lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Ki = 15000 nM (pChEMBL 4.820000171661377)
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: Ki = 7000 nM (pChEMBL 5.159999847412109)
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(Cl)cc3Cl)CCO2)C1
InChIKey: AJQMZYILDVZKNE-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: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 386.35, ALogP 3.65, HBA 3, HBD 1, PSA 27.74, QED 0.62
Compound (SMILES): CN1CCC=C(C2CN(C(=S)Nc3ccccc3)CCO2)C1
InChIKey: VMNUGITWBHMUOY-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: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 317.46, ALogP 2.35, HBA 3, HBD 1, PSA 27.74, QED 0.67
Compound (SMILES): N#Cc1ccc(C(c2cccc3[nH]ccc23)n2cncn2)cc1
InChIKey: BCRRIKIKOULTLC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 299.34, ALogP 3.27, HBA 4, HBD 1, PSA 70.29, QED 0.63
Compound (SMILES): Cl.N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: UKCVAQGKEOJTSR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 329.43, ALogP 3.05, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2ccc(N(C)C)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: LPVFYYGBISHNCR-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 518.66, ALogP 3.26, HBA 4, HBD 2, PSA 97.35, QED 0.45
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2cccc(Cl)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: FBHJWQXPGBUGSE-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.04, ALogP 3.85, HBA 3, HBD 2, PSA 94.11, QED 0.47
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2ccc(Cl)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: RMZRWWOZDWONKS-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.04, ALogP 3.85, HBA 3, HBD 2, PSA 94.11, QED 0.47
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2cc(Cl)cc(Cl)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: PGORDNLKTUQCLG-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 544.48, ALogP 4.5, HBA 3, HBD 2, PSA 94.11, QED 0.43
Compound (SMILES): COC(=O)C(CCCN1CCN(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: LJRBNBCTAYVKFU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 95040 nM (pChEMBL 4.019999980926514)
Descriptors: MW 503.48, ALogP 5.13, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): COC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: GAOCCMGLJNRQJF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 517.51, ALogP 5.12, HBA 5, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): COC(=O)C(CCCN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: CHACAHBBLAVNNH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 577.56, ALogP 5.14, HBA 7, HBD 0, PSA 60.47, QED 0.32
Compound (SMILES): COC(=O)C(CCCN1CCN(Cc2cccc(C)c2)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: GJNISUGDHSTIAF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.51, ALogP 5.42, HBA 4, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)c3cc(F)ccc3O)cc12
InChIKey: HFCDYZMZKMFCIN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.28, ALogP 2.35, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)no1
InChIKey: PCUUQIVCWXAMBS-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 = 0.34 nM (pChEMBL 9.470000267028809)
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: 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 nM (pChEMBL 9)
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: 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 = 1.6 nM (pChEMBL 8.800000190734863)
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 at pH 9.0
Measurement: Ki = 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: 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 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 870 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 540.47, ALogP -0.32, HBA 11, HBD 5, PSA 198.28, QED 0.24
Compound (SMILES): CCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC
InChIKey: MATMQHRLYZMFNV-CUXKYVRBSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human NTPDase 1 expressed in COS7 cells
Measurement: Ki = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 554.49, ALogP 0.07, HBA 11, HBD 5, PSA 198.28, QED 0.22
Compound (SMILES): CCOP(=O)(CNC(=O)CNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCC
InChIKey: LDQSHNXCUDCWBF-SFDCQRBFSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5L3
Assay: Inhibition of human NTPDase 2 expressed in HEK293 cells
Measurement: Ki = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 464.37, ALogP -2.39, HBA 11, HBD 5, PSA 198.28, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1OC
InChIKey: SISSERAVJMOIEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 277.28, ALogP 3.17, HBA 5, HBD 2, PSA 96.07, QED 0.75
Compound (SMILES): N#Cc1c(-c2cccc(OC(F)(F)F)c2)cc(-c2ccco2)nc1N
InChIKey: HGNQNONQFYGQNK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 345.28, ALogP 4.36, HBA 5, HBD 1, PSA 85.07, QED 0.76
Compound (SMILES): COCc1nnc(-c2cnc(-c3cccc(C#N)c3)cn2)n1-c1cccnc1
InChIKey: WIEFPZPMUITQQG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
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 by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 by HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.45, ALogP 5.2, HBA 3, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)c1ccccc1NCc1ccc2cn[nH]c2c1
InChIKey: OWCSIXIWMFSPIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.41, ALogP 5.03, HBA 3, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2
InChIKey: OEIZZOMBDHTIGH-QUCQDJGISA-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 420.48, ALogP 4.59, HBA 4, HBD 2, PSA 42.52, QED 0.74
Compound (SMILES): COc1ccc(C(C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: PRVMNKWTNJEKFJ-XHRKEWCOSA-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 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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 373.5, ALogP 4.74, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2cccc(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: XVEGRRNVDZTZNZ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 493.58, ALogP 3.34, HBA 3, HBD 2, PSA 94.11, QED 0.49
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2ccc(F)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: FGXDPZJRQYWXEB-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 493.58, ALogP 3.34, HBA 3, HBD 2, PSA 94.11, QED 0.49
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2ccc(F)c(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UKGNMJRHYKNMLK-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 511.57, ALogP 3.47, HBA 3, HBD 2, PSA 94.11, QED 0.47
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2cc(F)cc(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: ZDDJHBXGSGQQCM-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.57, ALogP 3.47, HBA 3, HBD 2, PSA 94.11, QED 0.47
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2cccc(Cl)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: GQRWISZLVGAODG-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 526.04, ALogP 3.55, HBA 4, HBD 2, PSA 103.34, QED 0.44
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2ccc(Cl)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: FOBWJZHNGUEUMT-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 526.04, ALogP 3.55, HBA 4, HBD 2, PSA 103.34, QED 0.44
