lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cscc12
InChIKey: PKMITZKQGGMYHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3ccsc23)cc1
InChIKey: GAZLCQLGBUPWQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2ccsc12
InChIKey: QUQCDJVOANWCBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2scnc12
InChIKey: HUUCRJKCBZDCKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.85, ALogP 5.03, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3n3cccc23)cc1
InChIKey: ULDSFJCLLURBJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.36, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.53
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: NEJSXCPIDIEJKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: CPFUAFFNZAQNIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.35, ALogP 4.16, HBA 5, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cncc12
InChIKey: DWRQBWXBAGAKJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 345.34, ALogP 3.55, HBA 6, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CC3)c3ccsc3c2c1
InChIKey: QSTDMPARCWMFIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.38, ALogP 3.81, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(N3CCOCC3)c3ccsc3c2c1
InChIKey: KLSMNUWOPFTNED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): c1ccc(CNc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HKOWJFORUXHTHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.44, ALogP 4.85, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cncc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: BHNFVXISRPMSCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(Nc3ccncc3)c3ccsc3c2c1
InChIKey: MOSRYOLZKZQPJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Clc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: QISQRPRJLVQNKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: ZZFSRGVIDIVGQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: JKSFANMDRYVNBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.86, ALogP 5.34, HBA 6, HBD 3, PSA 86.72, QED 0.36
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: BLPVXPWSPTYNPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.85, ALogP 5.77, HBA 5, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1Cl
InChIKey: JXGOFCNAXBWAJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.89, ALogP 5.64, HBA 6, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): Fc1cc(F)cc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: HXRPIJWBXRRJAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: LFARYXBOQBLUCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.86, ALogP 6.53, HBA 6, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): Fc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: FVGBFIJGKRDTEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HSBXTJAEFSRBOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(F)c1
InChIKey: LFCJJXBBLSJUTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1F
InChIKey: NSYYGKLWUGNCHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: YCYQZQOOPFPJAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: HTDBXCBZQPTDQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: PUUIFRIHCXPFEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HBIPPWQOAJGLJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.54, ALogP 4.92, HBA 7, HBD 2, PSA 78.96, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: MPKGZYZIJRTCNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.41, ALogP 6, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): N#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: DCHLKSOMTRDQCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.43, ALogP 4.85, HBA 6, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: CYOIVDLXCFCOCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.44, ALogP 4.96, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: FPGQJZNMSHOCKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.44, ALogP 4.08, HBA 6, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: KLARKHWRPZGSDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.82, ALogP 5.54, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: QBBDBUVPJDYPLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.83, ALogP 4.95, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: IXPYOFCXANNZML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.86, ALogP 5.21, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): Cc1cc2c(Nc3ccccc3F)nc3c(-c4nnc[nH]4)cccc3c2s1
InChIKey: GIFPOJWPSWZZCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.43, ALogP 5.43, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.Cl
InChIKey: BVQKOLIEXQRRKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 529.1, ALogP 4.59, HBA 4, HBD 0, PSA 47.1, QED 0.5
Compound (SMILES): CCNc1ccc2c(n1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)C[C@@H](CC)N2C(=O)OC(C)C
InChIKey: PUXGYMQTLUKCEC-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 614.6, ALogP 6.36, HBA 9, HBD 1, PSA 101.3, QED 0.29
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N3CCCC3)ccc2N1C(=O)OC(C)C
InChIKey: LJGGGMCBIZSCSH-GGAORHGYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 640.63, ALogP 6.52, HBA 9, HBD 0, PSA 92.51, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N3CCOCC3)ccc2N1C(=O)OC(C)C
InChIKey: WFJPNLZYPUFRCJ-GGAORHGYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 656.63, ALogP 5.76, HBA 10, HBD 0, PSA 101.74, QED 0.29
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N3CCNCC3)ccc2N1C(=O)OC(C)C
InChIKey: VQDQNQUTDHQJSA-GGAORHGYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 655.65, ALogP 5.33, HBA 10, HBD 1, PSA 104.54, QED 0.34
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(OC)c(C)cc2N1C(=O)OC(C)C
