PSA 50.63, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1
InChIKey: YXBURMMYJOWGPB-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.51, ALogP 3.89, HBA 4, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): COC(=O)C(=O)N1CCCCC1C(=O)OCc1ccccc1
InChIKey: QYASEGMHWOQZSU-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.33, ALogP 1.28, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: GHYBSJPOWMVVDX-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.56, ALogP 5.44, HBA 5, HBD 2, PSA 106.49, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(Cl)c1
InChIKey: JNDMWQNRNKLUDE-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 357.84, ALogP 3.19, HBA 4, HBD 2, PSA 69.28, QED 0.42
Compound (SMILES): COc1cccc2c1c(CC(=O)NN)c(C)n2Cc1cccc(Cl)c1
InChIKey: HOULTGNGZZVKHP-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 357.84, ALogP 3.19, HBA 4, HBD 2, PSA 69.28, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1Cl
InChIKey: LJPLDNPTSAORDL-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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.84, ALogP 3.19, HBA 4, HBD 2, PSA 69.28, QED 0.42
Compound (SMILES): O=C(OCCCCc1ccccc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: FROQCGUHFCMLBP-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.53, ALogP 3.8, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C(NCCC1CCCN1C)=Nc1cccnc1N2
InChIKey: RUWYMWYTNJZGOU-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 335.46, ALogP 3.6, HBA 5, HBD 2, PSA 52.55, QED 0.9
Compound (SMILES): O=C(Nc1cccc(Cl)c1C(=O)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl
InChIKey: RBQNRRYPSXBPJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.78, ALogP 7.37, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(Nc1cccc(F)c1C(=O)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl
InChIKey: QEKZGRIPYCITHC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.33, ALogP 6.85, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): COC(=O)c1cccc(COc2ccc3[nH]c(SCC(=O)c4ccc(O)c(Cl)c4)nc3c2)c1
InChIKey: WZWRFTUZZBHHSL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 482.95, ALogP 5.26, HBA 7, HBD 2, PSA 101.51, QED 0.2
Compound (SMILES): CSc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: AHPLLMPVKXVOSQ-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 412.51, ALogP 3.68, HBA 5, HBD 2, PSA 94.55, QED 0.39
Compound (SMILES): NC(=O)Cc1c(Cl)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIKey: CBBHYRRZBIRYKM-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.86, ALogP 3.61, HBA 4, HBD 2, PSA 94.55, QED 0.54
Compound (SMILES): NC(=O)Cc1c(C2CC2)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIKey: LUUKCEZDPDWPHH-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.48, ALogP 3.84, HBA 4, HBD 2, PSA 94.55, QED 0.5
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cc(OC)ccc1OC
InChIKey: AAAKBEWYWAMEEW-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.55, ALogP 3.57, HBA 6, HBD 0, PSA 82.14, QED 0.32
Compound (SMILES): NC(=O)Cc1c(C2CC2)n(Cc2ccccc2)c2ccc(O)cc12
InChIKey: OYFJLSSCYHASQQ-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 320.39, ALogP 3.3, HBA 3, HBD 2, PSA 68.25, QED 0.76
Compound (SMILES): C#CC(CC)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: LHIGRDZOEWINMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 222.27, ALogP 0.51, HBA 4, HBD 1, PSA 50.63, QED 0.26
Compound (SMILES): C[C@H](CS)C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O
InChIKey: POSPGLXCXWRLJG-UCWRFOARSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.4, ALogP 2.07, HBA 3, HBD 3, PSA 73.4, QED 0.76
Compound (SMILES): CCc1c(CC(N)=O)c2cc(SCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: MPLWFVCPHLMUAY-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 396.51, ALogP 3.85, HBA 4, HBD 2, PSA 85.32, QED 0.54
Compound (SMILES): CCCCCCCCCCn1c(C)c(CC(N)=O)c2cc(OCCCC(=O)O)ccc21
InChIKey: ZMBLQELXIWUNHG-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 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.59, ALogP 5.36, HBA 4, HBD 2, PSA 94.55, QED 0.35
Compound (SMILES): C#CCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: DORZSPXXJAIBKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 208.24, ALogP 0.12, HBA 4, HBD 1, PSA 50.63, QED 0.19
Compound (SMILES): Cc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: RUQJICHXWIZZNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 489.81, ALogP 7.67, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: WWWVMSMDHCSDJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): NC(=O)C1(NC2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: NJIUVZMPUMVXGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.52, ALogP 3.03, HBA 4, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): NC(=O)C1(N)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: OMSVQOBVPYMBNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 307.37, ALogP 1.07, HBA 4, HBD 2, PSA 89.42, QED 0.77
Compound (SMILES): COC(=O)c1cccc(COc2ccc3[nH]c(SCC(=O)c4ccc(O)c(O)c4)nc3c2)c1
InChIKey: ORDFMOABCOOVLS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.5, ALogP 4.31, HBA 8, HBD 3, PSA 121.74, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(O)c1
InChIKey: AJAUJPWVSXHLLJ-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.4, ALogP 2.24, HBA 5, HBD 3, PSA 89.51, QED 0.38
Compound (SMILES): COC(=O)COc1cccc2c1c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: CSTFLOKGKTYFEM-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 366.42, ALogP 2.58, HBA 5, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(N)c1
InChIKey: AABQTLBBLQKBGK-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 338.41, ALogP 2.12, HBA 5, HBD 3, PSA 95.3, QED 0.29
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2cc(Cl)c(O)cc12
InChIKey: SGHPJCVRBHXXBA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 393.67, ALogP 3.84, HBA 3, HBD 2, PSA 68.25, QED 0.71
Compound (SMILES): C#CC(CCC)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: UNPXDDNCTGMRFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 236.29, ALogP 0.9, HBA 4, HBD 1, PSA 50.63, QED 0.26
Compound (SMILES): CCC[C@@H]1CCC[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC
InChIKey: NEKAZEXAFPCIDR-WAPOTWQKSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.58, ALogP 4.17, HBA 5, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)NN)cccc2n1Cc1ccccc1
InChIKey: QVNQJCWDDMPBDG-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.45, ALogP 1.65, HBA 5, HBD 3, PSA 112.37, QED 0.31
Compound (SMILES): CC#CCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: JDXZSRSZRAVCBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 222.27, ALogP 0.51, HBA 4, HBD 1, PSA 50.63, QED 0.2
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccco1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: GFNLSKNIJUQMTI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Compound was tested for antagonism of Prostaglandin E2 receptor activity in guinea pig ileum assay based on the dose ratio at 3 uM
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.94, ALogP 3.79, HBA 6, HBD 2, PSA 117.95, QED 0.53
Compound (SMILES): COP(=O)(O)CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O
InChIKey: PVAQADGBXUBZBJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.4, ALogP 2.23, HBA 5, HBD 4, PSA 124.96, QED 0.41