lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3ccccc3F)nc(Cl)nc21
InChIKey: VPBQQBZHAFGKAF-HLXQIYJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.82, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3ccccc3OCCF)nc(Cl)nc21
InChIKey: YWCVWFMIXNPIAG-GHVWTTSJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 433.87, ALogP 2.35, HBA 8, HBD 3, PSA 105.32, QED 0.49
Compound (SMILES): CCOc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: SDUSZIZNEWLDTB-GHVWTTSJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.88, ALogP 2.4, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(OCCF)c3)nc(Cl)nc21
InChIKey: QMVAKIBTMMUKAS-CNLQAYEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.87, ALogP 2.35, HBA 8, HBD 3, PSA 105.32, QED 0.49
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc21
InChIKey: GMYCUSSSPSCOHJ-HLXQIYJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 407.81, ALogP 2.28, HBA 7, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): COc1ccc(F)c(F)c1CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: ZTHDCGJVQBMLSZ-NZJDXAQUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.83, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): COc1cc(F)c(F)cc1CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: RWYGLZYBRQKSMG-HDUOCVEJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.83, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(CCCN(CC)CC)c4C)CC3)c12
InChIKey: JNHVUMXNINQBHC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.07, ALogP 4.48, HBA 6, HBD 1, PSA 64.18, QED 0.5
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN(CC)CC)c4C)CC3)c12
InChIKey: IXQLYMMGMJNIFK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.05, ALogP 3.96, HBA 7, HBD 2, PSA 76.21, QED 0.49
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(OCCN5CCCC5)c4C)CC3)c12
InChIKey: VAPICOZQFYVJCT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.02, ALogP 3.68, HBA 7, HBD 1, PSA 73.41, QED 0.57
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(CCCN5CCCC5)c4C)CC3)c12
InChIKey: KWKGHSHSXVOIQU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.05, ALogP 4.23, HBA 6, HBD 1, PSA 64.18, QED 0.56
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN5CCCC5)c4C)CC3)c12
InChIKey: MYIRXQMHGQHKKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.04, ALogP 3.71, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(OCCN(C)C)c4C)CC3)c12
InChIKey: VEMYRWOPVSXONW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.98, ALogP 3.14, HBA 7, HBD 1, PSA 73.41, QED 0.6
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)C)c4C)CC3)c12
InChIKey: ACXREQVXILYMKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443, ALogP 3.18, HBA 7, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: GPNUVUGMFDKAJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.84, ALogP 3.38, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(C(F)(F)F)c23)CC1
InChIKey: BTHYNSZFAHGSOX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.94, ALogP 3.63, HBA 7, HBD 2, PSA 76.21, QED 0.56
Compound (SMILES): Cc1cc(C[C@H](CCCCN[C@H](C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: ZMHAKBVPPHBHEE-XLIONFOSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 404.5, ALogP 4.77, HBA 3, HBD 3, PSA 61.36, QED 0.3
Compound (SMILES): Cc1cc(C[C@H](CCCCN[C@@H](C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: ZMHAKBVPPHBHEE-PXNSSMCTSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 404.5, ALogP 4.77, HBA 3, HBD 3, PSA 61.36, QED 0.3
Compound (SMILES): CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: RKZDOJQKLCPUQZ-RBBKRZOGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 418.53, ALogP 5.16, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: RKZDOJQKLCPUQZ-UNMCSNQZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 418.53, ALogP 5.16, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): CN(c1ccc(C(O)(c2cccn2Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: NSXAZYXFYXSEQK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.54, ALogP 5.16, HBA 4, HBD 1, PSA 62.54, QED 0.38
Compound (SMILES): COC(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)(c1cccn1Cc1ccccc1)C(F)(F)F
InChIKey: XZRPCTFVPDYGTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.57, ALogP 5.81, HBA 4, HBD 0, PSA 51.54, QED 0.3
Compound (SMILES): COCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: YNUCWQDMZHYFEC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.5, ALogP 3.76, HBA 5, HBD 1, PSA 71.77, QED 0.55
