lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)ccn2)c2ccccc23)cc1
InChIKey: LFFCKQUVNSOFQR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house. The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 474.91, ALogP 6.24, HBA 4, HBD 0, PSA 34.59, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AKAKGASYSHTKEO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 551.45, ALogP 5.74, HBA 5, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: IWYDXTFMQZKWDQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: JFAAIPMIDGMKNH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: RCNPFBDHHONVRW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: YYOSPYIXDNDOEH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: UVPLLAVUYALVGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 615.03, ALogP 6.12, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2C)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: QTTQVVPQPYFLLC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.48, ALogP 6.05, HBA 5, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MOJPFLPUPQZUFD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 585.89, ALogP 6.4, HBA 5, HBD 3, PSA 121.8, QED 0.22
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: FQUHAMWNANFROK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.44, ALogP 5.88, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KRRFOAWRAATFFZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 587.43, ALogP 6.02, HBA 5, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: NAKQTJSHKSEEQR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 569.85, ALogP 5.76, HBA 5, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: YGOCLTXYZSTXHU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 583.88, ALogP 6.15, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: BVORWLMAZDPJPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 585.89, ALogP 6.4, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: KBLSMGVSEBPDRB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 613.01, ALogP 5.87, HBA 6, HBD 3, PSA 131.03, QED 0.26
Compound (SMILES): O=C(O)Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1F
InChIKey: UCKWRRLSRUPSII-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 618.96, ALogP 6.14, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): O=C(O)Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F
InChIKey: VUCPPLVKXKRPGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 634.96, ALogP 6.02, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F
InChIKey: KDAJEVLUTHBUOM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 651.42, ALogP 6.53, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)c1
InChIKey: MHMBCAVCBHRSAH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 653.43, ALogP 6.78, HBA 6, HBD 3, PSA 131.03, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)COP(=O)(O)O)n2C)cc1
InChIKey: SFFJDCSCTWIGSG-OAQYLSRUSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5R
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.46, ALogP 3.3, HBA 5, HBD 3, PSA 114.78, QED 0.38
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3Cc3ccccc3)n(C)c2=O)c1
InChIKey: YSWYESAJMAXMOW-NRFANRHFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 526.6, ALogP 2.24, HBA 10, HBD 1, PSA 128.28, QED 0.37
Compound (SMILES): Cn1c(=O)n(Cc2nccc3ccccc23)c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1
InChIKey: UBKXEHHBQTWHJR-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.61, ALogP 2.95, HBA 9, HBD 1, PSA 114.87, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(c(C#N)c(N3CCC[C@H](N)C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: MYVRYELIXRBEEQ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.46, ALogP 0.89, HBA 8, HBD 1, PSA 101.98, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3CC=C(C)C)n(C)c2=O)c1
InChIKey: KRMBZIKXHYHITN-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.59, ALogP 2.16, HBA 10, HBD 1, PSA 128.28, QED 0.39
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: HGHVKBWSAOTJGC-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.6, ALogP 2.86, HBA 9, HBD 1, PSA 114.87, QED 0.42
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: BJBOAPYAMPEKGS-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.62, ALogP 2.57, HBA 10, HBD 1, PSA 127.76, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1cnc3ccccc3n1)c(=O)n2C
InChIKey: KOTAQXKIRQIPRZ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.59, ALogP 2.26, HBA 10, HBD 1, PSA 127.76, QED 0.42
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1ncccc1C#N)c(=O)n2C
InChIKey: LDQKRHYWUXCKBV-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.55, ALogP 1.58, HBA 10, HBD 1, PSA 138.66, QED 0.56
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCCNCC4)n3CC=C(C)C)n(C)c2=O)c1
InChIKey: UHCGBYNFQULPRR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.59, ALogP 2.03, HBA 10, HBD 1, PSA 114.29, QED 0.39
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: TYCXZEWCOHIARO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.6, ALogP 2.74, HBA 9, HBD 1, PSA 100.88, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: BDGAXEZYOOOOBQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.62, ALogP 2.44, HBA 10, HBD 1, PSA 113.77, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1cn3ccccc3n1)c(=O)n2C
InChIKey: JQSFOIUVRSFMQS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.58, ALogP 1.84, HBA 10, HBD 1, PSA 105.29, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C
InChIKey: KTVXOJMKMNUCCO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.61, ALogP 2.61, HBA 10, HBD 1, PSA 124.67, QED 0.4
