lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YEUMEJHOKABUMX-RUZDIDTESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 540.13, ALogP 3.07, HBA 6, HBD 3, PSA 90.7, QED 0.33
Compound (SMILES): FC(F)(F)c1sc(-c2nc(-c3ccccc3)no2)cc1-c1ccccc1
InChIKey: PJHDZYVIURRTBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.37, ALogP 6.15, HBA 4, HBD 0, PSA 38.92, QED 0.43
Compound (SMILES): FC(F)(F)c1sc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cc1-c1ccccc1
InChIKey: UDLYEMLMPPYKCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.26, ALogP 7.46, HBA 4, HBD 0, PSA 38.92, QED 0.33
Compound (SMILES): O=C(O)Cc1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1
InChIKey: LBWDNZCDWOZSOL-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Antagonist activity at rat homomeric recombinant GluR3 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.63, ALogP 4.37, HBA 2, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)c1
InChIKey: OYMNPJXKQVTQTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.37, ALogP 7.17, HBA 4, HBD 0, PSA 38.92, QED 0.32
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1
InChIKey: QGDUQFMYMKUVHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.49, ALogP 5.67, HBA 6, HBD 1, PSA 79.46, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1S(=O)(=O)O
InChIKey: FUZOGGHSNBXLIL-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Antagonist activity at rat homomeric recombinant GluR3 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.66, ALogP 3.99, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nnn[nH]1
InChIKey: KPIUSQVXLDOKOG-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Antagonist activity at rat homomeric recombinant GluR3 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.63, ALogP 3.93, HBA 4, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: BPANWCJVYBGZFM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.51, ALogP 5.92, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nc(=O)o[nH]1
InChIKey: BIAYVBTUMYRJBI-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Antagonist activity at rat homomeric recombinant GluR3 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.63, ALogP 4.09, HBA 4, HBD 3, PSA 100.02, QED 0.61
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(C(F)(F)F)c2)C1
InChIKey: ZGGLMGHJHZWEKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.48, ALogP 6.55, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Br)c2)C1
InChIKey: BDXDATLHTUEDJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.37, ALogP 6.29, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIKey: AHFAXNLVTHDCEY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.92, ALogP 6.18, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)c2)C1
InChIKey: LSXRZLMJNWYNPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 465.47, ALogP 5.67, HBA 4, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: ASTHITQJQQXIDF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.51, ALogP 5.84, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: CVKVCJXTRKKPRQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.53, ALogP 6.09, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): COc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: CRSDAUWBRRWRFZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.5, ALogP 5.54, HBA 5, HBD 1, PSA 59, QED 0.46
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)cc(C)c1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: WGFVGWMDSCSXKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.53, ALogP 6.15, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
InChIKey: FUYHNARLSZKQAR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 318.33, ALogP 3.83, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2cc(Cl)c(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIKey: ZEWHUZLAFGAHQV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 516.37, ALogP 6.84, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: WHQCHUCQKNIQEC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.09, ALogP 5.46, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 379.48, ALogP 4.04, HBA 4, HBD 4, PSA 113.01, QED 0.17
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccccc3)cc2o1
InChIKey: IWVOYZQRBNJWPZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79MZ cells using [1,2-3H]11-deoxycorticosterone/11-deoxycorticosterone
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 332.36, ALogP 3.62, HBA 5, HBD 0, PSA 57.26, QED 0.52
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: JXGNTXCFTVWCAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.5, ALogP 4.89, HBA 2, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CCCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OVHZTRSKNATTNM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 317.47, ALogP 4.5, HBA 2, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): Cc1ccc([C@@H]2CC3CCC([C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: DTGXSBMWMFLEGI-OEXSPLCWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 305.47, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: ZCJYSKHDYKCJTO-MOUZIVPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 1669 nM (pChEMBL 5.78000020980835)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1OC
