lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2cnn3ccccc23)n1
InChIKey: QWVDOEJGSQMFKO-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.54, ALogP 3.91, HBA 8, HBD 2, PSA 96.68, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc([S+](C)[O-])c(-c2cnn3ccccc23)n1
InChIKey: WALUXXPDOYDGOU-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 505.6, ALogP 3.34, HBA 9, HBD 2, PSA 119.74, QED 0.26
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: XYZIPKBTOPMPRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal EGFR tyrosine kinase domain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.54, ALogP 4.98, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: BASWGBOBVOPWNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal EGFR tyrosine kinase domain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.96, ALogP 5.33, HBA 5, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: OQEFZDKDXVHSRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal EGFR tyrosine kinase domain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.51, ALogP 4.81, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: YECDMWPRVSKSOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal EGFR tyrosine kinase domain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.54, ALogP 4.68, HBA 6, HBD 2, PSA 77.41, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: BEFVJTSMLGHNEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal EGFR tyrosine kinase domain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.52, ALogP 4.67, HBA 5, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): CCc1sc(-c2cc(F)cc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: HGTYIESKNDANJV-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.46, ALogP 3.9, HBA 7, HBD 2, PSA 90.71, QED 0.52
Compound (SMILES): CCc1sc(-c2ccc(F)cc2)nc1CSc1nc(N)cc(N)n1
InChIKey: DJZCMFDRMBCUHE-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.47, ALogP 3.76, HBA 7, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): O=C(c1ccc(C(=O)N2CC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: JAIDOADOAGVPHM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.56, ALogP 2.31, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: WJQHQKIHBYLYIP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.59, ALogP 2.7, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIKey: SPLUBTFHLUTBEU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 412.58, ALogP 2.6, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: MKARHKYZRAPRFF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 396.54, ALogP 1.82, HBA 4, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NEPFACRPABARFH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.56, ALogP 2.21, HBA 4, HBD 1, PSA 55.89, QED 0.83
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC3(CCNC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: TUICSVNZJCNGID-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.59, ALogP 2.6, HBA 4, HBD 1, PSA 55.89, QED 0.81
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CNCC3C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: HPOLXXAPUZXKSU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.54, ALogP 1.68, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN1CCN2CC(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2C1
InChIKey: XJDDEFAOESHKGJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.6, ALogP 1.51, HBA 5, HBD 1, PSA 59.13, QED 0.77
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCC(N3CCCC3)CC2)cc1)N1CCCC(N2CCCC2)CC1
InChIKey: CZDTWWIDKSJJCN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CCC(C2)C3N2CCCC2)cc1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: ABHPHENAXTYOLN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 490.69, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCC3)CC2)cc1)N1CCC(N2CCC2)CC1
InChIKey: UAZNMBLSWRXTOZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 7400 nM (pChEMBL 5.13100004196167)
Descriptors: MW 410.56, ALogP 2.31, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1)N1CCC(C2CCCN2)CC1
InChIKey: HTEPOQOWHCXEIX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 2.9, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CN1CCCC1C1CCN(C(=O)c2ccc(C(=O)N3CCC(C4CCCN4C)CC3)cc2)CC1
InChIKey: QXLVRTXUBXODOO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HOUMUCTZMMLNTR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N(C)C)CC3)cc2)CC1
InChIKey: PYZMHDRTHUISPZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.54, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)nc1)N1CCC(N2CCCC2)CC1
InChIKey: WSDUTOYHLVENGI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.6, ALogP 2.48, HBA 5, HBD 0, PSA 59.99, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: NONWCDXEYNQQEC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 517.51, ALogP 3.85, HBA 4, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1)N1CCC(N2CCCC2)CC1
InChIKey: CBIKBQZFFZTRHZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 483.61, ALogP 3, HBA 6, HBD 0, PSA 90.24, QED 0.47
Compound (SMILES): Nc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: KTJRRGSBWCVPRP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.63, ALogP 2.67, HBA 5, HBD 1, PSA 73.12, QED 0.71
Compound (SMILES): O=C(c1ccccc1C(=O)N1CCC(N2CCCC2)CC1)N1CCC(N2CCCC2)CC1
InChIKey: ISABJSIQAAPABZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(C(=O)N2CCC(N3CCCC3)CC2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OBTXWVRLLMDZSD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.87, ALogP 3.79, HBA 6, HBD 0, PSA 70.65, QED 0.48
