lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncno1
InChIKey: ZZEHRRGWKDFITC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4cc(C)[nH]n4)nc3cc21
InChIKey: QRFIOQPCVMNZPT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.37, ALogP 2.91, HBA 3, HBD 2, PSA 77.67, QED 0.76
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3
InChIKey: WQSHEPAFFTVLAP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 209.25, ALogP 2.66, HBA 1, HBD 2, PSA 44.47, QED 0.59
Compound (SMILES): Cc1[nH]nc2c1CCc1c-2[nH]c2ccccc12
InChIKey: HIJHIBWSHVXXGO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 223.28, ALogP 2.97, HBA 1, HBD 2, PSA 44.47, QED 0.6
Compound (SMILES): Cc1cc(-c2cc3ccccc3[nH]2)n[nH]1
InChIKey: YLKJJERCKRGNPB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 197.24, ALogP 2.87, HBA 1, HBD 2, PSA 44.47, QED 0.62
Compound (SMILES): BrC(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: JTXUIHPHBAGZMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.26, ALogP 6.48, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)nc1N
InChIKey: ABFMBAYHWWNULS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 261.28, ALogP 3.46, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccco2)nc1N
InChIKey: ZXUDFYXHMFXRAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 295.73, ALogP 4.12, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccco2)nc1N
InChIKey: XMMUMHCWYXOCQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 330.17, ALogP 4.77, HBA 4, HBD 1, PSA 75.84, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1
InChIKey: QRKZDMYQKYYFOV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 291.31, ALogP 3.47, HBA 5, HBD 1, PSA 85.07, QED 0.8
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2ccc(-c3ccccc3OC)cc2)cc1
InChIKey: DJBBIRTUOREGET-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 0, PSA 49.17, QED 0.5
Compound (SMILES): COCc1nnc(-c2ccc(-c3ccccc3OC)cc2)n1-c1ccc(OC)nc1
InChIKey: ITRKTGHAVVSQOD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.45, ALogP 4.16, HBA 7, HBD 0, PSA 71.29, QED 0.46
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccccc3)cn2)n1-c1ccc(OC)nc1
InChIKey: CEKVKDRXUDAAKU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.4, ALogP 2.94, HBA 8, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): COCc1nnc(-c2cnc(-c3cccc(C)c3C)cn2)n1-c1ccc(OC)nc1
InChIKey: PFIGDGJSZCKKLC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.46, ALogP 3.56, HBA 8, HBD 0, PSA 87.84, QED 0.49
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(F)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIKey: QTPGBEHBPOZUSK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 406.42, ALogP 3.39, HBA 8, HBD 0, PSA 87.84, QED 0.48
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccc(F)cc12
InChIKey: JAKMHUPTAUWOQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.44, ALogP 5.7, HBA 3, HBD 2, PSA 57.78, QED 0.38
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2cc(F)ccc12
InChIKey: BQVVOWPCIKMAQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.44, ALogP 5.7, HBA 3, HBD 2, PSA 57.78, QED 0.38
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccc(Cl)cc12
InChIKey: YVOBRBCQPONPDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 411.89, ALogP 6.21, HBA 3, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4cn[nH]c4c3)c2c1
InChIKey: YOHHNYZEPWETQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 380.45, ALogP 5.2, HBA 3, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): CN1CCC=C(C2CN(C(=S)Nc3ccc(Cl)cc3)CCO2)C1
InChIKey: ZSLAVOGAFBWDPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.9, ALogP 3, HBA 3, HBD 1, PSA 27.74, QED 0.65
Compound (SMILES): CN1CCC=C(C2CN(C(=S)Nc3ccccc3F)CCO2)C1
InChIKey: PUTYLQRIQFVFDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 335.45, ALogP 2.49, HBA 3, HBD 1, PSA 27.74, QED 0.66
Compound (SMILES): CN1CCC=C(C2CN(C(=S)Nc3ccc(F)cc3)CCO2)C1
InChIKey: WKNNFHUIZFRHBO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 335.45, ALogP 2.49, HBA 3, HBD 1, PSA 27.74, QED 0.66
Compound (SMILES): Cl.N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: UKCVAQGKEOJTSR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of estrogen production in hamster ovarian tissue
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: FUBTZUIWWYCJRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.49, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: WGINENHXAFXAQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.49, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIKey: DOXMXCDQRVNCQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.5, ALogP 4.23, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIKey: OZAAVQWLEMGVJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 345.42, ALogP 2.75, HBA 6, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: SETXDASHBJZBLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 329.43, ALogP 3.05, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): COC(=O)C(CCCN1CCN(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: LJRBNBCTAYVKFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 503.48, ALogP 5.13, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)no1
InChIKey: PCUUQIVCWXAMBS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in african green monkey COS7 cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccco2)no1
InChIKey: DRXUVAUJQLMZPP-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2cccs2)no1
