lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: JEFZERUDBVOEHW-CLBBCHRVSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 516.59, ALogP 5.39, HBA 4, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): C[C@H](c1ccccc1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: MNNURILBCATYRI-LEAPKJMJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 480.61, ALogP 5.11, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: OJPMDWJBEALLDT-UBRXKQIHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 492.62, ALogP 5.04, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)Cc1cc(F)cc(F)c1
InChIKey: BMINCMUOYCLAEZ-MRDBIULHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 502.57, ALogP 4.83, HBA 4, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C1CCCCCC1
InChIKey: FMRWVSPLSDNMNK-MOGHOSLNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.63, ALogP 5.08, HBA 4, HBD 1, PSA 75.19, QED 0.63
Compound (SMILES): Cc1ccc([C@@H](C)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C(C)(C)C)cc1F
InChIKey: CUZDSMAQNGFFFO-QFSLHFMNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 512.63, ALogP 5.56, HBA 4, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: DYUUVBPOUOMLAV-HSCULCADSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 515.06, ALogP 5.77, HBA 4, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1
InChIKey: IENHCDUZUNPICI-RXPOHSHGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 568.55, ALogP 5.69, HBA 4, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): Cc1ccsc1C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1
InChIKey: GAPKJXGSZQANSF-JGZWXOSLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 556.64, ALogP 6.03, HBA 5, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)c1nccn1C
InChIKey: VFDRHALOJDLYPX-OWYNKSQRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 540.57, ALogP 4.39, HBA 6, HBD 1, PSA 93.01, QED 0.39
Compound (SMILES): Cc1noc(C)c1C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1
InChIKey: QEHHKXFWVQCUTL-MPLHWRLUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 555.59, ALogP 5.27, HBA 6, HBD 1, PSA 101.22, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)N(CC#Cc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: BEUICGVSHZDHTP-WXGMZPBLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 489.62, ALogP 4.98, HBA 3, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): C[C@H](c1ccccc1)N(CC#Cc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: RKADCONIJFEQAL-ROTAYESASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 477.61, ALogP 5.06, HBA 3, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: XJYAUYAJBKPGJN-NEEKEDPPSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 490.61, ALogP 4.38, HBA 4, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: BPUHNEMQLUNYIN-KEEVHDRGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 478.6, ALogP 4.45, HBA 4, HBD 1, PSA 75.19, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)N(CCCc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: UXDXGHBXIOBTBN-WXGMZPBLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 493.65, ALogP 5.57, HBA 3, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): C[C@H](c1ccccc1)N(CCCc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: CDWIFANGBNPXSD-ROTAYESASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 481.64, ALogP 5.64, HBA 3, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(CCCc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: BURSVINJULGQMN-JJCDCTGGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 518.61, ALogP 5.31, HBA 4, HBD 1, PSA 75.19, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)N(CCCc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: UQAIKQPLSLVDNM-NEEKEDPPSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 494.64, ALogP 4.96, HBA 4, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N(CCCc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: YYUSPECBRKLNEH-KEEVHDRGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 482.63, ALogP 5.03, HBA 4, HBD 1, PSA 75.19, QED 0.53
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: RZFPBHZKAKASKU-WWWCUWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 515.6, ALogP 6, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZIAHPAVCWUDVJB-YNAZAZDCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 703.89, ALogP -0.8, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: IBWTTWNFHPTQDD-ZJZGAYNASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 671.73, ALogP -0.71, HBA 8, HBD 9, PSA 271.58, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cccc(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XUKJUKYQEWTMFW-OZDPOCAXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 666.82, ALogP 1.63, HBA 7, HBD 8, PSA 228.49, QED 0.06
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)n1
InChIKey: QXIYJQMIDGNPKT-ZJZGAYNASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 701.76, ALogP -0.71, HBA 9, HBD 9, PSA 280.81, QED 0.05
Compound (SMILES): CCOc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)n1
InChIKey: SIEOGEMEHCELET-QORCZRPOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 715.78, ALogP -0.32, HBA 9, HBD 9, PSA 280.81, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNCC2)cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZDULXWXGFCNKBJ-WWMNZPEASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 736.92, ALogP 0.73, HBA 9, HBD 9, PSA 243.76, QED 0.05
Compound (SMILES): CCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: QXALPUGZHYYRGY-LJWNLINESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 728.82, ALogP 0.22, HBA 8, HBD 9, PSA 267.92, QED 0.05
Compound (SMILES): CCCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: GDGGFEHTFKEKMA-DZUOILHNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 742.85, ALogP 0.61, HBA 8, HBD 9, PSA 267.92, QED 0.04
Compound (SMILES): CC(C)COc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: MMERCLUYJMZCPU-KRCBVYEFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 756.88, ALogP 0.85, HBA 8, HBD 9, PSA 267.92, QED 0.04
Compound (SMILES): CCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1OCC