InChIKey: HPFUFOAMYIZMAH-UXHICEINSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 615.58, ALogP 6.24, HBA 9, HBD 0, PSA 98.5, QED 0.29
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N)c(C)cc2N1C(=O)OC(C)C
InChIKey: DCCPNEHTSAOZQC-MOPGFXCFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 600.57, ALogP 5.81, HBA 9, HBD 1, PSA 115.29, QED 0.35
Compound (SMILES): CCOC(=O)N1c2c(C)cc(C(F)(F)F)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIKey: JAGXYRAQWKREOK-MSOLQXFVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 639.52, ALogP 6.86, HBA 8, HBD 0, PSA 89.27, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: ZXKIBKXDOCBJMP-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 605.97, ALogP 6.58, HBA 8, HBD 0, PSA 89.27, QED 0.29
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIKey: DRQNRTRWLDXTFI-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552, ALogP 5.87, HBA 8, HBD 0, PSA 89.27, QED 0.38
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIKey: ORALJYIWXNDUDG-IRLDBZIGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.57, ALogP 5.09, HBA 9, HBD 0, PSA 113.06, QED 0.42
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIKey: LWBHEAVCBGZUCU-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.55, ALogP 5.35, HBA 8, HBD 0, PSA 89.27, QED 0.39
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(Cl)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIKey: URHFSMKLJVQQMJ-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.45, ALogP 5.5, HBA 8, HBD 0, PSA 89.27, QED 0.43
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(Cc3cncc(C(F)(F)F)c3)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: PKBJRPMLTKVWNU-NOZRDPDXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 697.08, ALogP 7.56, HBA 9, HBD 0, PSA 102.16, QED 0.17
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC
InChIKey: NJVXRQJPWCAMRO-WBVHZDCISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 611.47, ALogP 6.16, HBA 8, HBD 0, PSA 89.27, QED 0.32
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIKey: HKIYBPBTPLEQTN-AEFFLSMTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 625.5, ALogP 6.55, HBA 8, HBD 0, PSA 89.27, QED 0.29
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCO
InChIKey: CZEMWVHMWPXEIF-AEFFLSMTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 641.5, ALogP 5.53, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIKey: PHAPQTRQNMFLIZ-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 697.56, ALogP 6.65, HBA 9, HBD 1, PSA 126.57, QED 0.26
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN(C)C
InChIKey: LYJNKBYQMZPMHT-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 668.57, ALogP 6.1, HBA 9, HBD 0, PSA 92.51, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC1CCOCC1
InChIKey: WLAQGYCTEGMFOD-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 681.56, ALogP 6.71, HBA 9, HBD 0, PSA 98.5, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC1CCN(C)CC1
InChIKey: ILTMWUNJDKYAIT-KNQAVFIVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 694.6, ALogP 6.63, HBA 9, HBD 0, PSA 92.51, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCc1nn[nH]n1
InChIKey: GWPJCNACWLRZCK-AEFFLSMTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 693.53, ALogP 5.29, HBA 11, HBD 1, PSA 143.73, QED 0.24
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCOCC1
InChIKey: ASNKHNLLYPGHQM-IRLDBZIGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 2111 nM (pChEMBL 5.679999828338623)
Descriptors: MW 710.6, ALogP 5.87, HBA 10, HBD 0, PSA 101.74, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCN(C)CC1
InChIKey: JSXROUZOPILBLB-GGAORHGYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 5731 nM (pChEMBL 5.239999771118164)
Descriptors: MW 723.64, ALogP 5.78, HBA 10, HBD 0, PSA 95.75, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)C(C)C
InChIKey: MDTYNVJVYQYSHY-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 623.52, ALogP 6.58, HBA 7, HBD 0, PSA 80.04, QED 0.29
Compound (SMILES): CCCC(=O)N1c2ccc(C(F)(F)F)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIKey: NNTRGVURDCHMIK-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 623.52, ALogP 6.72, HBA 7, HBD 0, PSA 80.04, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)c1c(C)cnn1C
InChIKey: RPXTVXPUICJPJJ-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 675.56, ALogP 6.28, HBA 9, HBD 0, PSA 97.86, QED 0.22
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1CC(C)C
InChIKey: YVGJDCCLTQGXRK-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 609.54, ALogP 7.05, HBA 7, HBD 0, PSA 62.97, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1CCC(C)C
InChIKey: XHRZQZJGNQCNDK-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 623.57, ALogP 7.44, HBA 7, HBD 0, PSA 62.97, QED 0.24
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: JIOUQTAIUXDHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.53, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: OSWRMNQCTUFSFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.58, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: PZVKIQIZRAYKDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.42, ALogP 3.41, HBA 9, HBD 1, PSA 105.32, QED 0.46
Compound (SMILES): COc1cc(-c2cn(CC(=O)NC3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: FRTLIBZJRQYHKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.56, ALogP 3.39, HBA 7, HBD 1, PSA 86.86, QED 0.63
