lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cnc1N1CCC2(CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)C1
InChIKey: CBXKZEUAVSJPRA-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 3.27, HBA 7, HBD 1, PSA 89.69, QED 0.72
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cc2)C3)ccc2c1COC2=O
InChIKey: QPSUBBRJDCIVQO-DEOSSOPVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.54, ALogP 3.56, HBA 6, HBD 1, PSA 76.8, QED 0.75
Compound (SMILES): Cc1c([C@@H](N)CN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIKey: IFBAKAOQCTXCNO-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.52, ALogP 2.45, HBA 7, HBD 1, PSA 112.55, QED 0.72
Compound (SMILES): Cc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)cnc1C#N
InChIKey: SFPWRBNOQYOZBC-DEOSSOPVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 446.55, ALogP 3.27, HBA 7, HBD 1, PSA 89.69, QED 0.72
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncc(C#N)cn2)CC3)ccc2c1COC2=O
InChIKey: JIPOQUOYXJMGGV-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.54, ALogP 2.74, HBA 8, HBD 1, PSA 102.58, QED 0.71
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(C#N)cn2)CC3)ccc2c1COC2=O
InChIKey: RHNJDXLPEVWAPL-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.54, ALogP 2.74, HBA 8, HBD 1, PSA 102.58, QED 0.71
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)nn2)CC3)ccc2c1COC2=O
InChIKey: RUTKDKVBLISLHA-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.54, ALogP 2.74, HBA 8, HBD 1, PSA 102.58, QED 0.71
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)cc(F)c3)CCO4)CC2)ccn1
InChIKey: MVHNEYBJKHGPPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): Clc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: BZLFIPHWLWRNRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.92, ALogP 4.14, HBA 7, HBD 1, PSA 66.41, QED 0.63
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3C)CCO4)CC2)ccn1
InChIKey: ZDQMWYMKIJGJNB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.53, ALogP 3.8, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CC2)ccn1
InChIKey: QHOYBSRZOHYXHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1
InChIKey: COUFGTNLBNJCIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.5, ALogP 4.39, HBA 9, HBD 1, PSA 84.87, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21
InChIKey: YZZHGHAMABZSAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.95, ALogP 4.44, HBA 7, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1
InChIKey: GVEQSOCEVMIXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.47, ALogP 3.91, HBA 8, HBD 1, PSA 75.64, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3F)CCO4)CC2)ccn1
InChIKey: LJIUZNSCZLHTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(Cl)cc3)CCO4)CC2)ccn1
InChIKey: XGTIADVQXSFLRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1
InChIKey: KZQHKMKBAZNTMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.49, ALogP 4.65, HBA 8, HBD 1, PSA 75.64, QED 0.5
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3)CCO4)CC2)ccn1
InChIKey: CVKMRCAPNRPCPC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.49, ALogP 3.63, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIKey: FHJUPPRBBPCLDY-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.47, ALogP 1.08, HBA 8, HBD 3, PSA 108.44, QED 0.55
Compound (SMILES): CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2CCCO)c2c1ncn2C
InChIKey: JGPYDMJYMMTSLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.47, ALogP 2.11, HBA 7, HBD 2, PSA 88.21, QED 0.65
Compound (SMILES): CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2C[C@@H](C)O)c2c1ncn2C
InChIKey: FHXDCNAPXQOKIN-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.47, ALogP 2.11, HBA 7, HBD 2, PSA 88.21, QED 0.68
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC)nc21
InChIKey: AROSNBZOCSWNQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.44, ALogP 2.75, HBA 6, HBD 1, PSA 67.98, QED 0.77
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NCCCOC)nc21
InChIKey: LGLQLJMRIVMMGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.52, ALogP 3.16, HBA 7, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)OCCOC)nc21
InChIKey: AMBVAEZRBLSCSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 440.5, ALogP 2.9, HBA 8, HBD 1, PSA 103.51, QED 0.54
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)NCCOC)nc21
InChIKey: CFNPJFCYTRTKMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.52, ALogP 2.48, HBA 7, HBD 2, PSA 106.31, QED 0.52
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nccs3)nc21
InChIKey: IICNZQXMUDVBGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.53, ALogP 3.91, HBA 8, HBD 1, PSA 80.87, QED 0.51
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)cs3)nc21
InChIKey: CWWMMHMWBHQHTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.56, ALogP 4.22, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3ncc(C)s3)nc21
InChIKey: CVJSZBHQUCDKPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.56, ALogP 4.22, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21
InChIKey: IHSTUTBJVPZZHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.58, ALogP 4.53, HBA 8, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): CNc1nc2c(cc(-c3nnnn3C3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIKey: DVXHPBTZLUHDMH-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 383.42, ALogP 0.31, HBA 11, HBD 3, PSA 131.73, QED 0.43
Compound (SMILES): CNc1nc2c(cc(C(=O)NC3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIKey: FPVYKGCVYPJWOX-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.4, ALogP 0.21, HBA 8, HBD 4, PSA 117.23, QED 0.5
Compound (SMILES): CCN(C(=O)c1cc2c3c(ncn3C)c(NC)nc2n1C[C@H](O)CO)C(C)C
InChIKey: ZGAVFQNBUNSEFY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.47, ALogP 1.19, HBA 8, HBD 3, PSA 108.44, QED 0.56
Compound (SMILES): CNc1nc2c(cc(C(=O)N(C)C3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIKey: OGLUSXCKVSEGPR-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.43, ALogP 0.55, HBA 8, HBD 3, PSA 108.44, QED 0.58
Compound (SMILES): CCc1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)sc1C
InChIKey: LNRVUHYHRIIHPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.61, ALogP 4.78, HBA 8, HBD 1, PSA 80.87, QED 0.43
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C(=O)NC)s3)nc21
InChIKey: MFVZNKUXWWQCRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.61, ALogP 3.58, HBA 9, HBD 2, PSA 109.97, QED 0.41
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C(=O)NC)c(C)s3)nc21
InChIKey: LOSVDEFLQITEHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 492.61, ALogP 3.58, HBA 9, HBD 2, PSA 109.97, QED 0.41
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(S(C)(=O)=O)s3)nc21
InChIKey: NUIONXMCWNYJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.65, ALogP 3.62, HBA 10, HBD 1, PSA 115.01, QED 0.4
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C(=O)N4CCS(=O)(=O)CC4)s3)nc21
InChIKey: OCNGSWFQNRKLOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 596.74, ALogP 3.09, HBA 11, HBD 1, PSA 135.32, QED 0.34
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)n(C)n3)nc21
InChIKey: DECMNAIMXFYLFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 433.52, ALogP 2.89, HBA 9, HBD 1, PSA 98.69, QED 0.5
Compound (SMILES): CCn1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)cc1C
InChIKey: AURRZUHEFHUFLC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) by scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.56, ALogP 3.98, HBA 8, HBD 1, PSA 85.8, QED 0.46
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)nn3C)nc21
InChIKey: BIAKCAIUXMWBPY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) by scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.53, ALogP 3.5, HBA 8, HBD 1, PSA 85.8, QED 0.5
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)[nH]n3)nc21
InChIKey: QBMBKEGWVSJZNL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) by scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 418.51, ALogP 3.49, HBA 7, HBD 2, PSA 96.66, QED 0.5
Compound (SMILES): c1cncc(-c2ccc3c(c2)CCc2nncn2-3)c1
InChIKey: PCEWNDFWTBFROH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.29, ALogP 2.43, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIKey: SJSYSGNFNMNHDK-HNAYVOBHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 436.97, ALogP 3, HBA 7, HBD 0, PSA 85.28, QED 0.66
Compound (SMILES): O=S(=O)(CCO)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1
InChIKey: RUIBOINVBBNTJI-FXAWDEMLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 483.99, ALogP 3.1, HBA 7, HBD 1, PSA 92.62, QED 0.59
Compound (SMILES): CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1
InChIKey: MMNJPFFPWCCWMU-GHTZIAJQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.57, ALogP 2.91, HBA 7, HBD 0, PSA 85.28, QED 0.64
Compound (SMILES): CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)n1
InChIKey: CXAYQFMDBUKUOW-PKOBYXMFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 451.56, ALogP 3.8, HBA 7, HBD 0, PSA 85.53, QED 0.6
Compound (SMILES): CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)cc3F)CC2)n1
InChIKey: SYYKJWTWYPYSRR-PKOBYXMFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 441.51, ALogP 3.38, HBA 9, HBD 0, PSA 94.99, QED 0.53
Compound (SMILES): CC1(OC(=O)N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)cc3F)CC2)CC1
InChIKey: KWTCVUPNCYCSHK-PKOBYXMFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 429.5, ALogP 3.36, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): COc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: YZCIZVFQKAHBPW-FXAWDEMLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 449.55, ALogP 3.1, HBA 7, HBD 0, PSA 81.62, QED 0.61
Compound (SMILES): CCOc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIKey: VOYLJMOAUMQLCT-AZUAARDMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 463.58, ALogP 3.49, HBA 7, HBD 0, PSA 81.62, QED 0.56