InChIKey: IDJPBELBJSGREW-LJWNLINESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 772.88, ALogP 0.62, HBA 9, HBD 9, PSA 277.15, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(CC)CC)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VZVWPRUVQREUEM-LRLYEUBCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 726.92, ALogP 2.36, HBA 8, HBD 8, PSA 231.98, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cn2cccn2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZXKDFDMIVZBZTD-NFWZRYHXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.86, ALogP 1.76, HBA 9, HBD 8, PSA 246.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C)CC2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DCSTXDNSMWRLLS-HNXJGGLFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 753.95, ALogP 1.26, HBA 9, HBD 8, PSA 235.22, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZIAHPAVCWUDVJB-YNAZAZDCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 703.89, ALogP -0.8, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZIAHPAVCWUDVJB-YNAZAZDCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 703.89, ALogP -0.8, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: XVGBJXUAVWXLJX-LSDHHAIUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.44, ALogP 1.86, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: LWXNVKYRDMMGBS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: DAGWCJGDWGPDPA-JKSUJKDBSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: WFNAWUGSMGCUGF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1
InChIKey: UPGCHGPZKCQKNK-JKSUJKDBSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: NWDGFYIDKSNNQH-ROUUACIJSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.52, ALogP 0.95, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: FEANGDQVGBXDMV-DLBZAZTESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.49, ALogP 0.56, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: HFFOCGFIJMCQCW-HOTGVXAUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.47, ALogP 1.23, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-LSDHHAIUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: IZNDXKIRFLMXIW-LYKKTTPLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 404.47, ALogP 1.09, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: OBQXNVXJMUPSRH-LOACHALJSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1C(=O)NCC1c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: OICURQWOFDGPNS-FUHYEJFZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.54, ALogP 2.1, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)NC1CCCC1)NO
InChIKey: PRACZKROELLVMQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 256.35, ALogP 1.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCC1)NO
InChIKey: NLFOGCNUIMUZSG-GJZGRUSLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 396.49, ALogP 0.65, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1noc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)n1
InChIKey: FSVZFZADAFNJSF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.5, ALogP 6.75, HBA 8, HBD 1, PSA 85.96, QED 0.34
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C(N)=O)s1
InChIKey: XYOPVMQQIVZUFF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.46, ALogP 5.49, HBA 6, HBD 2, PSA 90.13, QED 0.55
Compound (SMILES): Cc1ccccc1-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIKey: SYOQTJKFDZJPGZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.56, ALogP 8.37, HBA 5, HBD 1, PSA 47.04, QED 0.31
Compound (SMILES): Cc1ccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)cc1
InChIKey: RNNAOFWAQVLWNC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.56, ALogP 8.37, HBA 5, HBD 1, PSA 47.04, QED 0.31
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2F)s1
InChIKey: OIULJASWIDBWMH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.52, ALogP 8.2, HBA 5, HBD 1, PSA 47.04, QED 0.29
Compound (SMILES): COc1cccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)c1
InChIKey: XEDIYSFXDHXOCR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.56, ALogP 8.07, HBA 6, HBD 1, PSA 56.27, QED 0.29
Compound (SMILES): COc1ccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)cc1
InChIKey: DQXSVPMAUKCEDC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.56, ALogP 8.07, HBA 6, HBD 1, PSA 56.27, QED 0.29
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccc(OC(F)(F)F)cc2)s1
InChIKey: PJQAVAOCYJGQHU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.53, ALogP 8.96, HBA 6, HBD 1, PSA 56.27, QED 0.24
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccc(C#N)cc2)s1
InChIKey: CHZZSTAXLDURKI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.54, ALogP 7.93, HBA 6, HBD 1, PSA 70.83, QED 0.31
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2O)s1
InChIKey: VCIBBTYXCNQYLH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.53, ALogP 7.76, HBA 6, HBD 2, PSA 67.27, QED 0.3
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2cccc(O)c2)s1
InChIKey: ASMMSKNUMSGHJR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 485.53, ALogP 7.76, HBA 6, HBD 2, PSA 67.27, QED 0.3
Compound (SMILES): CN(C)CC(C)(C)COc1cccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)c1
InChIKey: FZVJPIZZUWALPO-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 598.74, ALogP 9.02, HBA 7, HBD 1, PSA 59.51, QED 0.2
Compound (SMILES): O=C(/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@@H]1CCC[C@H]1O
InChIKey: XHMXPFAWUFEBCJ-BYIQLTPMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity after 1 hr by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 526.51, ALogP 3.4, HBA 6, HBD 3, PSA 108.63, QED 0.24
Compound (SMILES): COc1ccc2c(=O)c3cccc(CN4CCN(c5ccccc5OC)CC4)c3oc2c1.Cl
InChIKey: SVYBDDOLOQRJPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 430.5, ALogP 4.29, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(c5ccccc5OC)CC4)ccc3oc2c1.Cl
InChIKey: AXFJMHXYBNQVLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 430.5, ALogP 4.29, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3oc4ccccc4c(=O)c3c2)CC1.Cl
InChIKey: CEDQMAWSLGGYBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.48, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: VCBOOPKKNOXUFP-WANRRHMFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Partial agonist activity at mouse adenosine A1 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP production preincubated for 30 mins prior to forskolin-treatment measured after 15 mins by ELISA