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: MQRCIGKVFFUBDE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.67, ALogP 2.64, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): O=C(c1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: QVFQGWUDJLAMFR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.61, ALogP 3.45, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): O=C(c1ccc(CN2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: LDRBWBBFEDKOAF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.63, ALogP 3.45, HBA 4, HBD 0, PSA 30.03, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YEDGTWCJNTXURV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.48, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCCC2)CC1
InChIKey: WZJZTPNAPQQIOB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RPPFMIBFVHTWMX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.62, ALogP 2.32, HBA 5, HBD 0, PSA 56.33, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCCC2)CC1
InChIKey: ZVUXBUCOYMGOPB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.66, ALogP 4.82, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1
InChIKey: YGOZJLJJKHNOBJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 2.55, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): C[N+]1(C2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CCCC1
InChIKey: KORFLEZCHHHWRG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.65, ALogP 3.23, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCN2)CC1
InChIKey: MRJXKLSRXVQNLQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 2.99, HBA 4, HBD 1, PSA 55.89, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCNCC2)CC1
InChIKey: HBENUOUZAKVLTQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.24, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(C3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NZTCAQVBEQXBEV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CN1CCC(N2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CC1
InChIKey: TYNRILSGOVJYPH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.66, ALogP 2.24, HBA 5, HBD 0, PSA 50.34, QED 0.68
Compound (SMILES): CC(C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1)N1CCN(C)CC1
InChIKey: FXWBIHHMEPMHME-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.71, ALogP 2.88, HBA 5, HBD 0, PSA 50.34, QED 0.63
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CCC(C2)C3N2CCCC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: ZSXORKUYHHTRMO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.65, ALogP 3.33, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCCC(N2CCCC2)CC1
InChIKey: HJRRVFVKTJZBCD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.48, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1)N1CCC(N2CCCC2)CC1
InChIKey: UGRLOOWORYVTGW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: HIWUTKCNKODAMJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12
InChIKey: XXMITAGGDYBPQV-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.71, ALogP 4.25, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): CCc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12
InChIKey: DLJFLRQDOOKMOE-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.74, ALogP 4.51, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): O=c1oc2ccccc2cc1Oc1ccc(Cl)cc1O
InChIKey: VRURIGLSSRKEAF-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.69, ALogP 3.94, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): O=c1oc2ccc(O)cc2cc1Oc1ccc(Cl)cc1O
InChIKey: HGFHMGGXYRDFQV-UHFFFAOYSA-N
Target: 3-oxoacyl-(Acyl-carrier protein) reductase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I2S7
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FabG using acetoacetyl-CoA as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.68, ALogP 3.65, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=c1oc2cc(O)ccc2cc1Oc1ccc(Cl)cc1O
InChIKey: UBCXCRQXPSAIBV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 304.68, ALogP 3.65, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=c1oc2cc(O)cc(O)c2cc1Oc1ccc(Cl)cc1O
InChIKey: QEXPDJKNKGCCQV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.68, ALogP 3.36, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2O)c(=O)oc2ccccc12
InChIKey: JNMHBGWRGLGZCE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.71, ALogP 4.25, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2O)c(=O)oc2cc(O)ccc12
InChIKey: MFRYUVDJQGAJGO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.71, ALogP 3.96, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(Oc2ccc(Cl)cc2O)cc1
InChIKey: BZJXXFIWFPPGAH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of recombinant Plasmodium falciparum FabZ using crotonoyl-CoA as substrate after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.78, ALogP 5.32, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): CCc1sc(-c2cccc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: PGSNKNSEKULUSP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 361.47, ALogP 3.76, HBA 7, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: FZFMUZLLFBZGTQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.58, ALogP 4.37, HBA 9, HBD 2, PSA 109.17, QED 0.35
Compound (SMILES): CCCc1sc(-c2cc(F)cc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: PUAKSLNEMOBIAN-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.49, ALogP 4.29, HBA 7, HBD 2, PSA 90.71, QED 0.48