InChIKey: RPHDPAIHZVJLBG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1
InChIKey: GNGWRUQOAKCSHC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1
InChIKey: KCASPDHFMVGZIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): Cc1[nH]nc2c1Cc1c-2[nH]c2ccccc12
InChIKey: JHGGFQICWDUZTH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 209.25, ALogP 2.77, HBA 1, HBD 2, PSA 44.47, QED 0.46
Compound (SMILES): Cc1[nH]nc2c1CCCC1c3ccccc3NC21
InChIKey: PWTTWLQRFVOJIZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 239.32, ALogP 3.3, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C
InChIKey: FAZCZSABHVLDMD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.4, ALogP 3.58, HBA 2, HBD 3, PSA 73.57, QED 0.59
Compound (SMILES): Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)C(C)(C)C(=O)N3
InChIKey: HRQZDSHGKWEGEH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 320.4, ALogP 3.58, HBA 2, HBD 3, PSA 73.57, QED 0.59
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4
InChIKey: AOMMPEGZDRAGRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 348.45, ALogP 4, HBA 2, HBD 2, PSA 64.78, QED 0.7
Compound (SMILES): CCOP(=O)(Cc1ccc(NC(=O)CNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC
InChIKey: AEVBPXDFDKBGLT-YOUFYPILSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5L3
Assay: Inhibition of human NTPDase 2 expressed in HEK293 cells assessed as residual activity by capillary electrophoresis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 540.47, ALogP -0.32, HBA 11, HBD 5, PSA 198.28, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1OC
InChIKey: SISSERAVJMOIEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.34, ALogP 3.48, HBA 6, HBD 1, PSA 94.3, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccco2)nc1N
InChIKey: BSDPUVBSSGQTGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 305.29, ALogP 3.19, HBA 6, HBD 1, PSA 94.3, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)cc(-c2ccco2)nc1N
InChIKey: JTWDMUSVRPDKBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 277.28, ALogP 3.17, HBA 5, HBD 2, PSA 96.07, QED 0.75
Compound (SMILES): COCc1nnc(-c2cnc(-c3cccc(C#N)c3)cn2)n1-c1cccnc1
InChIKey: WIEFPZPMUITQQG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 369.39, ALogP 2.8, HBA 8, HBD 0, PSA 102.4, QED 0.53
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccc(F)cc3C)cn2)cn1
InChIKey: JTBHLQXMGZKKRH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.4, ALogP 3.55, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccccc3Cl)cn2)cn1
InChIKey: YHTMCPVKXBVWSY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.82, ALogP 3.76, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): CCSc1ccc(-c2cnc(-c3nnc(C)n3-c3ccc(OC)nc3)cn2)c(C)c1
InChIKey: SJMGUVXXQUIYLU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.53, ALogP 4.52, HBA 8, HBD 0, PSA 78.61, QED 0.43
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(OC)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIKey: HKMYNXXCBUSCEJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.46, ALogP 3.26, HBA 9, HBD 0, PSA 97.07, QED 0.45
Compound (SMILES): Cc1ccc2c(C(=O)c3ccccc3NCc3ccc4cn[nH]c4c3)c[nH]c2c1
InChIKey: PATZLRMJVHUMJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.45, ALogP 5.2, HBA 3, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): Cc1cccc2c(C(=O)c3ccccc3NCc3ccc4cn[nH]c4c3)c[nH]c12
InChIKey: CKLWELKYTJOOFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 380.45, ALogP 5.2, HBA 3, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1c[nH]c2ccc(F)cc12
InChIKey: ZFHCSRYZQPISPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.41, ALogP 5.03, HBA 3, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1c[nH]c2cc(F)ccc12
InChIKey: AWUNNFGBNUISKG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.41, ALogP 5.03, HBA 3, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): COc1ccc(C(C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: PRVMNKWTNJEKFJ-XHRKEWCOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to human CYP2D6 using bufuralol as substrate
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.46, ALogP 4.94, HBA 3, HBD 2, PSA 33.29, QED 0.73
Compound (SMILES): COc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: GXIYYBXZKMHKPE-ICSRJNTNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to human CYP2D6 using bufuralol as substrate
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.44, ALogP 4.38, HBA 3, HBD 2, PSA 33.29, QED 0.78
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccccc1)CCCC3
InChIKey: FAMHVKGFXMORCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.5, ALogP 4.74, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WSFUYLTYXFNGET-WYNMOEERSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1480.74
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RZSPAJQVMVZCJC-YRLNDPIWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1466.72
Compound (SMILES): CC1CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: OKTZOAOKSODUOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 252.34, ALogP 1.74, HBA 5, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCCC1CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: AOSUHMQSUDRPGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 280.39, ALogP 2.52, HBA 5, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(N3CCOCC3)sc21
