lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(N(C)C)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: QAHPGFWCLSTEMJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 571.83, ALogP 5.88, HBA 5, HBD 0, PSA 16.2, QED 0.29
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCC[n+]2ccccc2)cc1
InChIKey: YNXFSNSONRTBKQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by Ellman's method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 242.37, ALogP 2.52, HBA 0, HBD 0, PSA 7.76, QED 0.52
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCC[n+]2ccccc2)cc1
InChIKey: VSIQFEAGWZNEQD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by Ellman's method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 270.42, ALogP 3.3, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: XZZPVHYTBRRMNM-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.47, ALogP 4.08, HBA 0, HBD 0, PSA 7.76, QED 0.44
Compound (SMILES): CN(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: SRYRXSJEWKGQSC-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of CHKA in human HCT116 cells assessed as [3H]phosphocholine formation using [3H]choline chloride as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.67, ALogP 4.99, HBA 2, HBD 0, PSA 14.24, QED 0.3
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: SVUPIHAARRYLRC-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
InChIKey: JMAYCKNTRZJEHV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.84, ALogP 3.85, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(N(C)C)cc2)cc1
InChIKey: NOKVEPVGEVHPND-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.46, ALogP 3.26, HBA 5, HBD 1, PSA 58.28, QED 0.73
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2C2CCCCC2)cc1
InChIKey: YIYDMPIUNIPMSH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.44, ALogP 3.57, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2Cc2ccccc2)cc1
InChIKey: CJHFCPPVOVXGDE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.42, ALogP 3.12, HBA 4, HBD 1, PSA 55.04, QED 0.75
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2C(c2ccccc2)c2ccccc2)cc1
InChIKey: GEAIWNNFCPEPQM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.52, ALogP 4.7, HBA 4, HBD 1, PSA 55.04, QED 0.5
Compound (SMILES): C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2
InChIKey: NVDFSVMYGWTOLS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 239.23, ALogP 1.44, HBA 5, HBD 1, PSA 70.26, QED 0.76
Compound (SMILES): CN(C)c1ccc(C#Cc2cc(N)ncn2)cc1
InChIKey: DVNLTHBXSWTGKT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 238.29, ALogP 1.52, HBA 4, HBD 1, PSA 55.04, QED 0.77
Compound (SMILES): CN(C)c1ccc(C#Cc2cc(NCc3ccccc3)ncn2)cc1
InChIKey: HSVYEDGIJHSMGN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.42, ALogP 3.55, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CN(C)c1ccc(C#Cc2c(N)ncnc2-c2ccc(N(C)C)cc2)cc1
InChIKey: YVGXKSCGBDRHIN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.46, ALogP 3.26, HBA 5, HBD 1, PSA 58.28, QED 0.73
Compound (SMILES): CNc1ncnc(C#Cc2ccc(N(C)C)cc2)c1-c1ccc(Cl)cc1
InChIKey: UAQOCHTWLVMMRR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.86, ALogP 4.3, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N(C)C)c2-c2ccc(Cl)cc2)cc1
InChIKey: ZLLBYUCAMSIGFF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.89, ALogP 4.33, HBA 4, HBD 0, PSA 32.26, QED 0.64
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(NC3CCCCC3)c2-c2ccc(Cl)cc2)cc1
InChIKey: SVETZGCVGDLYIP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.98, ALogP 6.01, HBA 4, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH]cn3)c2-c2ccc(Cl)cc2)cc1
InChIKey: HCSPMMMGFIPPMD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.95, ALogP 4.64, HBA 5, HBD 2, PSA 69.73, QED 0.43
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH]c4ccccc34)c2-c2ccc(Cl)cc2)cc1
InChIKey: SQEKKPLUIMZWKA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 492.03, ALogP 6.4, HBA 4, HBD 2, PSA 56.84, QED 0.27
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N3CCOCC3)c2-c2ccc(Cl)cc2)cc1
InChIKey: HRDXPLHLCJFOEY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.93, ALogP 4.1, HBA 5, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N3CCNCC3)c2-c2ccc(Cl)cc2)cc1
InChIKey: SWGSRRBUYDEWPG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.94, ALogP 3.67, HBA 5, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N3CCN(S(=O)(=O)N(C)C)CC3)c2-c2ccc(Cl)cc2)cc1
InChIKey: UBRMTBFFLCTZRW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 525.08, ALogP 3.19, HBA 6, HBD 0, PSA 72.88, QED 0.48
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2Cl)cc1
InChIKey: DPSDRJPVJUPOJU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.84, ALogP 3.85, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc(Cl)c2)cc1
InChIKey: VACNFVGGUINHTK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.84, ALogP 3.85, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Br)cc2)cc1