InChIKey: UBUINJQFQXKDNL-JHDZUBBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.49, ALogP 4.75, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@H]2c2ccc(C)cc2)N3C)cc1OC
InChIKey: UBUINJQFQXKDNL-XKXWHVAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 351.49, ALogP 4.75, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: LEEIJTHMHDMWLJ-CQSZACIVSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at TLR4 in mouse peritoneal macrophages assessed as inhibition of TNF-alpha production
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 361.82, ALogP 3.26, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccc(F)cc2)N3C)cc1
InChIKey: RYRHNOGQFYLMHQ-KOQKOIQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.43, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: ZUDPNSAXFSEWCD-SANMLTNESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver CYP2D6
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 551.67, ALogP 7.16, HBA 7, HBD 3, PSA 108.97, QED 0.2
Compound (SMILES): CN1C2CCC1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-NBDWZHNGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-KOQKOIQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccccc2)N3C)cc1
InChIKey: PSPJUVHWZINCFD-KOQKOIQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: NFWZCWJFWPWUFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human brain AchE
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FEAVRTOEDVZKCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human brain AchE
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 581.99, ALogP 7.73, HBA 3, HBD 3, PSA 69.81, QED 0.16
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: WIIKLWSNLFQLLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human brain AchE
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: HQVHOQAKMCMIIM-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: CPLGYLJHIKGTTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human brain AchE
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FHBDDQZHQPRYJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 517.12, ALogP 7.36, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
InChIKey: UGFHIPBXIWJXNA-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-INIZCTEOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of ACTH-stimulated corticosterone biosynthesis in rat adrenal slices
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 324.77, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(Cl)ccc1-2
InChIKey: GBGCKWMSERCOAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.81, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: NCXBPZJQQSNIRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHO cell membranes
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C(NN1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: KWQJLQKBGULBOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 475.81, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NN1CCCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: REFKOFQJNBBJBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.86, ALogP 6.51, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: ADAVAHIZKNKQSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 488.85, ALogP 7.05, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: FIVQYIXYOHOMEF-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei DHFR
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.44, ALogP 1.61, HBA 8, HBD 5, PSA 194.66, QED 0.31
Compound (SMILES): Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: LICPJBQGYLPBOC-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CCC1(c2cccc(Cl)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: KOADPFCSOUEJBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.81, ALogP 5.01, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCC1(c2cccc(I)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YUEDDVRGRFFUOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.26, ALogP 4.96, HBA 3, HBD 0, PSA 31.23, QED 0.54
Compound (SMILES): CCOc1cccc(C2(CC)Oc3ccccc3-n3cccc3C2=O)c1
InChIKey: RBEKIGIBHFBJFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.41, ALogP 4.76, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): CCC1(c2cccc(N)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VRVHEQNWLBEUTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.94, HBA 4, HBD 1, PSA 57.25, QED 0.73
Compound (SMILES): CCC1(c2cccc(COc3ccccc3)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: HSVDJKGAHNIJBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): C=C(C)CCOCc1ccc(C2(CC)Oc3ccccc3-n3cccc3C2=O)cc1
InChIKey: DUVFPCXHKKBYNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 5.84, HBA 4, HBD 0, PSA 40.46, QED 0.37
Compound (SMILES): CCC1(c2ccc(COc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VPJVIMRYVJNTLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): CCC1(c2ccc(CNc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: JNJMKXNEZVZYHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 5.97, HBA 4, HBD 1, PSA 43.26, QED 0.44
Compound (SMILES): CCC1(c2ccc(COc3ccccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: BFPHQLQGXWTHSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CCC1(c2ccc(COc3ccccc3C(C)=O)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XBKNQCODYLEAAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 451.52, ALogP 6.14, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CCC1(c2ccc(CNc3cccc(F)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IBPBIJYTXQTRFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 6.11, HBA 4, HBD 1, PSA 43.26, QED 0.42