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIKey: BMBHPWJZVXSFEP-VQTJNVASSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 463.58, ALogP 3.23, HBA 7, HBD 0, PSA 81.62, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(F)cn3)CC2)cc1F
InChIKey: VYUZUCFTYUNDMX-FUHWJXTLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 437.51, ALogP 3.23, HBA 6, HBD 0, PSA 72.39, QED 0.66
Compound (SMILES): CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIKey: HLLLFECGPUXECV-VQTJNVASSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.58, ALogP 3.65, HBA 6, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: KMUOWVJTLAOVPK-PZJWPPBQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.58, ALogP 3.23, HBA 7, HBD 0, PSA 81.62, QED 0.56
Compound (SMILES): COC(C)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: SMBLEJLXWSIGJX-JEWJRUSMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 477.6, ALogP 3.8, HBA 7, HBD 0, PSA 81.62, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(COC)cn3)CC2)c(F)c1
InChIKey: CSGBBNSZGZUUSJ-RBBKRZOGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.6, ALogP 3.63, HBA 7, HBD 0, PSA 81.62, QED 0.52
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)N4CCOCC4)cc3F)CC2)nc1
InChIKey: WTZUDEIFULEFJN-LOSJGSFVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 512.63, ALogP 3.23, HBA 7, HBD 0, PSA 77.02, QED 0.48
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)c(F)c3)CC2)nc1
InChIKey: XXWFFIJGKMRFPX-VQTJNVASSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.52, ALogP 2.81, HBA 9, HBD 0, PSA 91.08, QED 0.49
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3cc(F)c(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIKey: OKMHLQPMGIELJW-RBUKOAKNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 481.57, ALogP 3.37, HBA 7, HBD 0, PSA 81.62, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3nc(C(C)C)no3)CC2)c(F)c1
InChIKey: DNQHWMYRNAVGSL-IEBWSBKVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.59, ALogP 4.45, HBA 7, HBD 0, PSA 85.53, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C(C)C)no3)CC2)c(F)c1
InChIKey: QWVYKMNKTKZAES-AZUAARDMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.59, ALogP 4.2, HBA 7, HBD 0, PSA 85.53, QED 0.55
Compound (SMILES): O=c1[nH]c(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: FXWUDZUPMZEZQL-NRXFTUCASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.5, ALogP 1.14, HBA 9, HBD 6, PSA 143.39, QED 0.34
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1
InChIKey: SFMDMHCHSACFCB-VGKMCQHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.45, ALogP 0.87, HBA 8, HBD 5, PSA 131.36, QED 0.45
Compound (SMILES): CCc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1
InChIKey: GBYXJSLHZFZDTF-MEHYJIPSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.48, ALogP 1.12, HBA 8, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=c1[nH]c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1
InChIKey: UZMNNNKKOZTGLW-HLXLPKMUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 390.42, ALogP -0.15, HBA 8, HBD 6, PSA 151.33, QED 0.36
Compound (SMILES): O=c1[nH]c(OC2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: CPSFTFWMKQYJBS-IXZQUYOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.51, ALogP 1.49, HBA 9, HBD 5, PSA 140.59, QED 0.39
Compound (SMILES): CSc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1
InChIKey: KLIYLGDEHWMYOI-NKBRHBOISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.52, ALogP 1.28, HBA 9, HBD 5, PSA 131.36, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: LAXLQPYVKNTKOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 563.63, ALogP 5.17, HBA 4, HBD 3, PSA 111.53, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: RQOFQIPITSJVEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 588.71, ALogP 5.1, HBA 5, HBD 3, PSA 114.77, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: DAPZQYDGISEPRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 601.75, ALogP 6.33, HBA 4, HBD 3, PSA 111.53, QED 0.22
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(F)cc5)c4F)c23)CC1
InChIKey: SJDDMXNTQNKVCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 567.6, ALogP 5.01, HBA 4, HBD 3, PSA 111.53, QED 0.28
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(N(C)C)cc5)c4F)c23)CC1
InChIKey: YPXWUKLQAUBCPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 592.68, ALogP 4.93, HBA 5, HBD 3, PSA 114.77, QED 0.26
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)c23)CC1
InChIKey: RBAHQHAFZWLDGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 549.61, ALogP 4.87, HBA 4, HBD 3, PSA 111.53, QED 0.29
Compound (SMILES): NC(=O)c1cc(-c2cccc(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: PLACFDPVFWEYQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.9, ALogP 4.21, HBA 3, HBD 2, PSA 88.42, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)cc1
InChIKey: HHDCOFSNFFPZPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: DTYMNUUFPNDICI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.9, ALogP 4.21, HBA 3, HBD 2, PSA 88.42, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)c1