InChIKey: UYXRWWVVCKPVOR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.29, ALogP 3.95, HBA 4, HBD 1, PSA 55.04, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1
InChIKey: NEWUNSVEIQIARS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.42, ALogP 3.5, HBA 4, HBD 1, PSA 55.04, QED 0.73
Compound (SMILES): COc1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1
InChIKey: CKWAJENHYCPCGG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.42, ALogP 3.2, HBA 5, HBD 1, PSA 64.27, QED 0.74
Compound (SMILES): COc1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1OC
InChIKey: AJTJRSIKVHGVBW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.44, ALogP 3.21, HBA 6, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): CC(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1
InChIKey: XDTLEXVONPLYBD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.47, ALogP 4.32, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: NEGIQYOTGMIMDO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.39, ALogP 3.1, HBA 6, HBD 1, PSA 98.18, QED 0.44
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc(N)c2)cc1
InChIKey: JOSPMLXJCWUVLS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.41, ALogP 2.77, HBA 5, HBD 2, PSA 81.06, QED 0.56
Compound (SMILES): Nc1ncnc(C#Cc2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: TXXKGFJKVIRMRK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 305.77, ALogP 3.78, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Cc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
InChIKey: ADAKTUVFMINIIZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.8, ALogP 4.09, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): CC(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
InChIKey: VETHWUHPHVWYGZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.85, ALogP 4.9, HBA 3, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): CN(CCCl)CCN/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: DGNJMLWWGCSXDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase expressed in A431 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 418.33, ALogP 4.79, HBA 6, HBD 2, PSA 77.8, QED 0.23
Compound (SMILES): ClCCN(CCN/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)Cc1ccccc1
InChIKey: VPYQQIHCRRKVJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase expressed in A431 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.43, ALogP 6.36, HBA 6, HBD 2, PSA 77.8, QED 0.11
Compound (SMILES): COc1ccc(N(CCCl)CCN/N=N/c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIKey: RHDJKVOUEVEVHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase expressed in A431 cells
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 510.43, ALogP 6.37, HBA 7, HBD 2, PSA 87.03, QED 0.11
Compound (SMILES): ClCCN(CCN/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)c1ccc(Cl)cc1
InChIKey: KFZQAVCLGQSQOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase expressed in A431 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 514.85, ALogP 7.01, HBA 6, HBD 2, PSA 77.8, QED 0.1
Compound (SMILES): CN(C)CCN/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: GOVBHWZRXMKGIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase expressed in A431 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.86, ALogP 4.18, HBA 6, HBD 2, PSA 77.8, QED 0.37
Compound (SMILES): COc1ccc(N(CCN/N=N/c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)CC(C)Cl)cc1
InChIKey: OQMCTCBSARHFKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase expressed in A431 cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.46, ALogP 6.76, HBA 7, HBD 2, PSA 87.03, QED 0.1
Compound (SMILES): Nc1ncnc(C#Cc2cncnc2)c1-c1ccc(Cl)cc1
InChIKey: UPWAAZGOSYHWKD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 307.74, ALogP 2.57, HBA 5, HBD 1, PSA 77.58, QED 0.7
Compound (SMILES): Nc1ncnc(C#Cc2ccccn2)c1-c1ccc(Cl)cc1
InChIKey: WPULLNNKLCJCSE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.76, ALogP 3.17, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): Nc1ncnc(C#Cc2cccs2)c1-c1ccc(Cl)cc1
InChIKey: DWCYJLAPTLFLCV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 311.8, ALogP 3.84, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Nc1ncnc(C#Cc2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1
InChIKey: XFBWVOFMEBKMQV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 350.77, ALogP 3.69, HBA 5, HBD 1, PSA 94.94, QED 0.43
Compound (SMILES): Nc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
InChIKey: BUHUJMPKFIIFSU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.78, ALogP 3.36, HBA 4, HBD 2, PSA 77.82, QED 0.53
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)cc2)c1-c1ccc(Cl)cc1
InChIKey: HWNGYLBVCIQCSH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.87, ALogP 3.62, HBA 5, HBD 1, PSA 64.27, QED 0.68