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C
InChIKey: PARCWEQRCVIVGZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 522.61, ALogP 2.61, HBA 10, HBD 1, PSA 124.67, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: NQNTUCLHZLYJJD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 1.79, HBA 9, HBD 1, PSA 100.88, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: LKZHWTSAWACQKX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 496.58, ALogP 1.5, HBA 10, HBD 1, PSA 113.77, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C
InChIKey: WFBDTIOQYJHWJC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.57, ALogP 1.66, HBA 10, HBD 1, PSA 124.67, QED 0.42
Compound (SMILES): CN1CC2(OCCO2)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: ATWLMIAHRVJNFI-GOEBONIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 289.38, ALogP 2.26, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: YKSPNNYIWLFVCY-JQYIIUTOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2 assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 503.57, ALogP 3.76, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2-mediated Erk phosphorylation
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOSMEMHKXNNIGG-SSEXGKCCSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.83, ALogP 4.07, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): Cc1cc2nn(-c3ccccc3)c(C)c2c(=O)o1
InChIKey: NWAMTIIDHNPAPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.6, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: OZAALIWIRMBCOR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.39, ALogP 3.13, HBA 7, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CCNCC4)nc32)c1
InChIKey: KRZFOHDWKJHXLR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.36, ALogP 2.88, HBA 7, HBD 2, PSA 76.89, QED 0.73
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CC5(CCNCC5)C4)nc32)c1
InChIKey: NRHBVVQSMCFGOS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.42, ALogP 3.66, HBA 7, HBD 2, PSA 76.89, QED 0.67
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC5(CCNCC5)C4)nc32)c1
InChIKey: GUNWLRDFSJIUEI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.45, ALogP 3.91, HBA 7, HBD 2, PSA 76.89, QED 0.64
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: YOXRHHNVUJXJFA-AULYBMBSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.37, ALogP 3.43, HBA 7, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): O[C@H]1CC[C@@H](Nc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: YOXRHHNVUJXJFA-BJHJDKERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.37, ALogP 3.43, HBA 7, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): CN(C)c1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: NFMGQYVXXDIVFX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.46, ALogP 2.29, HBA 7, HBD 2, PSA 70.9, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-n2nnc3ccc(NCC4CC5(CCNCC5)C4)nc32)c1
InChIKey: XSOGQUXEVBPTQF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.45, ALogP 4.03, HBA 6, HBD 2, PSA 67.66, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(-n2nnc3ccc(NC4CC5(CCNCC5)C4)nc32)c1
InChIKey: UWWMNBSTTVYINO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 402.42, ALogP 3.78, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.O=S(=O)(O)O
InChIKey: SWWUERNOFRFXQM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(N(C)C)c1
InChIKey: OBDXCRBDQSNJEP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 381.48, ALogP 2.3, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3cc(Cl)c(NCC4CCNCC4)nc32)c1
InChIKey: WNTHOTLXPLDFPC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.83, ALogP 3.78, HBA 7, HBD 2, PSA 76.89, QED 0.65
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn by IMAP assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: UQMBLWHHTBIECZ-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 456.37, ALogP 5.43, HBA 3, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: UQMBLWHHTBIECZ-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor
Measurement: Ki = 4021 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.37, ALogP 5.43, HBA 3, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): CCc1ccc(B(O)O)cc1
InChIKey: RZCPLOMUUCFPQA-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 149.99
Compound (SMILES): CCCc1ccc(B(O)O)cc1
InChIKey: WLCGYIWOKVWFLB-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 164.01
Compound (SMILES): CCCCCc1ccc(B(O)O)cc1
InChIKey: UZRMPSOGFATLJE-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 192.07
Compound (SMILES): CCCCCCCc1ccc(B(O)O)cc1
InChIKey: RFBUNLZEBLXJKX-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.12
Compound (SMILES): CCCCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: CGMZNRHLKZJXFR-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 276.23
Compound (SMILES): CCCCCc1cccc(B(O)O)c1
InChIKey: IKZXAADJSGXDTL-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 192.07
Compound (SMILES): CCCCCCCCCc1cccc(B(O)O)c1
InChIKey: YJJWBOZHKFUSLO-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 248.17
Compound (SMILES): CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: WQUCCSKISHNGKO-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.16
Compound (SMILES): CCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: YYAOSGNPSXDVEF-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 274.21
Compound (SMILES): CCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: UBPUCMMVBXVCCT-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 302.27
Compound (SMILES): CCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: CGTVDWIISBXJEB-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.32
