lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2cccnc2)o1
InChIKey: FENJHNQEXSOWIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.48, ALogP 3.44, HBA 8, HBD 1, PSA 106.27, QED 0.53
Compound (SMILES): CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIKey: MTANEHIKUNKVBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 1047.2 nM (pChEMBL 5.980000019073486)
Descriptors: MW 501.51, ALogP 4.27, HBA 7, HBD 1, PSA 93.38, QED 0.47
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2ccccc2)o1
InChIKey: PGJSPBWDSQONLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.49, ALogP 4.04, HBA 7, HBD 1, PSA 93.38, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(C2CC2)o1
InChIKey: SVNXFSNLYHVJLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 3.25, HBA 7, HBD 1, PSA 93.38, QED 0.68
Compound (SMILES): CCOC(=O)C(CC)(CC)NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1
InChIKey: VSSHUDIXCXMKSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.54, ALogP 4.38, HBA 5, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CC(C)(OC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1)c1cc(N)on1
InChIKey: DHKPUFSJXNHFGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.46, ALogP 4.19, HBA 7, HBD 1, PSA 100.47, QED 0.71
Compound (SMILES): COCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
InChIKey: GHVRZHSSLXEEAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 457.57, ALogP 4.71, HBA 7, HBD 1, PSA 95.71, QED 0.46
Compound (SMILES): CCOCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
InChIKey: WSDYEBITFNEXBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 471.6, ALogP 5.1, HBA 7, HBD 1, PSA 95.71, QED 0.41
Compound (SMILES): CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1
InChIKey: FXPPWHQZVZRKJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 403.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.57, ALogP 5.47, HBA 6, HBD 1, PSA 90.14, QED 0.44
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ncn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: IFZYMCHDYMUGNV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) transfected in 293T cells assessed as autophosporylated level by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5nnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: AEXYDYPBGQQOMN-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) transfected in 293T cells assessed as autophosporylated level by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 579.54, ALogP 6.48, HBA 9, HBD 1, PSA 99.75, QED 0.23
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cn(-c6ccccc6)nc5C(F)(F)F)cc4F)c3s2)c1
InChIKey: CSHKPXBUKCDALG-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) transfected in 293T cells assessed as autophosporylated level by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccc(F)cc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: FGJHVCDRNKYQFS-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) transfected in 293T cells assessed as autophosporylated level by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 596.54, ALogP 7.22, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): CN(C(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
InChIKey: IUTCFJHADZKYIN-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) transfected in 293T cells assessed as autophosporylated level by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 592.58, ALogP 7.11, HBA 8, HBD 0, PSA 78.07, QED 0.19
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: AXBDRFACJXFODH-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 411.84, ALogP 3.89, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(OC)cc2)c2ccccc2c1=O
InChIKey: XDMSLVGLWUVLII-MTJSOVHGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 407.42, ALogP 3.25, HBA 7, HBD 1, PSA 94.83, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIKey: QWECZBREVBCTCX-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 422.39, ALogP 3.15, HBA 8, HBD 1, PSA 128.74, QED 0.15
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(Cl)cccc2Cl)c2ccccc2c1=O
InChIKey: ZHFWYUVCCMCTNX-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.29, ALogP 4.54, HBA 6, HBD 1, PSA 85.6, QED 0.26
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O
InChIKey: CEDKMTAVGKVXIE-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 429.83, ALogP 4.03, HBA 6, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: QWEZWEWKCUNZJG-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.34, ALogP 2.76, HBA 5, HBD 2, PSA 96.6, QED 0.42
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2ccccc2c1=O
InChIKey: OUOKKABEASKAHZ-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 2, PSA 96.6, QED 0.41
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: IYMHJOBWAFXAAI-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.79, ALogP 3.41, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: PCIBYKRKILQVKS-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.34, ALogP 2.46, HBA 6, HBD 3, PSA 116.83, QED 0.36
Compound (SMILES): COc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: NGSHUNXXQUNUDS-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 379.37, ALogP 2.77, HBA 6, HBD 2, PSA 105.83, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIKey: ZJSYIYAMRGJONO-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.34, ALogP 2.67, HBA 7, HBD 2, PSA 139.74, QED 0.22
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2F)c2ccccc2c1=O
InChIKey: TWWLJWGXKQAITK-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2F)c2ccccc2c1=O
InChIKey: VYCOFVNCONTKAD-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIKey: FVNBSBGNENHAFN-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(F)c2)c2ccccc2c1=O
InChIKey: VXMMHPAQXRLXQI-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIKey: XIEAAEPQZDTNIR-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.23, ALogP 4.07, HBA 5, HBD 2, PSA 96.6, QED 0.37
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2c(Cl)cccc2Cl)c2ccccc2c1=O
InChIKey: XGTWITMCYZSCAI-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.23, ALogP 4.07, HBA 5, HBD 2, PSA 96.6, QED 0.37
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)c(C)c1