InChIKey: PXHHIYYSNZMGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 14020 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.41, ALogP 2.89, HBA 5, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1CCCc2nc(N3CCOCC3)sc21
InChIKey: KMKJCACZZADDPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 3581 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.31, ALogP 1.5, HBA 5, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: KSQKTWNQJCTCMA-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.22, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: BSMJJWYXCCOYNP-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.24, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: RUCURZAOXQKURR-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.27, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: YRBVTLBLPHIXQP-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncon1
InChIKey: YLPRJWHRSWGCQQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1noc(-c2ccccn2)n1
InChIKey: ZGRRWAAITBLGLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1noc(-c2ccco2)n1
InChIKey: HYCVSYJEYQVTPQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1noc(-c2cccs2)n1
InChIKey: ZFZWXQBOEMXRFD-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1
InChIKey: INWPSDALYTZOAI-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): Cc1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1
InChIKey: DCSSTJJPBVIDFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1N
InChIKey: YFQVSTNNJZZYLY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 271.32, ALogP 3.87, HBA 3, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(N)c2C#N)cc1OC
InChIKey: OKJMBTUNNYZOMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.38, ALogP 3.89, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): N#Cc1c(-c2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)nc1N
InChIKey: IVNSNCNXTPPQFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 355.32, ALogP 4.77, HBA 4, HBD 1, PSA 71.93, QED 0.73
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(C#N)cc3C)cn2)n1-c1ccc(OC)nc1
InChIKey: YROLZLACGLYWCR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.44, ALogP 3.12, HBA 9, HBD 0, PSA 111.63, QED 0.47
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(C)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIKey: DGNLGAPGUAAZJA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 402.46, ALogP 3.56, HBA 8, HBD 0, PSA 87.84, QED 0.49
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(-c3cccc(F)c3Cl)cn2)cn1
InChIKey: TXMAORKGTXFNFB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1a receptor
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 396.81, ALogP 3.9, HBA 7, HBD 0, PSA 78.61, QED 0.52
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1c[nH]c2ccc(Cl)cc12
InChIKey: LEQPLDOZSPBNOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 400.87, ALogP 5.54, HBA 3, HBD 3, PSA 73.57, QED 0.34
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ncccc12
InChIKey: GJVCAJSUCFLULK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.44, ALogP 4.95, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1ccc(C(C(F)(F)F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: XOHNGGNSGAFTFL-HKUYNNGSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to human CYP2D6 using bufuralol as substrate
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.44, ALogP 5.49, HBA 3, HBD 2, PSA 33.29, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccc(F)cc1)CCCC3
InChIKey: PSKJUZDQNUFRGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.49, ALogP 4.88, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: YHCILCVEQLWROP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.53, ALogP 5.05, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: QTKZLZALZMVCJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.53, ALogP 4.75, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccncc1)CCCC3
InChIKey: IJHGVZXPADVHCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.49, ALogP 4.14, HBA 5, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): O=C1CC2(CCCC2)Cc2nc(N3CCOCC3)sc21
InChIKey: NUNXFCGNDBTKTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.4, ALogP 2.67, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): O=C1CC2(CCCCC2)Cc2nc(N3CCOCC3)sc21
InChIKey: ZIOTVWCDRNZWHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.43, ALogP 3.06, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1
InChIKey: HSTYHTJKNPQSPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 264.39, ALogP 3.29, HBA 4, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COCCNc1nc2c(s1)C(=O)CC(C)(C)C2
InChIKey: MJSPOILSFQESHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 254.35, ALogP 2.36, HBA 5, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(-c3ccncc3)nc2C1
InChIKey: ZXTHGVQPYUJWIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 4163 nM (pChEMBL 5.380000114440918)
Descriptors: MW 258.35, ALogP 3.36, HBA 4, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3c3ccccc3)nc2C1
InChIKey: IYWGYXFIYMCKHV-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.46, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3c3ccccc3)nc2C1