Compound (SMILES): COCCn1cccc1C(OC)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: GBXFIRKYLMIFBA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.52, ALogP 4.41, HBA 5, HBD 0, PSA 60.77, QED 0.45
Compound (SMILES): COCCn1cccc1C(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: SAIJBWDHHOMPIR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.5, ALogP 4.65, HBA 4, HBD 0, PSA 51.54, QED 0.5
Compound (SMILES): CCOCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: RBXKJGOLBVSGDR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.52, ALogP 4.15, HBA 5, HBD 1, PSA 71.77, QED 0.47
Compound (SMILES): CCOCCn1cccc1C(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: QSIMLIBNOBVYGV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.53, ALogP 5.04, HBA 4, HBD 0, PSA 51.54, QED 0.42
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C(F)(F)F)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WTXFMLFPFKCMHO-BTDFZRAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 607.67, ALogP 3.2, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VVNAEAFKGGXNLI-BTDFZRAWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 554.69, ALogP 1.56, HBA 5, HBD 6, PSA 175.28, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AAMHUKDMAMABLC-UAGACBDMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 581.76, ALogP 3.39, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JNKZUXXSCHXOKY-HPEBZSCQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.77, ALogP 3.54, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: HFDUFQFVUVYKCX-MQIQBBKZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.75, ALogP 3.72, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RIIWGLKYAIUMGL-JDFKMBMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 567.73, ALogP 3.05, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2nncc2[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NKJANSUNVHHIIX-FLXBVFITSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2cc(nn2)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZJQCSPLCJRVKSH-YVNHAIRRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): NC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: WMBFKYAPXWIPDB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.29, ALogP 2.19, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: YMEKYZRMQUUZIO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 257.32, ALogP 2.45, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: VIOXTMDJQGTSMF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 271.35, ALogP 2.84, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: MXJMCHWXTKAIEK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.37, ALogP 3.23, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C)NC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: MBPGIASDGZIABO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 285.37, ALogP 3.23, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3ccccc32)s1
InChIKey: ZBUQTPPDEUAAJJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.36, ALogP 2.98, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NC1CCC1)c1ccc(-n2cnc3ccccc32)s1
InChIKey: WREVZKANZSJFPC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 297.38, ALogP 3.37, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CCCCNC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: VIFXYWNWCHHHMB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 299.4, ALogP 3.62, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-n2cnc3ccccc32)s1
InChIKey: YPLDVMVXDLUZQR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.41, ALogP 3.76, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CN(C)C(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: SFNFFEZQUBMMPH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.35, ALogP 2.79, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: NDTLHRZTCBQAAJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 297.38, ALogP 3.29, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CCc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: MJCLATPPZLJYPG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.41, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: WLURKKZKBITTHW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 325.44, ALogP 3.93, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cc(C[C@H](CCCCN[C@H](CC(C)C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: IEAXISQFLAARMR-LADGPHEKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 446.58, ALogP 5.79, HBA 3, HBD 3, PSA 61.36, QED 0.22
