lovingscience/chembl-v37-raw-activities huggingface dataset:
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 0.5% bovine serum albumin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 0.5% bovine serum albumin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.44, ALogP 5.88, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2C#N)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: STADHDDPEVIIQA-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 0.5% bovine serum albumin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 576.46, ALogP 5.62, HBA 6, HBD 3, PSA 145.59, 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 0.5% bovine serum albumin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 0.5% bovine serum albumin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 0.5% bovine serum albumin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 0.5% bovine serum albumin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 0.5% bovine serum albumin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 0.5% bovine serum albumin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 0.5% bovine serum albumin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 0.5% bovine serum albumin
Measurement: IC50 = 10 nM (pChEMBL 8)
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 0.5% bovine serum albumin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 0.5% bovine serum albumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.55, ALogP 1.58, HBA 10, HBD 1, PSA 138.66, QED 0.56
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(CC(=O)c1cccc(OC)c1)c(=O)n2C
InChIKey: BGXXKJRUEAILQH-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.55, ALogP 1.22, HBA 10, HBD 1, PSA 128.28, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: QDWVYWLIOJQOLX-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.56, ALogP 1.92, HBA 9, HBD 1, PSA 114.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: ZGNHGOQLJZXXLI-GOSISDBHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.58, ALogP 1.62, HBA 10, HBD 1, PSA 127.76, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: ZGNHGOQLJZXXLI-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.58, ALogP 1.62, HBA 10, HBD 1, PSA 127.76, QED 0.43
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: 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 2.44, 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 1.66, HBA 10, HBD 1, PSA 124.67, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: AOVJSWHKUGNIDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 217.22, ALogP 2.06, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: KBKYZXCTHJUCOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.43, ALogP 3.68, HBA 6, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: FKCGAOJXLFANNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 335.43, ALogP 3.97, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(F)cc4)ccc3c12
InChIKey: SRXXXPYJRYRCQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 339.4, ALogP 3.81, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)ccc3c12
InChIKey: FONMLWMEVQYZKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 355.85, ALogP 4.32, HBA 5, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIKey: VIUGJJRYNQLKGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 400.3, ALogP 4.43, HBA 5, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C#N)cc4)ccc3c12
InChIKey: WBLHDHRHPGKKCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 346.42, ALogP 3.54, HBA 6, HBD 0, PSA 61.92, QED 0.56
Compound (SMILES): CCc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: QQYIWENGMXJJRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 349.46, ALogP 4.23, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCC4)ccc3c12
InChIKey: JDKLUVRUHNLSBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.45, ALogP 4.18, HBA 5, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1F
InChIKey: BTRIKFDDZHPFMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.42, ALogP 3.81, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)c(F)c1
InChIKey: UMDKBGDQXHBTGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.42, ALogP 3.81, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5scnc5c4)ccc3c12
InChIKey: HJEWYPNNQPXFJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.48, ALogP 4.28, HBA 7, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5ncsc5c4)ccc3c12
InChIKey: NSKUPODOMPQJHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat metabotropic glutamate receptor 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.48, ALogP 4.28, HBA 7, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CN1C[C@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: JUULCRSXGVEZAD-AEGPPILISA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CN1C[C@@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: JUULCRSXGVEZAD-NWANDNLSSA-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)C[C@@H]3O)c1
InChIKey: RYGOAYGVHBVXQE-ILWGZMRPSA-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 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)C[C@H]3O)c1
InChIKey: RYGOAYGVHBVXQE-KSEOMHKRSA-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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): CN1C2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1CO
InChIKey: JFXPALLSUMQWGK-ZRNAQANOSA-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 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): CN1CC2(OCCO2)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: ATWLMIAHRVJNFI-GOEBONIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from human delta opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki > 7800 nM (pChEMBL 5.107999801635742)
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), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.57, ALogP 3.76, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccccn3)CC2)C1