InChIKey: IYWGYXFIYMCKHV-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.46, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CC(C)CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: ANVIRSRIYYSFBV-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.27, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: UHXIHVPCQYVYLG-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.27, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)(C)CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: DINOQTNPFRDVRK-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 343.3, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(C1CC1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: ABWNRPAQIBGXIY-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.23, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(C1CCC1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: PXZVEYWSVBEKRN-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.25, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: FXQFRAJLWAPPQJ-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.26, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1
InChIKey: PNJMLQZFPDAIFH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in african green monkey COS7 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nccs1
InChIKey: BBVVJTRLCDWSMU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.4, ALogP 4.52, HBA 3, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)s1
InChIKey: LZTBJOAFQKXUPP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 350.49, ALogP 5.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccco2)s1
InChIKey: TXWHXGQHLIUNEW-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 5.78, HBA 4, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccs2)s1
InChIKey: RDARUCGPKBBHTF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.53, ALogP 6.25, HBA 4, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cc(Cc2ccc(=O)[nH]n2)cc2ccoc12
InChIKey: MFQQDPLHFTYLGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by scintillation counting assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.79, ALogP 3.99, HBA 4, HBD 1, PSA 75.96, QED 0.56
Compound (SMILES): O=C(c1cccc(Cl)c1)c1cc(Cc2ccc(=O)[nH]n2)cc2ccoc12
InChIKey: VTMXWIGCCDHWKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.79, ALogP 3.99, HBA 4, HBD 1, PSA 75.96, QED 0.56
Compound (SMILES): O=c1ccc(Cc2cc(Cc3cccc(Cl)c3)c3occc3c2)n[nH]1
InChIKey: RJWYZBZWLAFKBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.81, ALogP 4.35, HBA 3, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): O=c1ccc(Cc2cc(Oc3cccc(Cl)c3)c3occc3c2)n[nH]1
InChIKey: NTBRVXRWQHXTKZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.78, ALogP 4.55, HBA 4, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): Cc1cccc(-c2cc(-c3ccccc3)nc(N)c2C#N)c1
InChIKey: UQMCAXCQKMLISS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.35, ALogP 4.18, HBA 3, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1N
InChIKey: UPNSGUUFOFSFEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 261.28, ALogP 3.46, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2
InChIKey: BIASYWBGUYOWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped-flow CO2 hydration method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.48, ALogP 2.76, HBA 5, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: BYIJMJCEMYCATI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.81, ALogP 4.65, HBA 5, HBD 1, PSA 80.91, QED 0.53
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CC2
InChIKey: WLOMELCAKGDPJO-BXBRYHBFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.48, ALogP 4.87, HBA 3, HBD 2, PSA 33.29, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3ccccc3)nc2C1
InChIKey: MXZMBQXJWFWHNJ-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.49, ALogP 3.75, HBA 5, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3ccccc3)nc2C1
InChIKey: MXZMBQXJWFWHNJ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 20730 nM (pChEMBL 4.679999828338623)
Descriptors: MW 356.49, ALogP 3.75, HBA 5, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3cccc4ccccc34)nc2C1
InChIKey: ZVNRYRQQVKJSFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 6943 nM (pChEMBL 5.159999847412109)
Descriptors: MW 406.55, ALogP 4.9, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3ccc4ccccc4c3)nc2C1
InChIKey: VEYMNDZFLDNZST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.55, ALogP 4.9, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: RCMVHXAYSDWNBI-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CC(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: YYVFHUIYCOUOCD-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 329.27, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: AILKVNMCCFEAQT-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 > 322 nM (pChEMBL 6.492000102996826)
Descriptors: MW 329.27, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(C1CCOCC1)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: DFLDZWQBWUBYFS-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.28, ALogP 3.11, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: USUPIRYFHGUVOR-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 322.45, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1Cl)[C@H]1CCNC1
InChIKey: PMWLMRLBVALWMX-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 280.8, ALogP 2.69, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: CANGVJKLFAPHJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.52, ALogP 5.37, HBA 6, HBD 0, PSA 69.15, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: AJVTVLNTEBCHGT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.5, ALogP 5.28, HBA 5, HBD 1, PSA 80.15, QED 0.37