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccc(F)cc3)C3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: SXAROQNHORDUFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.67, ALogP 5.44, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSBVEJLSZBESAD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.58, ALogP 4.68, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSIJAEZLXLRBKM-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.61, ALogP 5.24, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn(CC(=O)N([C@H](C)c3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: OPQUDVDBAJCIEQ-DNQXCXABSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 520.64, ALogP 5.8, HBA 7, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(C3CCCCC3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: WVWNZETXSLNDSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.63, ALogP 4.94, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: OAWGNEGVOIDOJR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.86, ALogP 4.26, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: PPDZWHVZYSPBOB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.86, ALogP 4.26, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: GJQZQVRIRSQPIP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.31, ALogP 4.92, HBA 4, HBD 2, PSA 57.51, QED 0.63
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(C(=O)Nc2ccc(N3CCNCC3)cc2)o1
InChIKey: JBPZEDJNSIAVPF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 395.89, ALogP 4.57, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: FRYRKVNSTORMGJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.42, ALogP 4.63, HBA 4, HBD 2, PSA 57.51, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: DYJGGYMCCGHJMT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 377.44, ALogP 3.62, HBA 5, HBD 2, PSA 66.74, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)s2)o1
InChIKey: RMSJFISUQPTNAQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.89, ALogP 4.32, HBA 5, HBD 2, PSA 57.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)c(F)c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: IMZWHTLABIYNHC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 399.85, ALogP 4.4, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1C(F)(F)F)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: XMDGCSWRCZWUON-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.86, ALogP 5.28, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FVADYYQYUBQSIE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.87, ALogP 4.81, HBA 4, HBD 2, PSA 65.71, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C2=CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CKDXGBVERZNORW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.86, ALogP 5.23, HBA 3, HBD 2, PSA 54.27, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2=O)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: YVHSGWHHBUBSBO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.85, ALogP 3.79, HBA 4, HBD 2, PSA 74.58, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: FEMAFCHAYMYMMA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.93, ALogP 4.73, HBA 4, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1csc(-c2ccc(Cl)cc2)n1
InChIKey: QGNVFBKITUGHJH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.92, ALogP 4.13, HBA 5, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: NQRMAIQQUZVZOY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.85, ALogP 3.66, HBA 5, HBD 2, PSA 70.4, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1cccc(-c2ccc(Cl)cc2)n1
InChIKey: PDVROLFZQHGTNZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: VVLMVMQNQKVXTF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.89, ALogP 4.29, HBA 4, HBD 1, PSA 48.72, QED 0.72
Compound (SMILES): CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: ZQXYAXCRCBTDIH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.92, ALogP 4.68, HBA 4, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): CCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: KASPOQKBLGLGBP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.94, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.6
Compound (SMILES): CC(C)N(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: YFRABOFOMDNCOG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.94, ALogP 5.06, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): CCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: RWGDJQOBAYWTBP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.97, ALogP 5.46, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): Cn1ccnc1CN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: XBEPLNIHFRVFRL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.98, ALogP 4.59, HBA 6, HBD 1, PSA 66.54, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: ZMFNTPVSIPZVIG-DJYVFMJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1092.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: IEULMAYACOSTJL-BJUYJEDOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1088.43
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: BFCGFUNQWHAMEE-YKORCUBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 861.1, ALogP 7.05, HBA 6, HBD 5, PSA 153.7, QED 0.03
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YKCNMCSQOOEJHB-BDHQKZEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 857.1, ALogP 7.14, HBA 7, HBD 5, PSA 162.93, QED 0.03
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1cn(-c2ccccc2)c2ccc(Cl)cc12
InChIKey: DEASFGZJXVLMAY-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.92, ALogP 7.97, HBA 4, HBD 0, PSA 40.46, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1csc2ccc(F)cc12
InChIKey: RWLYTJLZPCIJNE-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.42, ALogP 6.73, HBA 4, HBD 0, PSA 35.53, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1ccc2ccccc2c1
InChIKey: XNTDMTXDGKDOBG-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.4, ALogP 6.53, HBA 3, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1cccc2ccccc12
InChIKey: ZRWVOCXPUZKSCY-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.4, ALogP 6.53, HBA 3, HBD 0, PSA 35.53, QED 0.41