lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MDMAWBZLIVIGDM-NJGYJDJMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 903.1, ALogP 1.64, HBA 9, HBD 10, PSA 299.51, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: AVRCBPPRBIHPJB-ZWECOIPSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 904.08, ALogP 2.24, HBA 9, HBD 10, PSA 293.72, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HTCGERLICUQAHJ-OCQQJKEXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 918.11, ALogP 2.63, HBA 9, HBD 10, PSA 293.72, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(N)=O
InChIKey: JAWPFCXDIHXCLS-QBZZQPRGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1002.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(N)=O
InChIKey: MTYDDMBFZLAIDF-ROBDFGABSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1130.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ZFHRJDUVXWCDTD-BSRNNTBISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 3041.43
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: AFKDNXVZFDQAAI-YFNZKPSRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1915.28
Compound (SMILES): CC(=O)NC(CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: NQSLLNQYGXVWBI-GSARXFETSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1873.2
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: QYYFVWSLIUZHPO-FFKPJCKOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 2872.43
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: XSDMPBPTRIHLAB-RFXHCICKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2914.51
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: QIXJWOHDYOZJQE-JKEDSJIGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2886.46
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: CIWUKKQOWZYTKU-YUQUQSSBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 2928.54
Compound (SMILES): CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: NAITVKNZDVDBSV-DFJVIGTOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 2857.41
Compound (SMILES): CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: KDBNIHDNBCRMOL-CAPRCHIVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2985.59
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC(COCCP(=O)(O)O)OCCP(=O)(O)O
InChIKey: FHJNOAILUXTFBF-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.26, ALogP -1.12, HBA 8, HBD 5, PSA 197.09, QED 0.22
Compound (SMILES): O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1
InChIKey: QJUIUFGOTBRHKP-LQJZCPKCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 947, ALogP 1.55, HBA 13, HBD 12, PSA 370.07, QED 0.04
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC(Cl)c1ccccc1
InChIKey: VMTZCKPMAFGPEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of recombinant full length N-terminal His6 tagged human FYN expressed in baculovirus infected sf21 cells using KVEKIGEGTYGVVYK as substrate in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.27, ALogP 4.71, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)ccc2nn1C
InChIKey: ILAODGHSGTUINL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.85, ALogP 4.27, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(F)cc4)cc3=O)ccc2nn1C1CC1
InChIKey: WFEMDTGQEARDBR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 389.43, ALogP 4.55, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)ccc2nn1C1CC1
InChIKey: FAALBEAEXAFDGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.47, ALogP 5.49, HBA 6, HBD 0, PSA 49.05, QED 0.41
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1
InChIKey: DVRUQNLSZFAFOD-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 360.41, ALogP 4.14, HBA 4, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CCC1Oc2cnccc2-c2ccc(C(=O)N[C@H](C)c3cccc(OC)c3)cc21
InChIKey: TUQZDIZIVRTIGP-JGHKVMFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 388.47, ALogP 5.09, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(Cl)ccc3[nH]2)C1=O
InChIKey: ZTCZDQPROVYAKT-SGANQWHYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 463.9, ALogP 5.53, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(C(F)(F)F)ccc3[nH]2)C1=O
InChIKey: SAHIAXKCYNHCNR-SGANQWHYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 497.45, ALogP 5.9, HBA 4, HBD 1, PSA 75.29, QED 0.35
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(NS(C)(=O)=O)ccc3[nH]2)C1=O
InChIKey: DOOQQDHMKLPEPW-AKJBCIBTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.56, ALogP 4.25, HBA 6, HBD 2, PSA 121.46, QED 0.37
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cc[nH]n4)ccc3[nH]2)C1=O
InChIKey: GUBRAVHQGKLPME-JYRCXFKTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.51, ALogP 5.27, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): Cc1nocc1-c1ccc2[nH]c([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)nc2c1
InChIKey: XSOMCGRRWBDXDY-LDLUVENISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 510.53, ALogP 5.84, HBA 6, HBD 1, PSA 101.32, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(N4CCOCC4)ccc3[nH]2)C1=O
InChIKey: IRAXFIAWXJVVGU-SONOPUAISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 514.56, ALogP 4.72, HBA 6, HBD 1, PSA 87.76, QED 0.4
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cccnc4)ccc3[nH]2)C1=O
InChIKey: QZHFQEFAPKPMGA-HZAQMHFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 506.54, ALogP 5.94, HBA 5, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(NS(C)(=O)=O)cccc3[nH]2)C1=O
InChIKey: KUPHFXYMPCLWSV-AKJBCIBTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 522.56, ALogP 4.25, HBA 6, HBD 2, PSA 121.46, QED 0.37
Compound (SMILES): c1cc2c(cn1)C1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)CCN1CCCC21