Compound (SMILES): CCCc1sc(-c2ccc(F)cc2)nc1CSc1nc(N)cc(N)n1
InChIKey: GMNPWJZAPHFRPQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 375.5, ALogP 4.15, HBA 7, HBD 2, PSA 90.71, QED 0.5
Compound (SMILES): CCCc1sc(-c2cccc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: NAYQDORSLYPJGM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 375.5, ALogP 4.15, HBA 7, HBD 2, PSA 90.71, QED 0.5
Compound (SMILES): CCCc1sc(-c2cccc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: ULNBDBXWVRBZMV-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK by steady-state kinetic assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 494.67, ALogP 2.94, HBA 10, HBD 3, PSA 146.11, QED 0.21
Compound (SMILES): CCCc1sc(-c2ccc(OCCO)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: SVAHOUYXRPNIPY-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 477.61, ALogP 2.75, HBA 11, HBD 4, PSA 149.63, QED 0.23
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: UFTDEMPMKXDHOK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK by steady-state kinetic assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.53, ALogP 3.72, HBA 9, HBD 3, PSA 120.17, QED 0.4
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: IFMIBDOPTYIDDA-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK by steady-state kinetic assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.59, ALogP 3.39, HBA 10, HBD 3, PSA 129.4, QED 0.32
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: PWASXBOUTAWHOZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 475.64, ALogP 4.17, HBA 10, HBD 3, PSA 129.4, QED 0.29
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: VWMTUHOSEYDVPP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 524.69, ALogP 2.95, HBA 11, HBD 3, PSA 155.34, QED 0.18
Compound (SMILES): COc1cc(-c2nc(CSc3nc(N)cc(N)n3)cs2)ccc1OCCF
InChIKey: LPTBMNXWFIALPF-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 407.5, ALogP 3.41, HBA 9, HBD 2, PSA 109.17, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
InChIKey: ZWMGIFUNVAXYGP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.5, ALogP 3.41, HBA 9, HBD 2, PSA 109.17, QED 0.43
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
InChIKey: BNOTWTVEHQVVPB-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 421.52, ALogP 3.8, HBA 9, HBD 2, PSA 109.17, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
InChIKey: SRIDSFQJRQXNNM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2381 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.5, ALogP 3.71, HBA 8, HBD 2, PSA 99.94, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCCF
InChIKey: NSUSCUNUJRIUCF-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.52, ALogP 3.8, HBA 9, HBD 2, PSA 109.17, QED 0.3
Compound (SMILES): COc1ccc(OCCF)cc1-c1nc(CSc2nc(N)cc(N)n2)cs1
InChIKey: SRLYIRNLNHQPDO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 407.5, ALogP 3.41, HBA 9, HBD 2, PSA 109.17, QED 0.43
Compound (SMILES): COc1cc(OCCF)ccc1-c1nc(CSc2nc(N)cc(N)n2)cs1
InChIKey: GHZGXBQKFQIGOX-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 5469 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.5, ALogP 3.41, HBA 9, HBD 2, PSA 109.17, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)cc1OCCF
InChIKey: KKVXVGPJAGIJNR-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.52, ALogP 3.72, HBA 9, HBD 2, PSA 109.17, QED 0.42
Compound (SMILES): Cc1sc(-c2cc(F)cc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: VGNDHAUFLCEVQG-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.43, ALogP 3.64, HBA 7, HBD 2, PSA 90.71, QED 0.54
Compound (SMILES): Cc1sc(-c2ccc(F)cc2)nc1CSc1nc(N)cc(N)n1
InChIKey: LWESMNPRSLTMHN-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.44, ALogP 3.5, HBA 7, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): Cc1sc(-c2cccc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: UUEHBZHEAXGUBO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 347.44, ALogP 3.5, HBA 7, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): COc1cc(-c2nc(CSc3nc(N)nc(N)n3)cs2)ccc1OCCF
InChIKey: WHEQXLIIKBZBJO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 408.48, ALogP 2.81, HBA 10, HBD 2, PSA 122.06, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCF
InChIKey: FVRJKZRZXMHQPD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.48, ALogP 2.81, HBA 10, HBD 2, PSA 122.06, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCF
InChIKey: BBKFVYOTSUWKHN-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 1226 nM (pChEMBL 5.909999847412109)
Descriptors: MW 422.51, ALogP 3.2, HBA 10, HBD 2, PSA 122.06, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCF
InChIKey: FGBZARCXSQNTGQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 3201 nM (pChEMBL 5.5)
Descriptors: MW 392.49, ALogP 3.11, HBA 9, HBD 2, PSA 112.83, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCCF
InChIKey: NWPMIIVJFOGBIC-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 422.51, ALogP 3.2, HBA 10, HBD 2, PSA 122.06, QED 0.4
Compound (SMILES): COc1ccc(OCCF)cc1-c1nc(CSc2nc(N)nc(N)n2)cs1
InChIKey: YQQYHVCCFDLDIQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.48, ALogP 2.81, HBA 10, HBD 2, PSA 122.06, QED 0.54
Compound (SMILES): CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: BLYJASYJWHXVPZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.55, ALogP 3.98, HBA 9, HBD 2, PSA 109.17, QED 0.38
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1CC1CC1
InChIKey: UNKXYDTXEVFSAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 314.41, ALogP 3.13, HBA 4, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1CC1CCOCC1