InChIKey: GBXATFDIRDSUJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)cc1
InChIKey: IUPRLGUKGBVJMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(Cl)c(Cl)c4)cc23)CC1
InChIKey: YTPYBCDEIOVHHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.38, ALogP 4.78, HBA 3, HBD 2, PSA 82.43, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)c1
InChIKey: CMWWMUUHIPCFLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.55, ALogP 3.43, HBA 4, HBD 3, PSA 111.53, QED 0.43
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
InChIKey: BOAKEOMCZWRBDF-RDDDGLTNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.36, ALogP 2.83, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIKey: MQEBEQHUWNEFHX-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 342.42, ALogP 2.6, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIKey: ARQUPPGWWWYWOI-NXEZZACHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.41, ALogP 2, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIKey: KTRYUWPHTHSFQT-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 342.42, ALogP 2.6, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIKey: UVAKITWUHZQGNR-NXEZZACHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.41, ALogP 2, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3ncsc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc1OC
InChIKey: OTUKQYFHRKKGEI-DGCLKSJQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.47, ALogP 3.28, HBA 7, HBD 1, PSA 82.57, QED 0.68
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIKey: MKTGBKHCRFUALQ-RFAUZJTJSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.4, ALogP 2.57, HBA 7, HBD 1, PSA 78.27, QED 0.79
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIKey: BZKWGWDFLNUVMV-MWLCHTKSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 378.4, ALogP 3.46, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc3ccccc23)cc1
InChIKey: CQSZJPKSXWNIRM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.53, ALogP 4.84, HBA 4, HBD 1, PSA 75.76, QED 0.51
Compound (SMILES): Cc1ccccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2cccc3ccccc23)C1
InChIKey: LIWWLVIGWDNERW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3Cl)CC2c2cccc3ccccc23)cc1
InChIKey: ARAZNEJIUPWBGX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c1
InChIKey: JMFFPPYXIAJJHS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c1
InChIKey: PSLZAPBDBBDPPN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(Br)c3)CC2c2cccc3ccccc23)cc1
InChIKey: IRKAGORJCMYCAB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.43, ALogP 5.61, HBA 4, HBD 1, PSA 75.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2cccc3ccccc23)cc1
InChIKey: JOXOSYLMICYIJG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 553.43, ALogP 5.45, HBA 4, HBD 1, PSA 75.76, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: BRRWKZSRWJEFEJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c(C)c1
InChIKey: GKUKGTPBNZYOOU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455.58, ALogP 5.46, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): CC(C)c1c(NC(=O)/C=C/c2ccc(O)c(O)c2)cc2c(c1[N+](=O)[O-])CC[C@H]1[C@](C)(CNC(=O)/C=C/c3ccc(O)c(O)c3)CCC[C@]21C
InChIKey: ULGILJRGEZYUTK-UZLOOLQSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta-42 (unknown origin) self-mediated aggregation by thioflavin-T fluorescence assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 669.78, ALogP 7.03, HBA 8, HBD 6, PSA 182.26, QED 0.06
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCCN(C)C)c2cc1OC
InChIKey: HHONEURVDZIFJI-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 401.56, ALogP 3.78, HBA 7, HBD 1, PSA 62.75, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCCN)c2cc1OC
InChIKey: SSLZHVKGUWMSOW-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.5, ALogP 3.18, HBA 7, HBD 2, PSA 85.53, QED 0.62
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCC3CCNCC3)c2cc1OC
InChIKey: CSGANBRPPUGBQE-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.54, ALogP 3.44, HBA 7, HBD 2, PSA 71.54, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCC[C@H]3CC[C@@H](N)CC3)c2cc1OC
InChIKey: PAHWYDHANGSEFT-IYBDPMFKSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 399.54, ALogP 3.57, HBA 7, HBD 2, PSA 85.53, QED 0.74
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCNC(=O)CN3CCCC3)c2cc1OC
InChIKey: FTBHOMHMEMZDRG-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 428.54, ALogP 1.87, HBA 8, HBD 2, PSA 91.85, QED 0.59
Compound (SMILES): COc1cc2nc(N3CC[C@H](C)C3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: DZVWRIJPPCWHNG-SFHVURJKSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.59, ALogP 4.17, HBA 7, HBD 1, PSA 62.75, QED 0.57
Compound (SMILES): COc1ccc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2c1
InChIKey: AEGXYSJQEQJJIN-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 383.54, ALogP 3.92, HBA 6, HBD 1, PSA 53.52, QED 0.66