InChIKey: ASKWYHRLONQFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: XCMUNUSWRUCQQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.49, ALogP 5.19, HBA 3, HBD 1, PSA 28.16, QED 0.62
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1
InChIKey: VBJYNYMKFQGJCH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.83, HBA 9, HBD 2, PSA 145.08, QED 0.47
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NNC(=O)c1ccccc1O
InChIKey: KDRWZVFXWWPQDY-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: Binding affinity to recombinant His-tagged human SUMO1 expressed in Escherichia coli BL21 (DE3) measured over 120 secs by SPR analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.29, ALogP 1.83, HBA 5, HBD 4, PSA 124.6, QED 0.54
Compound (SMILES): COCC(C)n1c(NCc2ccccn2)nc2ccccc2c1=O
InChIKey: QMFPCJIPYYQSIN-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: Binding affinity to recombinant His-tagged human SUMO1 expressed in Escherichia coli BL21 (DE3) measured over 120 secs by SPR analysis
Measurement: Kd = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.38, ALogP 2.61, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): C=CCNc1nc(NCc2ccccn2)nc2ccccc12
InChIKey: FVWAYKWPPZRXLK-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: Binding affinity to recombinant His-tagged human SUMO1 expressed in Escherichia coli BL21 (DE3) measured over 120 secs by SPR analysis
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 291.36, ALogP 3.23, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1
InChIKey: KJSGTWFWVTYPFZ-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 460.51, ALogP 2.41, HBA 9, HBD 2, PSA 132.64, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(CO)C3)nc1
InChIKey: CCFYJFIRLYYRLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 491.52, ALogP 4.11, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cnc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(CO)O3)cn1
InChIKey: IYTLOIOQUUJLCQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.47, ALogP 1.64, HBA 9, HBD 2, PSA 131.7, QED 0.58
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)nc3)c3c(c2)OC(C)(CO)C3)cn1
InChIKey: PTZFDHDBIJFBGR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.49, ALogP 2.61, HBA 8, HBD 2, PSA 126.77, QED 0.57
Compound (SMILES): CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(=O)Nc3ccn(C)n3)cc2n1
InChIKey: MNUXXTQWNAZGOT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.47, ALogP 3.21, HBA 8, HBD 1, PSA 107.17, QED 0.47
Compound (SMILES): CC(C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cc[nH]n2)c1
InChIKey: DFALYQZOEMVVFG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.45, ALogP 2.88, HBA 7, HBD 2, PSA 122.33, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2F)C(=O)N1
InChIKey: ARPMOQQOTWEYPJ-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 735.79, ALogP 0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N1
InChIKey: RJZXRAGFTZLOMH-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 767.81, ALogP 0.88, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIKey: GCHJSPHMXAERLA-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 745.85, ALogP 0.62, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2F)NC1=O
InChIKey: KHTWCFUYZMYKIU-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 763.84, ALogP 0.76, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC1=O
InChIKey: KSHPZZJWHIWTSE-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 795.86, ALogP 1.5, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LNAXFXDAZYIVOU-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 745.85, ALogP 0.62, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JMEAERPFLWHOHL-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 763.84, ALogP 0.76, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IPDATJKZKSJYTA-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 795.86, ALogP 1.5, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)CC1
InChIKey: NBMJTOOHXJGJNZ-RJOTYRNVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis at 37 degC by spectrophotometry
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 663.53, ALogP 2.94, HBA 10, HBD 4, PSA 178.02, QED 0.18
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: XZFBQMFLEPCQCW-JKSUJKDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.47, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: XTAFGJNJWKVLFD-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 2.36, HBA 5, HBD 1, PSA 77.04, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2ccccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: BKDQILJETGHUPY-KSSFIOAISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.41, ALogP 2.69, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2cc(F)c(F)cc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: ZLZAMBGZDXFNOU-SGTLLEGYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.39, ALogP 2.97, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccccc21
InChIKey: XXSRKEYKCVAYLV-KXBFYZLASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 2.72, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccc(F)cc21
InChIKey: GWDULQIZASXREQ-KXBFYZLASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.43, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): C#CCNC(=O)Cc1c[nH]c2ccc(OC)cc12
InChIKey: WTNNMLDACNCSLE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 242.28, ALogP 1.47, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): C#CCNC(=O)CCc1c[nH]c2ccc(OC)cc12
InChIKey: LVHAYRSOCMMKEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 256.3, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): C=CCNC(=O)Cc1c[nH]c2ccc(OC)cc12
InChIKey: BRKWQBQNZRMYKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 244.29, ALogP 2.02, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): C=CCNC(=O)CCc1c[nH]c2ccc(OC)cc12