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2cc(Cl)cc(Cl)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: NOXKBRMPDFKORQ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 560.48, ALogP 4.2, HBA 4, HBD 2, PSA 103.34, QED 0.41
Compound (SMILES): CC1CC/C(=N\c2cc(N=[N+]=N)c(I)cc2Cl)N1
InChIKey: HTMYQRYSBBNZPE-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 expressed in rat PC12 cells
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.61, ALogP 3.93, HBA 3, HBD 2, PSA 74.7, QED 0.46
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: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
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: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 1466.72
Compound (SMILES): CC1CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: OKTZOAOKSODUOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2494 nM (pChEMBL 5.599999904632568)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8393 nM (pChEMBL 5.079999923706055)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8063 nM (pChEMBL 5.090000152587891)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 at pH 9.0
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: 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 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: 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 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: 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 = 44 nM (pChEMBL 7.360000133514404)
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: 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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): CCOP(=O)(CNC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCC
InChIKey: ZSWHPAZLBPPJLA-QSJFSLAZSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5L3
Assay: Inhibition of human NTPDase 2 expressed in HEK293 cells
Measurement: Ki = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 492.42, ALogP -1.61, HBA 11, HBD 5, PSA 198.28, QED 0.17
Compound (SMILES): Cc1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1
InChIKey: DCSSTJJPBVIDFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 331.38, ALogP 3.89, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)nc1N
InChIKey: YYXSAHAQWKXVIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 315.33, ALogP 3.6, 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 1 nM (pChEMBL 9)
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 by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.87, ALogP 5.54, HBA 3, HBD 3, PSA 73.57, QED 0.34
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cnccc2c1)c1c[nH]c2ccccc12
InChIKey: BKJAXHOWOJFHRP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 5.56, HBA 3, HBD 2, PSA 57.78, QED 0.39
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccncc12
InChIKey: MSSJMGYIHGVICC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.95, HBA 4, HBD 2, PSA 70.67, QED 0.42
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 autophosphorylation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.95, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1ccc(C(OC)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: PLNKPZJIUDXZNC-WZENJKSDSA-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 408.46, ALogP 4.53, HBA 4, HBD 2, PSA 42.52, QED 0.71
Compound (SMILES): COc1ccc(C(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: SNZRUAABGYAKBS-CTCAENTCSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 396.43, ALogP 4.85, HBA 3, HBD 2, PSA 33.29, QED 0.69
Compound (SMILES): COc1ccc(C(C(F)(F)F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: XOHNGGNSGAFTFL-HKUYNNGSSA-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 446.44, ALogP 5.49, HBA 3, HBD 2, PSA 33.29, QED 0.58
Compound (SMILES): COc1ccc(C(C)(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DDAIJXKHFPVBNX-WZENJKSDSA-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 410.45, ALogP 5.03, HBA 3, HBD 2, PSA 33.29, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccc(F)cc1)CCCC3
InChIKey: PSKJUZDQNUFRGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.49, ALogP 4.14, HBA 5, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2cccc(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: BUFRBAOSWNVQPB-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 509.58, ALogP 3.04, HBA 4, HBD 2, PSA 103.34, QED 0.46
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2ccc(F)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: DCAIWRYENJORDJ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 509.58, ALogP 3.04, HBA 4, HBD 2, PSA 103.34, QED 0.46
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2ccc(F)c(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: AGIQUSCSKCEZCR-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.57, ALogP 3.17, HBA 4, HBD 2, PSA 103.34, QED 0.44
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2sc(C)nc2C)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: INQANWBOIDMWHI-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 510.66, ALogP 3.27, HBA 5, HBD 2, PSA 107, QED 0.47
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2sc(C)nc2C)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: ISXMTEMSVBFBGA-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 526.66, ALogP 2.97, HBA 6, HBD 2, PSA 116.23, QED 0.44
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3sc(C)nc3C)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: UNCBWZKLGFAFHA-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.69, ALogP 4.02, HBA 6, HBD 2, PSA 120.14, QED 0.36
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)C2CCN(C(=O)c3ccccc3)CC2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: HNKHWIMDPOUBTP-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 586.74, ALogP 3.44, HBA 4, HBD 2, PSA 114.42, QED 0.4
Compound (SMILES): COc1ccc(N/C(=N\C(=O)C2CCN(C(=O)c3ccccc3)CC2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: ZTRCTEIEWNFNPY-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 602.74, ALogP 3.14, HBA 5, HBD 2, PSA 123.65, QED 0.37
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)C3CCN(C(=O)c4ccccc4)CC3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: KVEQQKWNNWZDAC-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 626.76, ALogP 4.18, HBA 5, HBD 2, PSA 127.56, QED 0.31
Compound (SMILES): O=C1CC2(CCCC2)Cc2nc(N3CCOCC3)sc21
InChIKey: NUNXFCGNDBTKTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2429 nM (pChEMBL 5.619999885559082)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 20280 nM (pChEMBL 4.690000057220459)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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 at pH 9.0
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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: 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 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: 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 = 1500 nM (pChEMBL 5.820000171661377)
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: 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 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 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 364.79, ALogP 3.99, HBA 4, HBD 1, PSA 75.96, QED 0.56