Compound (SMILES): CCC1(c2ccc(COc3cccnc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: FLQQONTUUBUFGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 5.33, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCC1(c2ccc(Cn3ccsc3=N)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NZHCULGQZLNYML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 4.75, HBA 6, HBD 1, PSA 60.01, QED 0.52
Compound (SMILES): CCC1(c2ccc(CCc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YCAYBIHPNVWLEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 6.14, HBA 3, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): CCC1(c2cccc(Cl)c2)Cc2ccccc2-n2cccc2C1=O
InChIKey: BBHRXLPMHTVRTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.83, ALogP 5.22, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: LLAPFSUYQVWFDD-NSHDSACASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.47, ALogP 1.63, HBA 8, HBD 6, PSA 197.31, QED 0.3
Compound (SMILES): COc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: JLAFLFSIZKEYGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes in presence of GTP
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 493.01, ALogP 5.64, HBA 7, HBD 1, PSA 78.27, QED 0.23
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIKey: IAZBIUQSFXFAEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine cerebral cortical membranes in presence of GTP
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 464.95, ALogP 4.86, HBA 7, HBD 1, PSA 78.27, QED 0.28
Compound (SMILES): C=CC(=O)/C=C/c1ccccc1Cl
InChIKey: DIYSCNLXRVKMMK-BQYQJAHWSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase after 5 mins pre-incubation with NADPH in presence of 500 uM GSSG substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 192.65, ALogP 3.11, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4Cl)cnc3c12
InChIKey: GFRITIGCXFXWSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.28, ALogP 4.37, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cn1
InChIKey: LALUZJQFRGXURK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 353.41, ALogP 2.46, HBA 8, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccccc1
InChIKey: MKRBAPNEJMFMHU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 187.2, ALogP 1.11, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5cn[nH]c5c4)cnc3c12
InChIKey: XQYCBNLGAYCTLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.42, ALogP 2.94, HBA 7, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): CCc1ccccc1-n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: UTRYCWQCSOJNAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCc1cccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c1
InChIKey: IIRGOGGQTCHRKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(Cc4ccccc4)cnc3c12
InChIKey: AVJJIBOWEKYOER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.42, ALogP 3.12, HBA 6, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4)cnc3c12
InChIKey: ADOZDJQXPOGXEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.39, ALogP 3.06, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: BDERYSXUUIVLID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 364.47, ALogP 4.01, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CC(C)c1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: YPUQYQDIGYVJSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.47, ALogP 4.18, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(C)(C)C)cc4)cnc3c12
InChIKey: JAMWASXNGUMPKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.5, ALogP 4.36, HBA 6, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C5CC5)cc4)cnc3c12
InChIKey: KPZFXWLIJHOOKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.46, ALogP 3.94, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CC4)cnc3c12
InChIKey: JPVQCDSYIVAGIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 2.41, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCC4)cnc3c12
InChIKey: FDZNYNFSJCNPJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.39, ALogP 2.8, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCC4)cnc3c12
InChIKey: MMRMVRSHKXWBQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 314.41, ALogP 3.19, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CC1CCCCC1n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: DJZFVYFKKWLWNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CC1CCCC(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)C1
InChIKey: ZAFIKJPXKKFWNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 481.95 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CC1CCC(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)CC1
InChIKey: YYVZSQMPPRXPRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12
InChIKey: WOADNNTWYZOWNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 342.47, ALogP 3.97, HBA 6, HBD 0, PSA 51.02, QED 0.66
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCCCC4)cnc3c12
InChIKey: FVEOBLKOMQNQJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 356.5, ALogP 4.36, HBA 6, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C45CC6CC(CC(C6)C4)C5)cnc3c12