Compound (SMILES): Cc1cc(C[C@H](CCCCN[C@@H](CC(C)C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: IEAXISQFLAARMR-UPVQGACJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.58, ALogP 5.79, HBA 3, HBD 3, PSA 61.36, QED 0.22
Compound (SMILES): Cc1cc(C[C@H](CCCCN[C@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DITLPAFLLQAISY-AHKZPQOWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 480.6, ALogP 5.99, HBA 3, HBD 3, PSA 61.36, QED 0.17
Compound (SMILES): Cc1cc(C[C@H](CCCCN[C@@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DITLPAFLLQAISY-BDYUSTAISA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.6, ALogP 5.99, HBA 3, HBD 3, PSA 61.36, QED 0.17
Compound (SMILES): CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: QKBHUOCFQAXIBG-BPGUCPLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 419.52, ALogP 4.78, HBA 4, HBD 4, PSA 73.39, QED 0.24
Compound (SMILES): CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: RKZDOJQKLCPUQZ-AIBWNMTMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 418.53, ALogP 5.16, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: AWFIZJRPXRHSEA-BPGUCPLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.5, ALogP 4.75, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: BPGDVHWVHMDFBK-IQWVOLIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.53, ALogP 5.08, HBA 4, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: ZVYAKNNDLXJXLV-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.42, ALogP 1.65, HBA 5, HBD 4, PSA 107.08, QED 0.44
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIKey: BYFPSTGHLZSFLJ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.47, ALogP 2.39, HBA 6, HBD 3, PSA 91.29, QED 0.5
Compound (SMILES): CNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: PAFCKMHJISYZPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.38, ALogP 1.12, HBA 5, HBD 4, PSA 107.08, QED 0.4
Compound (SMILES): CN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: FECFMSKGWLIVFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.41, ALogP 1.46, HBA 5, HBD 3, PSA 98.29, QED 0.5
Compound (SMILES): O=C(NCCO)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: LDDBDSSSCONNES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.34, ALogP 0.89, HBA 5, HBD 4, PSA 115.28, QED 0.44
Compound (SMILES): O=C(NCCCO)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: BZSBRKJJYGJVSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 351.37, ALogP 1.28, HBA 5, HBD 4, PSA 115.28, QED 0.41
Compound (SMILES): O=C(c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12)N1CC[C@H](O)C1
InChIKey: QSJSKPUPTUSCLB-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.38, ALogP 1.38, HBA 5, HBD 3, PSA 106.49, QED 0.5
Compound (SMILES): NCC1CN(C(=O)c2cc3n[nH]c(=O)n3c3cc(-c4ccc[nH]4)ccc23)C1
InChIKey: MMHVKECORPETMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 362.39, ALogP 1.2, HBA 5, HBD 3, PSA 112.28, QED 0.51
Compound (SMILES): CNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIKey: BTWSYQGRSFDDHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.43, ALogP 1.85, HBA 6, HBD 3, PSA 91.29, QED 0.47
Compound (SMILES): CN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIKey: QSQLHLHGJNOYLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.46, ALogP 2.2, HBA 6, HBD 2, PSA 82.5, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIKey: FDJYDMHFAJDCDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.5, ALogP 1.97, HBA 7, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): NC1CN(C(=O)c2cc3n[nH]c(=O)n3c3cc(-c4ccsc4)ccc23)C1
InChIKey: UEFADLOOMPIATJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.42, ALogP 1.69, HBA 6, HBD 2, PSA 96.49, QED 0.56
Compound (SMILES): O=C(NCCCO)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIKey: WDBNOVIAFLSQQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.42, ALogP 2.02, HBA 6, HBD 3, PSA 99.49, QED 0.47
Compound (SMILES): CNCc1cc(-c2ccc3c(C(=O)NCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1
InChIKey: CTGWBKKIOWHBMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.53, ALogP 1.92, HBA 7, HBD 3, PSA 94.53, QED 0.42
Compound (SMILES): CN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3csc(CN4CCN(C)CC4)c3)ccc12
InChIKey: FRVQLJMGNAVROK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.64, ALogP 1.94, HBA 8, HBD 2, PSA 88.98, QED 0.41
Compound (SMILES): Nc1cc2n[nH]c(=O)n2c2cc(Br)ccc12
InChIKey: YRZBDPSXUMLNHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 279.1, ALogP 1.52, HBA 4, HBD 2, PSA 76.18, QED 0.65
Compound (SMILES): CN(C)CCC(=O)Nc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIKey: RISGDPZHROSWOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.46, ALogP 2.79, HBA 6, HBD 2, PSA 82.5, QED 0.56
Compound (SMILES): Nc1cc2n[nH]c(=O)n2c2cc(-c3cccs3)ccc12
InChIKey: IIWDUFIWVWNUQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 282.33, ALogP 2.49, HBA 5, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): Nc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIKey: JMKRWEORSOHILW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 282.33, ALogP 2.49, HBA 5, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): CNCc1cc(-c2ccc3c(N)cc4n[nH]c(=O)n4c3c2)cs1
InChIKey: BTOFBNDATQTFJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.4, ALogP 2.21, HBA 6, HBD 3, PSA 88.21, QED 0.54
Compound (SMILES): CN1CCN(Cc2cc(-c3ccc4c(N)cc5n[nH]c(=O)n5c4c3)cs2)CC1
InChIKey: UXQPQUCKOGICTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.5, ALogP 2.23, HBA 7, HBD 2, PSA 82.66, QED 0.56
Compound (SMILES): Nc1cc2n[nH]c(=O)n2c2cc(-c3cn[nH]c3)ccc12
InChIKey: IZUPGASFHSZLHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.26, ALogP 1.15, HBA 5, HBD 3, PSA 104.86, QED 0.48
Compound (SMILES): Nc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: ICNFDCMBNDSPBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.28, ALogP 1.75, HBA 4, HBD 3, PSA 91.97, QED 0.49
Compound (SMILES): Nc1cc2n[nH]c(=O)n2c2cc(-c3ccoc3)ccc12
InChIKey: KXKMGDIODQOGBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 266.26, ALogP 2.02, HBA 5, HBD 2, PSA 89.32, QED 0.55
Compound (SMILES): Nc1cc2n[nH]c(=O)n2c2cc(-c3ccco3)ccc12
InChIKey: XKURAGPVCCMCPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 266.26, ALogP 2.02, HBA 5, HBD 2, PSA 89.32, QED 0.55
Compound (SMILES): Nc1cc2n[nH]c(=O)n2c2cc(-c3ccncc3)ccc12
InChIKey: DRSUHHSFIREJGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 277.29, ALogP 1.82, HBA 5, HBD 2, PSA 89.07, QED 0.56
Compound (SMILES): NCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: JEVLQIFMMBESOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 279.3, ALogP 1.63, HBA 4, HBD 3, PSA 91.97, QED 0.52
Compound (SMILES): CN(C)Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: ZGFCYLJMAGRLSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.36, ALogP 2.23, HBA 4, HBD 2, PSA 69.19, QED 0.61
Compound (SMILES): NCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: YFNPHEKWXODPOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.37, ALogP 1.22, HBA 5, HBD 4, PSA 104, QED 0.41
Compound (SMILES): CN(C)CCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: DIIHJOQKVFMGIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.43, ALogP 1.82, HBA 5, HBD 3, PSA 81.22, QED 0.46
Compound (SMILES): CN(C)CCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: MJRDQBBBTINMDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.45, ALogP 2.21, HBA 5, HBD 3, PSA 81.22, QED 0.44
Compound (SMILES): O=c1[nH]nc2cc(CNCCO)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: ISEPBKWNVGNJKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.36, ALogP 1.25, HBA 5, HBD 4, PSA 98.21, QED 0.42
Compound (SMILES): O=c1[nH]nc2cc(CNCCCO)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: DIEXNOPHCFFJTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.38, ALogP 1.64, HBA 5, HBD 4, PSA 98.21, QED 0.4
Compound (SMILES): O=c1[nH]nc2cc(CN3CC[C@H](O)C3)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: JDQSIXSZQQKYOE-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.39, ALogP 1.74, HBA 5, HBD 3, PSA 89.42, QED 0.53
Compound (SMILES): CN1CCN(Cc2cc3n[nH]c(=O)n3c3cc(-c4ccc[nH]4)ccc23)CC1
InChIKey: UKKBPYOECSCZQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.44, ALogP 1.92, HBA 5, HBD 2, PSA 72.43, QED 0.58
Compound (SMILES): O=c1[nH]nc2cc(CN[C@@H]3CCCNC3)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: WEWWRQBKJHIYIV-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.44, ALogP 2.01, HBA 5, HBD 4, PSA 90.01, QED 0.45
Compound (SMILES): O=c1[nH]nc2cc(CN3CCN(CCO)CC3)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: HQJHWABNLMSPPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.46, ALogP 1.28, HBA 6, HBD 3, PSA 92.66, QED 0.48
Compound (SMILES): O=c1[nH]nc2cc(Cn3ccnc3)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: XPIRTXZLXZJQEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.35, ALogP 2.42, HBA 5, HBD 2, PSA 83.77, QED 0.53