Compound (SMILES): Nc1ncnc(C#Cc2cnc(N3CCOCC3)nc2)c1-c1ccc(Cl)cc1
InChIKey: GHTJTGXRIQPNJF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.85, ALogP 2.41, HBA 7, HBD 1, PSA 90.05, QED 0.67
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nn2)c1-c1ccc(Cl)cc1
InChIKey: AZVUZZYWOUKJSP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.85, ALogP 2.41, HBA 7, HBD 1, PSA 90.05, QED 0.67
Compound (SMILES): Nc1ncnc(C#Cc2cncc(N3CCOCC3)c2)c1-c1ccc(Cl)cc1
InChIKey: ZWPAUDMRXOSSIX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.86, ALogP 3.01, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): Nc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1
InChIKey: SUHHWCMRXBCKRN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.77, ALogP 2.76, HBA 5, HBD 2, PSA 90.71, QED 0.67
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1
InChIKey: FUZXTPRZAKOGLL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.83, ALogP 3.24, HBA 5, HBD 1, PSA 67.93, QED 0.72
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1ccc(Cl)cc1
InChIKey: OWEXMEXQPHQESZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.86, ALogP 3.01, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): COCCN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1
InChIKey: DNUXXTPTCFYQTL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.88, ALogP 3.26, HBA 6, HBD 1, PSA 77.16, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1
InChIKey: MTPJGWBSADDMOK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.01, ALogP 2.1, HBA 7, HBD 1, PSA 108.55, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1
InChIKey: HHJIBRQPFCXLAU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491, ALogP 4.23, HBA 7, HBD 1, PSA 97.47, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1
InChIKey: CMQJDWHPTQPLBL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.92, ALogP 2.84, HBA 6, HBD 1, PSA 88.24, QED 0.63
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCCCC3)nc2)c1-c1ccc(Cl)cc1
InChIKey: LFISUXYFCHZUCH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.89, ALogP 4.16, HBA 5, HBD 1, PSA 67.93, QED 0.67
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1ccc2c(c1)OCO2
InChIKey: XPXVRVKVHRDEHT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.43, ALogP 2.09, HBA 8, HBD 1, PSA 95.62, QED 0.65
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cccs1
InChIKey: JUQRCPGWIXRMDG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.45, ALogP 2.42, HBA 7, HBD 1, PSA 77.16, QED 0.7
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1ccsc1
InChIKey: MITVCDGIMGCQME-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.45, ALogP 2.42, HBA 7, HBD 1, PSA 77.16, QED 0.7
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2s1
InChIKey: AHQZICXZDXFSNC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.51, ALogP 3.57, HBA 7, HBD 1, PSA 77.16, QED 0.51
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2o1
InChIKey: KLLNLSPMXXNKJB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.44, ALogP 3.1, HBA 7, HBD 1, PSA 90.3, QED 0.52
Compound (SMILES): CN(C)c1cc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cnc1N1CCOCC1
InChIKey: UHYRTNBFFKNCFX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.5, ALogP 2.15, HBA 9, HBD 1, PSA 98.86, QED 0.61
Compound (SMILES): CN(C)c1cc(N2CCOCC2)ncc1C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2
InChIKey: WBCZNAJOXXLCKM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.5, ALogP 2.15, HBA 9, HBD 1, PSA 98.86, QED 0.61
Compound (SMILES): CC(C)NC(=O)Nc1cc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cnc1N1CCOCC1
InChIKey: MJCCULZGGOJTKZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.55, ALogP 2.62, HBA 9, HBD 3, PSA 136.75, QED 0.46
Compound (SMILES): COCCN(C)c1cc(N2CCOCC2)ncc1C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2
InChIKey: JQFPERQSGOQPBB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 488.55, ALogP 2.17, HBA 10, HBD 1, PSA 108.09, QED 0.52
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: TWHFQQROGAZOCN-TUACAJSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.49, ALogP 4.09, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: UMNQIJNFDZCVLX-HUROMRQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 398.55, ALogP 4.87, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: LRKOPUBXYKHIPM-HNPKZYAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.58, ALogP 5.26, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): CN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: SGSVRERBPLEULM-WWPVKYPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.46, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: HUJCCTOSCFPUOT-HDYLNDSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: OBRHLKNIVAKGEN-HUROMRQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 398.55, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.64