Compound (SMILES): CCCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: FCFRRIGVRPSQAC-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.38
Compound (SMILES): CCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIKey: ANOKHFHSDKTWHA-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 274.21
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C
InChIKey: REDKQKNJWVIPIO-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.18
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccc(F)cc3)cc2)OC1(C)C
InChIKey: POVBPKOMIATIEH-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 298.17
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccco3)cc2)OC1(C)C
InChIKey: PUCSCLCOEROOCP-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 270.14
Compound (SMILES): CC1(C)OB(c2ccc(-c3cccs3)cc2)OC1(C)C
InChIKey: NPXXIOJSOCXPHL-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.2
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccoc3)cc2)OC1(C)C
InChIKey: JKWSIPOLMPWROK-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.14
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccsc3)cc2)OC1(C)C
InChIKey: XKGSZASBTMAIMT-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 286.2
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccc4ccccc4c3)cc2)OC1(C)C
InChIKey: ZSLFLUWKJNMNEH-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.24
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Competitive inhibition of PIM3 in presence of ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)cc3)cc21
InChIKey: BKOMQTOAFLZQBE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)cc3)ccc21
InChIKey: HLYDCJKHIOYAQB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)cc21
InChIKey: KWNXTVNWYDGVFG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: YAPDHLTUASRZFG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)ccc21
InChIKey: RYCYVWBHORYZIQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cccc(F)c3)cc21
InChIKey: OZOYOUYRWGCHFM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cccc(F)c3)ccc21
InChIKey: YXSIPEAYDUZZTL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cccc(F)c3)C(=O)C(=O)O)cc21
InChIKey: HAMWFRTUTGKTBD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: SAVUGAHTVNEDQX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cccc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: DQCJRHMCCRKYTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)c(F)c3)cc21
InChIKey: USWVKEQZSLKHTA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)c(F)c3)ccc21
InChIKey: SZWPVMQKXNYKOT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)cc21
InChIKey: PJEAVYVLAUECEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: QLNHOCKNFPMCPS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)ccc21
InChIKey: CEXWPOUPGDRFOT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc6ccccc6cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ONUNEGDGDVVGMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 3.72, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc([N+](=O)[O-])ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UGXUMUCIAPNGRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.51, ALogP 2.47, HBA 11, HBD 2, PSA 171.55, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VMGLDEBIBHDXQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 462.51, ALogP 2.56, HBA 9, HBD 2, PSA 128.41, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ROBJWIQRQGBAFC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.5, ALogP 2.7, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: CFBQPTSLYXMALX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.96, ALogP 3.22, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: BYJMNXISKBEGMP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.54, ALogP 2.57, HBA 10, HBD 2, PSA 137.64, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: DOKHKQAPSVBYBJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 541.41, ALogP 3.32, HBA 9, HBD 2, PSA 128.41, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VTNFCZODLYWAOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.51, ALogP 3.58, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: XLZPLKDYAYMHNY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)OCC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RGFBJSPEJIIMNV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.58, ALogP 2.74, HBA 11, HBD 2, PSA 154.71, QED 0.26
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)O)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ZACICKPVHVNXJX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 506.52, ALogP 2.26, HBA 10, HBD 3, PSA 165.71, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C)cccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RHKYMFDJXMOSJT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: WKXKCXMIZAUYBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 564.96, ALogP 4.23, HBA 9, HBD 2, PSA 128.41, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RSOSRONOSYJDHN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 598.51, ALogP 4.6, HBA 9, HBD 2, PSA 128.41, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RIEYPMKWQZWMSS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 514.95, ALogP 3.35, HBA 9, HBD 2, PSA 128.41, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)c(C)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UHQMCVOXCIEAFP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.57, ALogP 3.18, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc(=O)c5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: MKTURYJRZQGYAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 490.52, ALogP 1.92, HBA 10, HBD 2, PSA 145.48, QED 0.34