InChIKey: DEVTYEWCSUXPPX-YOSAUDMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cccnc3)CC2)C1
InChIKey: KUWNDUYYSZHFCP-PQNGQFLHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccncc3)CC2)C1
InChIKey: HCWVPYIWVWLGPP-PQNGQFLHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ncccn3)CC2)C1
InChIKey: SAOZWMYDEMCMDX-DNVFCKCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccncn3)CC2)C1
InChIKey: YAFRFZRHFCETGN-DNVFCKCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cccnn3)CC2)C1
InChIKey: CZBSLXMXLJXEBP-DNVFCKCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccnnc3)CC2)C1
InChIKey: HBTZTMSFUWNTTQ-TXTKFYIRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cnccn3)CC2)C1
InChIKey: VVCJMAZMIRREGR-DNVFCKCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: ANPZZLAVOITWAV-TZBSWOFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 504.55, ALogP 3.16, HBA 5, HBD 3, PSA 94.56, 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCOc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: GBHFJHHZNPQVSF-XLGIIRLISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 534.58, ALogP 3.25, HBA 6, HBD 3, PSA 103.79, QED 0.48
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: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in allo T cells assessed as inhibition of MIP-1beta-induced chemotaxis
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 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): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CC2
InChIKey: DVHSQIPHRVBFFO-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1-mediated triglyceride synthesis in human HT-29 cells using [3H]glycerol as substrate after 6 hrs by beta counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 380.45, ALogP 3.01, HBA 5, HBD 2, PSA 109.41, QED 0.84
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: OZAALIWIRMBCOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
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): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His-tagged intracellular domain of EGFR using biotin-EEEEYFELV as substrate by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]3CC[C@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-PMACEKPBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His-tagged intracellular domain of EGFR using biotin-EEEEYFELV as substrate by HTRF assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
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: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC 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 149.99
Compound (SMILES): CCCc1ccc(B(O)O)cc1
InChIKey: WLCGYIWOKVWFLB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 164.01
Compound (SMILES): CCCCCc1ccc(B(O)O)cc1
InChIKey: UZRMPSOGFATLJE-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 192.07
Compound (SMILES): CCCCCCCc1ccc(B(O)O)cc1
InChIKey: RFBUNLZEBLXJKX-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 220.12
Compound (SMILES): CCCCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: CGMZNRHLKZJXFR-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.23
Compound (SMILES): CCCCCc1cccc(B(O)O)c1
InChIKey: IKZXAADJSGXDTL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 192.07
Compound (SMILES): CCCCCCCCCc1cccc(B(O)O)c1
InChIKey: YJJWBOZHKFUSLO-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.17
Compound (SMILES): CCCCCCCCCc1ccccc1B(O)O
InChIKey: KGZQCZWTIFBRHM-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 248.17
Compound (SMILES): CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: WQUCCSKISHNGKO-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 246.16
Compound (SMILES): CCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: YYAOSGNPSXDVEF-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 274.21
Compound (SMILES): CCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: UBPUCMMVBXVCCT-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.27
Compound (SMILES): CCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: CGTVDWIISBXJEB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.32
Compound (SMILES): CCCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: FCFRRIGVRPSQAC-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.38
Compound (SMILES): CCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIKey: ANOKHFHSDKTWHA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC 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 274.21
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C
InChIKey: REDKQKNJWVIPIO-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.18
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccc(F)cc3)cc2)OC1(C)C
InChIKey: POVBPKOMIATIEH-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.17
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccco3)cc2)OC1(C)C
InChIKey: PUCSCLCOEROOCP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 270.14
Compound (SMILES): CC1(C)OB(c2ccc(-c3cccs3)cc2)OC1(C)C
InChIKey: NPXXIOJSOCXPHL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.2
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccoc3)cc2)OC1(C)C
InChIKey: JKWSIPOLMPWROK-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 270.14
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccsc3)cc2)OC1(C)C
InChIKey: XKGSZASBTMAIMT-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.2
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccc4ccccc4c3)cc2)OC1(C)C
InChIKey: ZSLFLUWKJNMNEH-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.24
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-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): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)cc3)cc21
InChIKey: BKOMQTOAFLZQBE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25