Compound (SMILES): CN1CC[C@]23Cc4nc(N)sc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: LVYYHBPAWFABPE-JCKWVBRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 327.45, ALogP 2.34, HBA 5, HBD 2, PSA 62.38, QED 0.78
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: HBUZKCMRMAMMDZ-YRISNDGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 367.52, ALogP 3.12, HBA 5, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CCC1)C2
InChIKey: LLZGBQVJBUASJT-LRXVAGHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 381.55, ALogP 3.51, HBA 5, HBD 2, PSA 62.38, QED 0.84
Compound (SMILES): CNc1nc(Cl)nc2[nH]cnc12
InChIKey: RIAVUEFUPHOGJY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of human xanthine oxidase
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 183.6, ALogP 1.05, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of human xanthine oxidase
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Nc1ncnc2[nH]ncc12
InChIKey: LHCPRYRLDOSKHK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of human xanthine oxidase
Measurement: IC50 = 30260 nM (pChEMBL 4.519999980926514)
Descriptors: MW 135.13, ALogP -0.06, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Nc1nc2ncnc-2c[nH]1
InChIKey: MWBWWFOAEOYUST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): COc1nc(N)nc2nc[nH]c12
InChIKey: BXJHWYVXLGLDMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 165.16, ALogP -0.06, HBA 5, HBD 2, PSA 89.71, QED 0.62
Compound (SMILES): Nc1nc(Cl)c2nc[nH]c2n1
InChIKey: RYYIULNRIVUMTQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 169.58, ALogP 0.59, HBA 4, HBD 2, PSA 80.48, QED 0.57
Compound (SMILES): Nc1nc(N)c2nc[nH]c2n1
InChIKey: MSSXOMSJDRHRMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of purified Cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis (precipitation at the higher concentration tested)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.15, ALogP -0.48, HBA 5, HBD 3, PSA 106.5, QED 0.47
Compound (SMILES): O=C(CCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1Cl
InChIKey: JHNIHGQVLJOXED-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.36, ALogP 4.92, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(CCCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccccc1Cl
InChIKey: IWYHXBPUSLWDQN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 454.83, ALogP 5.57, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIKey: OXPPQZQGXMOKCK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.88, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2F)CC1)Nc1ccc(Cl)cc1
InChIKey: UXYXOTWBETTYJO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 375.88, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(CCCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1
InChIKey: ABTHZNIDMGCYQA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.88, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2Cl)CC1)Nc1ccc(Cl)cc1
InChIKey: BERGKJMYSFCRGS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.33, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
InChIKey: YJNQSEKYJSADAF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.33, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: XCRLSLAYHVHAOO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.91, ALogP 3.89, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(CCCC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIKey: RNMYKIRTOKRXEZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 387.91, ALogP 3.89, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): O=C(CCCN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIKey: PQACGVZVBISRFG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.91, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(CCCN1CCN(Cc2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1
InChIKey: MTHBTFJQVOZKMT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.36, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
InChIKey: AXRUGMOQNUJNCR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.36, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(Cc2c(F)cccc2Cl)CC1)Nc1ccc(Cl)cc1
InChIKey: MJBDXOPGKSGWDR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 424.35, ALogP 4.67, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C(CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Cl)cc1
InChIKey: WNJGHJSSWCJMGF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 415.92, ALogP 3.61, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: HYPHGMNLWIKEMB-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Competitive inhibition of Glycine max (soybean) 15-lipoxygenase activity using linoleic acid as substrate by Lineweaver-burk plot analysis
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 313.43, ALogP 2.75, HBA 6, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): CCN1CCN(c2nc(C)c3c(n2)Sc2ccccc2N3)CC1