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(S(=O)(=O)O)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZJYALGSOGMHDQC-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP production preincubated for 30 mins prior to forskolin-treatment measured after 15 mins by ELISA
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1c1cnn(C)c1
InChIKey: WFYIXLNYITUPPQ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.45, ALogP 3.44, HBA 7, HBD 1, PSA 95.83, QED 0.51
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccccn3)nc2N1c1cnn(C)c1
InChIKey: LBJBUWVRDHIUEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 415.46, ALogP 2.56, HBA 8, HBD 1, PSA 108.72, QED 0.55
Compound (SMILES): CN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3)ncc21
InChIKey: YUWWKWVVBFASIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 502.39, ALogP 4.52, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): CCC1(C)C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIKey: RJCQITTXWSWFFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 462.45, ALogP 4.37, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): CC(C)N1c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N(C)C(=O)C12CCC2
InChIKey: ZQQFEJKKQWPBQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.47, ALogP 3.58, HBA 6, HBD 0, PSA 67.15, QED 0.67
Compound (SMILES): CC(C)N1c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N(C)C(=O)C1(C)C
InChIKey: RCTLMZOWMCIZPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 3.44, HBA 6, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1c1cncnc1
InChIKey: HKSMOPLPIGGMTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 412.46, ALogP 3.01, HBA 8, HBD 0, PSA 92.93, QED 0.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CCCC1
InChIKey: JMDRAMDTWLAOHD-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of GST-tagged Plk3 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 15 mins by TR-FRET assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 402.5, ALogP 3.83, HBA 6, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C(C)C
InChIKey: PMMISILPBLQWSZ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of GST-tagged Plk3 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 15 mins by TR-FRET assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 383.48, ALogP 2.96, HBA 7, HBD 1, PSA 90.9, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C(C)C
InChIKey: GNFVJCMQLYMYRH-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 376.46, ALogP 3.3, HBA 6, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1CCC(F)(F)F
InChIKey: KOKNYBBQIVDZCK-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.43, ALogP 3.84, HBA 6, HBD 0, PSA 67.15, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIKey: XDUIHJCDFMNCIS-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 448.42, ALogP 3.98, HBA 6, HBD 0, PSA 67.15, QED 0.55
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CCC(F)(F)C1
InChIKey: RHIJMDNVEPLDED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 456.47, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.59
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CC(F)(F)C1
InChIKey: WKIWJYRJQNQEGF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.45, ALogP 3.83, HBA 6, HBD 0, PSA 67.15, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1COC1
InChIKey: UFRMEDNDGZCHLF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.44, ALogP 2.43, HBA 7, HBD 0, PSA 76.38, QED 0.66
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@H]1CCOC1
InChIKey: UMJFDLYATACWKW-DLBZAZTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.47, ALogP 2.68, HBA 7, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@@H]1CCOC1
InChIKey: UMJFDLYATACWKW-IAGOWNOFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.47, ALogP 2.68, HBA 7, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1[C@H]1CCOC1
InChIKey: HXPKCEXQOBXOIS-DLBZAZTESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 422.46, ALogP 2.82, HBA 7, HBD 0, PSA 76.38, QED 0.64
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1c1ccccc1
InChIKey: ZJJBLPXVAOPPAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.48, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(F)cc1
InChIKey: QWAKOUIKNVQHES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 446.46, ALogP 4.5, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnc(-c2ccccc2Cl)s1
InChIKey: ZQXGAYYYCBUPSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.91, ALogP 4.92, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnn(-c2ncccc2C(F)(F)F)c1C
InChIKey: ZZZJRULMCGMYRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding affinity to human p38beta expressed in Escherichia coli by surface plasmon resonance analysis
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 443.43, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: NGKCBCQGHGQELZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 3875 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.86, ALogP 5.05, HBA 3, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: QEVXPGAJPJCDLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.93, ALogP 5.52, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)s1
InChIKey: QHNXZMWGDCUUFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.93, ALogP 5.52, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: BHSHXBRDUHHNCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.93, ALogP 5.52, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: NOJPAMWBIRLVJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 394.47, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIKey: RLUQRPRROMYGSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 3455 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.48, ALogP 5.89, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2)s1
InChIKey: KZEDMSVXTDJHCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.48, ALogP 4.87, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(O)cc2)s1
InChIKey: ILYNRQUIMSWFFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.48, ALogP 4.57, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(N)cc2)s1
InChIKey: SDCMBIATJHKWGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.5, ALogP 4.45, HBA 4, HBD 3, PSA 84.22, QED 0.56