InChIKey: AKROTTPUGAYNBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.46, ALogP 3.15, HBA 5, HBD 0, PSA 51.66, QED 0.82
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccc(F)cc1
InChIKey: WGPTWSWAWPQOGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.41, ALogP 4.06, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccc(F)cc1F
InChIKey: JKEBAKOBVOSNMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.4, ALogP 4.2, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1c2sc(COc3ccccc3F)nc2CCN1c1ccc(F)cc1
InChIKey: PDNKIKDJRLUOME-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.4, ALogP 4.2, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1c2sc(COc3cccc(F)c3)nc2CCN1c1ccc(F)cc1
InChIKey: GNTHMLNKEUQGGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.4, ALogP 4.2, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1c2sc(COc3ccc(F)cc3)nc2CCN1c1ccc(F)cc1
InChIKey: FUKYFQPZXXJKKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 372.4, ALogP 4.2, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccccn1
InChIKey: NVOOWUNLHYTMSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 337.4, ALogP 3.32, HBA 5, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1cccnc1
InChIKey: PJXGTGOFTCTPNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 337.4, ALogP 3.32, HBA 5, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccncc1
InChIKey: CPTTUNDKSIZMSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 337.4, ALogP 3.32, HBA 5, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ccc(F)cn1
InChIKey: YQLODSOBLZJRDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.39, ALogP 3.46, HBA 5, HBD 0, PSA 55.32, QED 0.72
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1c1ncccc1F
InChIKey: UADKFXNLQXRAQV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.39, ALogP 3.46, HBA 5, HBD 0, PSA 55.32, QED 0.72
Compound (SMILES): CN1CCc2nc(OCc3ccccc3)sc2C1=O
InChIKey: NGFLLXYHUZXLSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 274.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1c2sc(OCc3ccccc3)nc2CCN1c1ccc(F)cc1
InChIKey: ZYFKTOSKEONTMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.41, ALogP 4.06, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: AOOAPFRKSGWOER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 274.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): CCN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: NYPIUPDLYFZFBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.37, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC(C)N1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: NGXZHBZEXOPVGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.4, ALogP 3.13, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): COCCN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: WRFRNSSJAODSHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.4, ALogP 2.37, HBA 5, HBD 0, PSA 51.66, QED 0.82
Compound (SMILES): O=C1c2sc(COc3ccccc3)nc2CCN1C1CC1
InChIKey: XXVICTWJFBFLSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 300.38, ALogP 2.88, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccc3)sc21
InChIKey: SZGKTGVROKLYCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGlu7 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.33, ALogP 3.06, HBA 3, HBD 0, PSA 29.96, QED 0.68
Compound (SMILES): CC(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZWTCGJWGJMGWIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.53, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZWTCGJWGJMGWIM-KESSSICBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki > 4166 nM (pChEMBL 5.380000114440918)
Descriptors: MW 457.53, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C)(C(=O)Nn1nccn1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: PREVNECIRYAHQM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.51, ALogP 4.68, HBA 6, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): CC(C)(C(=O)Nn1ncnn1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: OESFERYPBFGTGP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.5, ALogP 4.08, HBA 7, HBD 1, PSA 90.52, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)s1
InChIKey: TWYRESCAPFFEFD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.6, ALogP 6.73, HBA 5, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): Cc1csc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)n1
InChIKey: JFLPTBNGLMBWPI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.6, ALogP 6.73, HBA 5, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): Cc1nnc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)s1
InChIKey: ZEVKSTGBOPMYLM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.59, ALogP 6.12, HBA 6, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(c1)C=NC2CCCO
InChIKey: IFAUSAHPYXLUAK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.57, ALogP 4.58, HBA 6, HBD 2, PSA 87.47, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2Cc2ccccc2)c1
InChIKey: JJJXMWVSBHMOBI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.6, ALogP 5.73, HBA 6, HBD 1, PSA 72.7, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2CCc2ccccc2)c1
InChIKey: OCMRCJPZHDSKAM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.63, ALogP 5.93, HBA 6, HBD 1, PSA 72.7, QED 0.3
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2C2CCCCCC2)c1
InChIKey: WIRCDWBPRJBJPE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 473.65, ALogP 6.58, HBA 6, HBD 1, PSA 72.7, QED 0.32