InChIKey: LAQZYTXMCZQREZ-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase using linoleic acid as substrate preincubated for 5 mins followed by substrate addition measuredf after 7 mins by solution A/B solution based assay
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 327.46, ALogP 3.14, HBA 6, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1Cl
InChIKey: YIDSTCHPVRDJTD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.33, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1Cl
InChIKey: GUIKIIGNEJCFOI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 426.77, ALogP 5.19, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIKey: ZCTIKWDKXFRMTQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.36, ALogP 4.54, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1cccc(N2CCN(CCCC(=O)Nc3ccc(Cl)cc3Cl)CC2)c1
InChIKey: NNXFXBWZSUTGEA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.36, ALogP 4.54, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): O=C(CCCN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1Cl
InChIKey: SPKBJLIQPBEEMR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 406.36, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(Cc2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1Cl
InChIKey: RYWNEHSSSQPTOY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 440.8, ALogP 5.18, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): O=C(CCCN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1Cl
InChIKey: NZZDOTMFWBRWNC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.8, ALogP 5.18, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): O=C(CCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(Cl)cc1Cl
InChIKey: BVVUATGQKYXCKQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 475.25, ALogP 5.84, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C(CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Cl)cc1Cl
InChIKey: UZWZRENTPLEXAY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 450.37, ALogP 4.26, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(CCCN1CCN(Cc2c(F)cccc2Cl)CC1)Nc1ccc(Cl)cc1Cl
InChIKey: LSSMUSDFLYRDMT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.79, ALogP 5.32, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(CCCCN1CCN(Cc2cccc(Cl)c2)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: XQSJMNFLLWKGAO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 473.04, ALogP 4.12, HBA 4, HBD 0, PSA 30.03, QED 0.54
Compound (SMILES): O=C(CCCCN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: FTOFGDJLUOLPOE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 473.04, ALogP 4.12, HBA 4, HBD 0, PSA 30.03, QED 0.54
Compound (SMILES): O=C(CCCCN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: DSKUTZVHEXQHAT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.05, ALogP 3.98, HBA 4, HBD 0, PSA 30.03, QED 0.56
Compound (SMILES): O=C(CCCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: BKLTUUCUCWMDJW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel subunit alpha-1G expressed in HEK293 cells assessed as effect on T-type calcium currents by patch clamp method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 489.49, ALogP 4.63, HBA 4, HBD 0, PSA 30.03, QED 0.51
Compound (SMILES): O=C(c1cc2ccccc2o1)c1cc2ccccc2o1
InChIKey: ZLYFWIZGRHGKMM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 262.26, ALogP 4.41, HBA 3, HBD 0, PSA 43.35, QED 0.5
Compound (SMILES): COc1cccc2oc(C(=O)c3cc4c(OC)cccc4o3)cc12
InChIKey: XNVIISAXFPSFKC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.32, ALogP 4.43, HBA 5, HBD 0, PSA 61.81, QED 0.52
Compound (SMILES): COc1ccc2oc(C(=O)c3cc4cc(OC)ccc4o3)cc2c1
InChIKey: HEAUVWMQZFRPLK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.32, ALogP 4.43, HBA 5, HBD 0, PSA 61.81, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4ccc(OC)cc4o3)oc2c1
InChIKey: GLWSZUBTLXLVPC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.32, ALogP 4.43, HBA 5, HBD 0, PSA 61.81, QED 0.52
Compound (SMILES): COc1cccc2cc(C(=O)c3cc4cccc(OC)c4o3)oc12
InChIKey: NJKZFKQLDOVFGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.32, ALogP 4.43, HBA 5, HBD 0, PSA 61.81, QED 0.52
Compound (SMILES): O=C(c1cc2cc(O)ccc2o1)c1cc2cc(O)ccc2o1
InChIKey: TYHFGEDRLCAJMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.26, ALogP 3.82, HBA 5, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): O=C(c1cc2ccc(O)cc2o1)c1cc2ccc(O)cc2o1
InChIKey: RMZPEAFTFQMIEY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 294.26, ALogP 3.82, HBA 5, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): O=C(c1cc2cccc(O)c2o1)c1cc2cccc(O)c2o1
InChIKey: YJWAGWZPHAIDKY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.26, ALogP 3.82, HBA 5, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): CC(=O)Oc1ccc2oc(C(=O)c3cc4cc(OC(C)=O)ccc4o3)cc2c1
InChIKey: UACDZFCKAGJOFV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.34, ALogP 4.26, HBA 7, HBD 0, PSA 95.95, QED 0.3