InChIKey: XZSKWABEXBTNNF-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 377.4, ALogP 3.38, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): Cc1cc(C)cc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)c1
InChIKey: BJCRICJDXJXSSZ-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.4, ALogP 3.38, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O
InChIKey: REFNAZZRMUJXTD-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2ccccc2c1=O
InChIKey: HQAWTGBUKBGURL-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2c(Cl)cccc2c1=O
InChIKey: IVERODHAYRWQDN-IDUWFGFVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.22, ALogP 4.2, HBA 5, HBD 2, PSA 96.6, QED 0.36
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2c(Cl)cccc2c1=O
InChIKey: HXBVMAXHBKSTBQ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc3ccccc3c2)c2ccccc2c1=O
InChIKey: LGACXGZDIOSTNS-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 < 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 399.4, ALogP 3.91, HBA 5, HBD 2, PSA 96.6, QED 0.3
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc3ccccc3n2)c2ccccc2c1=O
InChIKey: QAQNRWAJNSDKLQ-NHDPSOOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.39, ALogP 3.31, HBA 6, HBD 2, PSA 109.49, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: VWCZQZNHWPQZGT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 298.39, ALogP 4.01, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): Cc1noc(C)c1-c1cc2c(cc1Cl)NC(C)(C)C(=O)C2(C)C
InChIKey: WOYXGESYPYMTAQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 332.83, ALogP 4.66, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: YCRPDBNNDVYMBL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 338.45, ALogP 4.5, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1CCCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: NCKMIPZAZKMFMA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.48, ALogP 4.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1OCO3)NC(C)(C)C(=O)C2(C)C
InChIKey: KQQINBWYAPFPKH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.4, ALogP 3.74, HBA 6, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): Cc1cnn(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: BTRXGQKMYXIYJJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 337.47, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1ncn(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: VSPHYHKTPNTWDM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.47, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccc4nccn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: NULJELQRMSFKRP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 359.47, ALogP 4.54, HBA 4, HBD 1, PSA 46.4, QED 0.69
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccn4nccc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: OXEAJAPLCUXMPI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.47, ALogP 4.54, HBA 4, HBD 1, PSA 46.4, QED 0.69
Compound (SMILES): CC1(C)Nc2c(cc(-c3cncc4nccn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: JUFCLSXJMQEBLB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccc4nncn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: KBFFQQCDKBTNHR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3ccnc4ncccc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: FTBHWGQLEZPPMF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 371.48, ALogP 4.84, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2
InChIKey: GJQYFVVJUBJBIA-OGUMRPJFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 566.6, ALogP 5.05, HBA 10, HBD 0, PSA 100.14, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NECCTVFNAYKBCX-JPYFANRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 596.63, ALogP 5.06, HBA 11, HBD 0, PSA 109.37, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c1)C2
InChIKey: PADLVMZGAOPLPG-QQQYIWAASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 703.72, ALogP 6.44, HBA 11, HBD 1, PSA 129.24, QED 0.12
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: HYIPBGSVFCLHGF-DFHZLNFVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing paclitaxel resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 733.74, ALogP 6.45, HBA 12, HBD 1, PSA 138.47, QED 0.11
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(O)cc12
InChIKey: DTGBXECCBCNBEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 210.2, ALogP 1.69, HBA 4, HBD 2, PSA 85.59, QED 0.59
Compound (SMILES): CCNc1cnc2[nH]c3cnc(C#N)cc3c2c1
InChIKey: KXBKUUKYZODBMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 1792 nM (pChEMBL 5.75)
Descriptors: MW 237.27, ALogP 2.41, HBA 4, HBD 2, PSA 77.39, QED 0.72
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: MIEQIOYZKJJFLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 355.4, ALogP 3.49, HBA 5, HBD 1, PSA 77.83, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccc3O)cc12
InChIKey: NMTUQTHXOJLRMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.29, ALogP 3.36, HBA 4, HBD 2, PSA 85.59, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1
InChIKey: QBZYUGXSSSASTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 327.35, ALogP 3.61, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CO)cc3)cc12
InChIKey: XKMUUDTXUUXZNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 300.32, ALogP 3.14, HBA 4, HBD 2, PSA 85.59, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(CO)c3)cc12
InChIKey: UKGSDNPQGGCVHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 300.32, ALogP 3.14, HBA 4, HBD 2, PSA 85.59, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccoc3)cc12
InChIKey: KZSZKBQXNVVBFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 260.26, ALogP 3.24, HBA 4, HBD 1, PSA 78.5, QED 0.57
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccs3)cc12
InChIKey: ZIPOVAOQUWRKDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 276.32, ALogP 3.71, HBA 4, HBD 1, PSA 65.36, QED 0.58
Compound (SMILES): Cn1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)n1
InChIKey: WXUPCRPVPCSKHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.29, ALogP 2.38, HBA 5, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ncc[nH]3)cc12
InChIKey: NDLWAVWPZSWZDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 260.26, ALogP 2.37, HBA 4, HBD 2, PSA 94.04, QED 0.55
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccn3)cc12
InChIKey: AVKICMQLTOCMGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.28, ALogP 3.04, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccnc3)cc12
InChIKey: TXOCOARONBTPPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.28, ALogP 3.04, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccncc3)cc12
InChIKey: YINXIUHFNQEYDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.28, ALogP 3.04, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1
InChIKey: DKBADOYJGAGSRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 368.44, ALogP 3.4, HBA 5, HBD 1, PSA 71.84, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: PPYHOOZGDDPLKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 367.46, ALogP 4.64, HBA 4, HBD 1, PSA 68.6, QED 0.57
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1
InChIKey: JUFWFSABMFTGBO-CALCHBBNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 395.51, ALogP 5.41, HBA 4, HBD 1, PSA 68.6, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H](C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1
InChIKey: WWFGJJXAAWQFJQ-CALCHBBNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.51, ALogP 5.13, HBA 4, HBD 1, PSA 68.6, QED 0.52
Compound (SMILES): CC1(C)CCCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1
InChIKey: KOGFSINKMHAXKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.51, ALogP 5.27, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): CC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1
InChIKey: ULFLYJAOFSSHLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 395.51, ALogP 5.27, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): CC(C)(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1
InChIKey: SQRYUJGAQGHMFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.51, ALogP 5.37, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(O)CC4)cc3)cc12
InChIKey: LSYSMDIKAFQRRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.46, ALogP 3.61, HBA 5, HBD 2, PSA 88.83, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12
InChIKey: IXIKZBWGIPPSBJ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 383.46, ALogP 3.61, HBA 5, HBD 2, PSA 88.83, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(F)CC4)cc3)cc12
InChIKey: TUYLVERIWIAINX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.45, ALogP 4.58, HBA 4, HBD 1, PSA 68.6, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C#N)CC4)cc3)cc12
InChIKey: JSXCSUSMRGBMGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.47, ALogP 4.39, HBA 5, HBD 1, PSA 92.39, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: SDQRYPMSEJDQLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 369.43, ALogP 3.48, HBA 5, HBD 1, PSA 77.83, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC5(CC4)COC5)cc3)cc12
InChIKey: RWFYAMVEFZZVDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 409.49, ALogP 4.26, HBA 5, HBD 1, PSA 77.83, QED 0.55
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)nc3)cc12
InChIKey: BOIVMJXJOVNQQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 368.44, ALogP 4.03, HBA 5, HBD 1, PSA 81.49, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12
InChIKey: MBPIPVLDYQCJKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.47, ALogP 4.09, HBA 6, HBD 1, PSA 81.49, QED 0.58
Compound (SMILES): CCN1CCc2cc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)ccc2C1
InChIKey: XWNUTLMQEJHZAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.43, ALogP 4.03, HBA 4, HBD 1, PSA 68.6, QED 0.59
Compound (SMILES): CCN1CCc2sc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2C1
InChIKey: GCSYCHSHITWPIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.46, ALogP 4.09, HBA 5, HBD 1, PSA 68.6, QED 0.59
Compound (SMILES): c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: AGJHYDCWZUUFAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.45, ALogP 4.76, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): NC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: CJNHSOPFLMXKDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.47, ALogP 3.86, HBA 4, HBD 2, PSA 87.9, QED 0.56
Compound (SMILES): CCNC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: YKQWVJVJXZIDGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.53, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): COc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: YXEHPUNPSRNFKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.47, ALogP 4.77, HBA 4, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): OCc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: MUWHBCPTIZWOPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.47, ALogP 4.26, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)o1
InChIKey: HFRNGSUSVIONOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 409.49, ALogP 5.42, HBA 5, HBD 1, PSA 70.84, QED 0.43
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)s1
InChIKey: FQUTYOZUGJMHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.56, ALogP 5.89, HBA 5, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): c1nnc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)o1
InChIKey: HKQUHJFCVOBXLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 410.48, ALogP 4.81, HBA 6, HBD 1, PSA 83.73, QED 0.46
Compound (SMILES): c1cc(-c2cnc3[nH]c4cnc(-c5cnoc5)cc4c3c2)ccc1CN1CCCCC1
InChIKey: OLGDXFNGTFBOPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 409.49, ALogP 5.42, HBA 5, HBD 1, PSA 70.84, QED 0.43
Compound (SMILES): Cn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: PAGGEPNXUBSPSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.54, ALogP 5.16, HBA 5, HBD 1, PSA 62.63, QED 0.43
Compound (SMILES): c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)c1
InChIKey: MJGVCCPVNPTNCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.53, ALogP 5.83, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): c1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)ccn1
InChIKey: IANXMZMJBKUVLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.53, ALogP 5.83, HBA 4, HBD 1, PSA 57.7, QED 0.4