lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MZEOSVPWMSEFPW-XYCDVDSTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]INCB3344 from human CCR2 receptor expressed in human U2OS cell membranes assessed as association and dissociation of radioligand
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 577.6, ALogP 3.2, HBA 7, HBD 3, PSA 109.36, QED 0.44
Compound (SMILES): O=C(c1c(F)c(F)c(C(=O)N2CCC(N3CCCC3)CC2)c(F)c1F)N1CCC(N2CCCC2)CC1
InChIKey: FXJZBQCICDTLDO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.58, ALogP 3.64, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: GYLLVMCMBGNTPI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.67, ALogP 3.7, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c2ccccc12)N1CCC(N2CCCC2)CC1
InChIKey: DHHJYZJPDYGXTE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2c1)N1CCC(N2CCCC2)CC1
InChIKey: PNOFHNWKTSYJQI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)o1)N1CCC(N2CCCC2)CC1
InChIKey: CWHSXVLZCSVPNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 428.58, ALogP 2.68, HBA 5, HBD 0, PSA 60.24, QED 0.74
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)N1CCC(N2CCCC2)CC1
InChIKey: DXYZHMYQVXITLW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 444.65, ALogP 3.15, HBA 5, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OVRNYUBVMFXXBA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 543.76, ALogP 4.7, HBA 5, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Cc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: IQFNTVZARNOVIR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 528.74, ALogP 4.68, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Oc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: ZLXWPCBVLILWIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 530.71, ALogP 4.88, HBA 5, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(-c2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: MDMZPCZMVQJPHJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.71, ALogP 4.75, HBA 4, HBD 0, PSA 47.1, QED 0.58
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: OWGLFIKZKQOYHZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccc(Br)c1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: YMTXFWXRZYKGBA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.3, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(C2CCCN2)CC1
InChIKey: RPINHMYGNWFDJA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1
InChIKey: WLYODYRGAADTOM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.6, ALogP 3.97, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CC5CCC(C4)C5N4CCCC4)cc3)cc2C1
InChIKey: ZBQHGPSGVFGJFB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.63, ALogP 4.22, HBA 4, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1
InChIKey: OBWFOTDCVMCZMZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.6, ALogP 3.88, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3Nc3ccccc3)cc2C1
InChIKey: BKWGSIZDACKFHE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)c(Nc4ccccc4)c3)cc2C1
InChIKey: DRWIINODRIXUJU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
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 L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
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: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1788 nM (pChEMBL 5.75)
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: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1645 nM (pChEMBL 5.78000020980835)
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: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
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: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
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: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 428.52, ALogP 4.67, HBA 5, HBD 2, PSA 68.18, QED 0.45
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 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 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 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIKey: FZFMUZLLFBZGTQ-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 = 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(-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 assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
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: Apparent inhibition of human dCK by steady-state kinetic assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
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 assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
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: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
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: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.69, ALogP 2.95, HBA 11, HBD 3, PSA 155.34, QED 0.18
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)cc1OCCF
InChIKey: KKVXVGPJAGIJNR-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.52, ALogP 3.72, HBA 9, HBD 2, PSA 109.17, QED 0.42
Compound (SMILES): CN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: AOOAPFRKSGWOER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccc3)sc21
InChIKey: SZGKTGVROKLYCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of human mGlu8 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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: 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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 457.53, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.37
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: 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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.65, ALogP 6.58, HBA 6, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): CCCC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nncs1
InChIKey: MATZYFFMBFOOKH-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.54, ALogP 5.56, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FDLMKWSBXUFRMN-XMMPIXPASA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.57, ALogP 6.42, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(Cl)cc2)c1
InChIKey: NDQPXLMAPGHANG-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.02, ALogP 6.33, HBA 6, HBD 1, PSA 72.7, QED 0.3
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2cccnc2)c1
InChIKey: YLOJGRMFEXERSE-QFIPXVFZSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2cccnc2)c1
InChIKey: YLOJGRMFEXERSE-JOCHJYFZSA-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 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccncc2)c1
InChIKey: RYWGQPKLQZKRJY-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): COc1cccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)c1
InChIKey: QIYCLOMEAXWJNF-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 483.6, ALogP 5.68, HBA 7, HBD 1, PSA 81.93, QED 0.32
Compound (SMILES): COc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)cc1
InChIKey: BGOUNSHKRYHRQD-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 483.6, ALogP 5.68, HBA 7, HBD 1, PSA 81.93, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(O)cc2)c1
InChIKey: NAFXLUWFSJIQSI-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 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.57, ALogP 5.38, HBA 7, HBD 2, PSA 92.93, QED 0.35
Compound (SMILES): CC(C)n1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: WTJASENCWHVHKR-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.55, ALogP 5.27, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CC(C)Cn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: YYYPJKKPSYEOMG-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.58, ALogP 5.34, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CC(C)CCn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: MKMHNAUURYWFJM-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.61, ALogP 5.73, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2CCO)c1
InChIKey: YSHQSLYXKDEJNB-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.53, ALogP 3.68, HBA 7, HBD 2, PSA 92.93, QED 0.47
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: QVPPKBMLWHQBMA-KRWDZBQOSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.47, ALogP 4.21, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: QVPPKBMLWHQBMA-QGZVFWFLSA-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 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.47, ALogP 4.21, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-HSZRJFAPSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FDLMKWSBXUFRMN-DEOSSOPVSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 470.57, ALogP 6.42, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: BUCKSSXJIHVQBK-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.59, ALogP 3.7, HBA 6, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncc(C)cn5)ccc42)C3)nc1
InChIKey: SEGKTHKDKIHNOM-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: TWOGVSMCVZUIJI-FRALDWEZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.57, ALogP 1.95, HBA 10, HBD 4, PSA 138.72, QED 0.37
Compound (SMILES): COc1cc(F)c2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: OCZXFLPYVJPVBO-KDBXJUNGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.58, ALogP 2.55, HBA 9, HBD 4, PSA 125.83, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: HPAZHEGIKZGDCM-VGRWIXQOSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: NBVFLYCKGZUYNY-NYIVEISTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: VQIOYVHLFZXJKX-LHGREFERSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.5, ALogP 1.68, HBA 10, HBD 3, PSA 128.08, QED 0.45
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIKey: DGQXHLCSQRKIHE-LHGREFERSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.57, ALogP 2.39, HBA 10, HBD 3, PSA 118.85, QED 0.44
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: STJYMKNNSABJJZ-SQRPBOIWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 503.56, ALogP 1.78, HBA 11, HBD 3, PSA 131.74, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ZFHGPRXWTHXFEG-LHGREFERSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.5, ALogP 1.68, HBA 10, HBD 3, PSA 128.08, QED 0.45
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIKey: DRXUTILJOGAOMV-LHGREFERSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.57, ALogP 2.39, HBA 10, HBD 3, PSA 118.85, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: VRARNXIVPHOALP-SQRPBOIWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.56, ALogP 1.78, HBA 11, HBD 3, PSA 131.74, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1
InChIKey: WTWWYEPNQHNZPG-SQRPBOIWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 487.49, ALogP 1.07, HBA 11, HBD 3, PSA 140.97, QED 0.44