InChIKey: JXBBKUQHMIWSST-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 258.32, ALogP 2.41, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(Cc3ncc(C)o3)c2c1
InChIKey: IMPJQMQNCUKICE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 242.28, ALogP 3.06, HBA 3, HBD 1, PSA 51.05, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3ncc(C)o3)c2c1
InChIKey: ASCRDPDMLVIBCT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 256.3, ALogP 3.26, HBA 3, HBD 1, PSA 51.05, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(Cc3nc(C)no3)c2c1
InChIKey: GMAGWXCHEKSNFJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 243.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3nc(C)no3)c2c1
InChIKey: PDRDTJNNGYRHOQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.94, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(C)o3)c2c1
InChIKey: JKHSLYJLXZHECY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 243.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3nnc(C)o3)c2c1
InChIKey: ZGFUHVGCOVQFNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 257.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.94, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCc3nnco3)c2c1
InChIKey: CCWOIVFWOGTGCZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 243.27, ALogP 2.34, HBA 4, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=O)o3)c2c1
InChIKey: DGTHCJFNSOZKMO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.24, ALogP 1.44, HBA 4, HBD 2, PSA 83.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=O)o3)c2c1
InChIKey: RRCYFTXMWOJGMP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 259.26, ALogP 1.64, HBA 4, HBD 2, PSA 83.91, QED 0.75
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=S)o3)c2c1
InChIKey: JOHVHDJOJYWOJP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.31, ALogP 2.81, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=S)o3)c2c1
InChIKey: PVESIZVQVYYRLJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.33, ALogP 3.01, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=O)n3C)c2c1
InChIKey: JNDDZHSVVIYAPH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 258.28, ALogP 1.19, HBA 4, HBD 2, PSA 75.7, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=O)n3C)c2c1
InChIKey: ULQXCEHZVVZEFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 1.38, HBA 4, HBD 2, PSA 75.7, QED 0.75
Compound (SMILES): CCn1c(Cc2c[nH]c3ccc(OC)cc23)n[nH]c1=S
InChIKey: CDVYKIKHQZXGIL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.38, ALogP 3.04, HBA 4, HBD 2, PSA 58.63, QED 0.73
Compound (SMILES): CCn1c(CCc2c[nH]c3ccc(OC)cc23)n[nH]c1=S
InChIKey: DMYOGSLQJSGABR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.4, ALogP 3.24, HBA 4, HBD 2, PSA 58.63, QED 0.71
Compound (SMILES): CCNc1nnc(Cc2c[nH]c3ccc(OC)cc23)s1
InChIKey: DIDVMNKRIDUMKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 288.38, ALogP 3.05, HBA 5, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): CC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)CC1
InChIKey: LWFNQPZJAHBCBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 348.45, ALogP 4.21, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc(Nc4cc(C5CC5)[nH]n4)c4sccc4n3)C[C@@H]12
InChIKey: QXQGBBYXXQZSKI-MSRIBSCDSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.46, ALogP 2.43, HBA 7, HBD 3, PSA 95.75, QED 0.67
Compound (SMILES): NC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)CC1
InChIKey: DNTNKJATBLJMII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.47, ALogP 2.96, HBA 7, HBD 3, PSA 95.75, QED 0.67
Compound (SMILES): NC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3occc3n2)CC1
InChIKey: DPFLIZFLRMGXAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 339.4, ALogP 2.49, HBA 7, HBD 3, PSA 108.89, QED 0.67
Compound (SMILES): NC1CCN(c2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: GDXPJJSKIKGEOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 299.38, ALogP 1.75, HBA 6, HBD 3, PSA 95.75, QED 0.8
Compound (SMILES): NC1CCN(c2cccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: FHIUVWSTDWOTLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 298.39, ALogP 2.35, HBA 5, HBD 3, PSA 82.86, QED 0.81
Compound (SMILES): NC1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)ccn2)CC1
InChIKey: UTYDGMDBIPWGOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 298.39, ALogP 2.35, HBA 5, HBD 3, PSA 82.86, QED 0.81
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCC2CCNCC2)n1
InChIKey: CKGISEYYRLOYIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 313.41, ALogP 2.23, HBA 6, HBD 4, PSA 90.55, QED 0.65
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: AONLJIQJHRPQBZ-HAQNSBGRSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.41, ALogP 2.5, HBA 6, HBD 4, PSA 104.54, QED 0.68
Compound (SMILES): N[C@H]1CC[C@H](CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: TUBDCTXNBUJRCI-AULYBMBSSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 327.44, ALogP 2.75, HBA 6, HBD 4, PSA 104.54, QED 0.65
Compound (SMILES): N[C@H]1CC[C@@H](CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: TUBDCTXNBUJRCI-BJHJDKERSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.44, ALogP 2.75, HBA 6, HBD 4, PSA 104.54, QED 0.65
Compound (SMILES): Nc1ccc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cn1
InChIKey: LBCUDZVMIGSKCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 322.38, ALogP 2.41, HBA 7, HBD 4, PSA 117.43, QED 0.55
Compound (SMILES): CNc1ccc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cn1
InChIKey: XCEVZNDXUCATCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.4, ALogP 2.87, HBA 7, HBD 4, PSA 103.44, QED 0.53