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4cccs4)cc3n12
InChIKey: MKUNVGSEEWPPHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 297.34, ALogP 2.4, HBA 5, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4ccsc4)cc3n12
InChIKey: GHELUKRNYNNBSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 297.34, ALogP 2.4, HBA 5, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): COCc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIKey: PYCPFPFXNXEALS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.37, ALogP 3.05, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4cn[nH]c4)cc3n12
InChIKey: SLIKFBRDPNJTNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.27, ALogP 1.06, HBA 5, HBD 3, PSA 99.07, QED 0.51
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: FEKDFTQZRBQDGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 280.29, ALogP 1.66, HBA 4, HBD 3, PSA 86.18, QED 0.52
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4ccco4)cc3n12
InChIKey: OVQRTKOHPFAAHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.27, ALogP 1.93, HBA 5, HBD 2, PSA 83.53, QED 0.59
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4ccoc4)cc3n12
InChIKey: RZCOQYVZZPPZLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.27, ALogP 1.93, HBA 5, HBD 2, PSA 83.53, QED 0.59
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4ccncc4)cc3n12
InChIKey: KXBNAUCEQGAYOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 292.3, ALogP 1.73, HBA 5, HBD 2, PSA 83.28, QED 0.59
Compound (SMILES): Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2
InChIKey: JMXOAHCNATXNES-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.27, ALogP 2.69, HBA 6, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CCC2
InChIKey: WRVBDJLAGINJKL-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.3, ALogP 2.05, HBA 7, HBD 4, PSA 112.82, QED 0.33
Compound (SMILES): Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2
InChIKey: WRVBDJLAGINJKL-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.3, ALogP 2.05, HBA 7, HBD 4, PSA 112.82, QED 0.33
Compound (SMILES): Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CC2
InChIKey: HCKFVNRBNGXKLV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.24, ALogP 2.3, HBA 6, HBD 3, PSA 92.59, QED 0.34
Compound (SMILES): Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CC2
InChIKey: AFXDUYNYFWFDSL-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.27, ALogP 1.66, HBA 7, HBD 4, PSA 112.82, QED 0.34
Compound (SMILES): Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CC2
InChIKey: AFXDUYNYFWFDSL-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.27, ALogP 1.66, HBA 7, HBD 4, PSA 112.82, QED 0.34
Compound (SMILES): Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2
InChIKey: WYHWXTSOAYMJSV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.27, ALogP 2.84, HBA 6, HBD 3, PSA 92.59, QED 0.47
Compound (SMILES): Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CCC2
InChIKey: WSLOVPWTBFBTEQ-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.3, ALogP 2.2, HBA 7, HBD 4, PSA 112.82, QED 0.46
Compound (SMILES): Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2
InChIKey: WSLOVPWTBFBTEQ-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.3, ALogP 2.2, HBA 7, HBD 4, PSA 112.82, QED 0.46
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CCC3)c(F)c1
InChIKey: VOAIONKVOGCMIC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.4, ALogP 2.06, HBA 6, HBD 3, PSA 92.59, QED 0.4
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOC[C@H](O)CO)c3c(n2C)C(=O)CCC3)c(F)c1
InChIKey: XDELWCVTFJFXQO-CYBMUJFWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 415.42, ALogP 1.42, HBA 7, HBD 4, PSA 112.82, QED 0.4
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1
InChIKey: YVFQFMIZTCIHDQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 371.37, ALogP 1.67, HBA 6, HBD 3, PSA 92.59, QED 0.41
Compound (SMILES): O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2
InChIKey: MIBKUYFVZVEADN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 491.23, ALogP 2.07, HBA 6, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCCC2
InChIKey: QTVGQVDAZZDRJQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 505.26, ALogP 2.46, HBA 6, HBD 3, PSA 92.59, QED 0.32
Compound (SMILES): O=C(NOC[C@@H](O)CO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2
InChIKey: RTFKPEGPVPIODZ-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.26, ALogP 1.44, HBA 7, HBD 4, PSA 112.82, QED 0.32