InChIKey: AKQCXZGTHURUGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 76.03 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.52, ALogP 4, HBA 6, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): CCC(CC)n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: FRCKBMVHIZYZOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 334.97 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.43, ALogP 3.43, HBA 6, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(CC4CCCCC4)cnc3c12
InChIKey: LVNUFYJVKSJAJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.47, ALogP 3.65, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: TUKBLRJBXIQJPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.42, ALogP 3.37, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CCc1ccc(-n2c(C)nc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: GRTPVLUWVUWRRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 43.95 nM (pChEMBL 7.360000133514404)
Descriptors: MW 364.47, ALogP 3.93, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4O)cnc3c12
InChIKey: NDRXDYBNXCRHJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.39, ALogP 2.77, HBA 7, HBD 1, PSA 71.25, QED 0.61
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: BHOLPZFHFOLKCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.38, ALogP 3.2, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: PCDABTQQAJSLPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 356.84, ALogP 3.71, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: LDFBJCFKLBQRJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.29, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1
InChIKey: PEEHTFAAVSWFBL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 97.07, ALogP -0.8, HBA 2, HBD 1, PSA 46.17, QED 0.4
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12
InChIKey: BHDZUAZIRRYQON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 390.39, ALogP 4.08, HBA 6, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c(C)c1
InChIKey: OIFRIFPZTMMMSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 350.45, ALogP 3.68, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): Cc1ccc(O)c(N)c1
InChIKey: ZMXYNJXDULEQCK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(O)cc1
InChIKey: DIRCLGLKRZLKHG-UHFFFAOYSA-N
Target: AGAP002992-PA (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q5TU56
Assay: Inhibition of Anopheles gambiae carbonic anhydrase pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.19, ALogP 0.04, HBA 3, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CC)c43)c2=O)cc1
InChIKey: IPMMMSQQYJZTAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 364.47, ALogP 4.01, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCOC)c43)c2=O)cc1
InChIKey: ITQCYVNOJRCWRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.5, ALogP 3.64, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N5CCC5)c43)c2=O)cc1
InChIKey: FDIVPHCBJYDOLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 362.46, ALogP 3.77, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIKey: KZZRMKCDXGJHJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.46, ALogP 4.13, HBA 6, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NCC#N)c43)c2=O)cc1
InChIKey: MYPJFABQXKXTLU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 361.43, ALogP 3.49, HBA 7, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NCC(F)(F)F)c43)c2=O)cc1
InChIKey: HVNDCFLLFFZJIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 99.08 nM (pChEMBL 7)
Descriptors: MW 404.42, ALogP 4.53, HBA 6, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NC)c43)c2=O)cc1
InChIKey: VQAOBNKKATVAHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.42, ALogP 3.6, HBA 6, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc([N+](C)(C)[O-])c43)c2=O)cc1
InChIKey: FJYPFLTUEXXIGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.45, ALogP 3.62, HBA 6, HBD 0, PSA 70.84, QED 0.41
Compound (SMILES): Oc1ccc(Oc2ccccc2)cc1
InChIKey: ZSBDGXGICLIJGD-UHFFFAOYSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to BAX (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 186.21, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): CN(C)c1cccc(O)c1
InChIKey: MESJRHHDBDCQTH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 137.18, ALogP 1.46, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChIKey: FCGKUUOTWLWJHE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.33, ALogP 3.9, HBA 3, HBD 1, PSA 63.37, QED 0.61
Compound (SMILES): CCc1ccc(-n2c(CC)nc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: GTWDLILEKFSCOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.5, ALogP 4.19, HBA 6, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CCCCc1nc2c(sc3nccc(N(C)C)c32)c(=O)n1-c1ccc(CC)cc1
InChIKey: VYUFFNORDHWOJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 100.93 nM (pChEMBL 7)
Descriptors: MW 406.56, ALogP 4.97, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): N=C(N)NN
InChIKey: HAMNKKUPIHEESI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: JPKSISIJPSXDLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of Flt4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1
InChIKey: ZEIWUNUWVFDQSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells assessed as effect on ionic current by patch clamp assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 494.62, ALogP 4.41, HBA 5, HBD 1, PSA 61.46, QED 0.37