lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC(C)C)cc1
InChIKey: ZCVWOQXWVVWZCA-SFHVURJKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 477.61, ALogP 1.25, HBA 7, HBD 2, PSA 125.7, QED 0.6
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NCC2CC2)cc1
InChIKey: MXPQVALSAIYLCR-IBGZPJMESA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 489.62, ALogP 1.25, HBA 7, HBD 2, PSA 125.7, QED 0.56
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: YVEKHWIBGXZBGG-NRFANRHFSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.63, ALogP 2.37, HBA 7, HBD 2, PSA 125.7, QED 0.49
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(C)(=N)=O)cc1
InChIKey: KDHPBMMGSYQNAI-WCZHWJSASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.56, ALogP 1.6, HBA 7, HBD 2, PSA 120.45, QED 0.71
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=N)(=O)C2CC2)cc1
InChIKey: VOWDKMQSGVDLAG-ZRYJOUNDSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 459.6, ALogP 2.13, HBA 7, HBD 2, PSA 120.45, QED 0.66
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=N)(=O)C(F)(F)F)cc1
InChIKey: ULWPZVFGWXVNBJ-NENZQZOMSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 487.53, ALogP 2.49, HBA 7, HBD 2, PSA 120.45, QED 0.64
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@@](=N)(=O)C(F)(F)F)cc1
InChIKey: ULWPZVFGWXVNBJ-PBNKOMEISA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 487.53, ALogP 2.49, HBA 7, HBD 2, PSA 120.45, QED 0.64
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@](=N)(=O)C(F)(F)F)cc1
InChIKey: ULWPZVFGWXVNBJ-IWAYBZMOSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.53, ALogP 2.49, HBA 7, HBD 2, PSA 120.45, QED 0.64
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=NC)C(F)(F)F)cc1
InChIKey: HYVIYWKPTYLHBX-KXJSNILUSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 501.56, ALogP 2.54, HBA 7, HBD 1, PSA 108.96, QED 0.65
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(O)C(F)(F)F)nc1
InChIKey: RXLXBIHPMQBGOC-FUKCDUGKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.49, ALogP 1.73, HBA 7, HBD 2, PSA 112.65, QED 0.66
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(O)C(F)(F)F)cn1
InChIKey: MOLOPUYCOFPVOR-FUKCDUGKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.49, ALogP 1.73, HBA 7, HBD 2, PSA 112.65, QED 0.66
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cn1
InChIKey: MOLOPUYCOFPVOR-HNAYVOBHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.49, ALogP 1.73, HBA 7, HBD 2, PSA 112.65, QED 0.66
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cn1
InChIKey: MOLOPUYCOFPVOR-KXBFYZLASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.49, ALogP 1.73, HBA 7, HBD 2, PSA 112.65, QED 0.66
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIKey: KAPNISKEKWJROJ-AWEZNQCLSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.46, ALogP 2.27, HBA 7, HBD 2, PSA 112.65, QED 0.47
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIKey: CWDXIMHMPWZRFK-ZDUSSCGKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.45, ALogP 1.67, HBA 8, HBD 2, PSA 125.54, QED 0.46
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cn1
InChIKey: ZWKCFTBKSMKIRV-AWEZNQCLSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.55, ALogP -0.13, HBA 8, HBD 2, PSA 138.59, QED 0.6
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cn1
InChIKey: XZAJRLOTZNWGPU-FUKCDUGKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 485.49, ALogP 0.7, HBA 8, HBD 3, PSA 132.88, QED 0.53
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](O)(CO)C(F)(F)F)cn1
InChIKey: XZAJRLOTZNWGPU-HNAYVOBHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.49, ALogP 0.7, HBA 8, HBD 3, PSA 132.88, QED 0.53
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](O)(CO)C(F)(F)F)cn1
InChIKey: XZAJRLOTZNWGPU-KXBFYZLASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 485.49, ALogP 0.7, HBA 8, HBD 3, PSA 132.88, QED 0.53
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: YSNKPEVAHGAXPK-NSHDSACASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 529.49, ALogP 2.34, HBA 8, HBD 2, PSA 112.65, QED 0.46
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(C)(O)C(F)(F)F)s1
InChIKey: SEUGHLRWPCHHBJ-WHUIICBVSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 475.52, ALogP 1.79, HBA 8, HBD 2, PSA 112.65, QED 0.65
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2ccc(C(=O)/C=C/c3cc(OC)ccc3OC)cc2)c1
InChIKey: GYTRWQPUSUVLGJ-UTLPMFLDSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)cc1
InChIKey: UJADDPRKJTWNJT-PHEQNACWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(=O)/C=C/c3c(OC)cc(OC)cc3OC)cc2)c(OC)c1
InChIKey: LFMHIDSOWHRMCC-PHEQNACWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc(C(=O)/C=C/c2c(OC)cccc2OC)cc1
InChIKey: KPYBKWDWWZIWNE-YTEMWHBBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)cc2)c(OC)c1OC
InChIKey: IHVXZZVAIUONOU-JOBJLJCHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC
InChIKey: CGPZKBGXLSYETP-PHEQNACWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(OC)c3)cc2)c1
InChIKey: CBSARZPLOQEWTN-WXUKJITCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.46, ALogP 5.5, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIKey: HJKGROWCHWZNNX-UTLPMFLDSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1
InChIKey: AVHJXIQRXJQLGH-KAVGSWPWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(OC)ccc3OC)cc2)c1
InChIKey: NBWAXADCFREQMT-UTLPMFLDSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1cc(OC)cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(OC)cc(OC)c3)cc2)c1
InChIKey: SPXDXQMUVSMXCX-WGDLNXRISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccc(/C=C/C(=O)c2ccccc2OC)cc1
InChIKey: YAZYYHXMMDFZBM-YTEMWHBBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.46, ALogP 5.5, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccc(/C=C/C(=O)c3c(OC)cc(OC)cc3OC)cc2)c(OC)c1
InChIKey: XUCKPCJLVOPMCD-PHEQNACWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc(F)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIKey: WTOFIEIGFUSGDJ-KRWDZBQOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 492.52, ALogP 1.83, HBA 8, HBD 2, PSA 150.24, QED 0.34
Compound (SMILES): Cn1c(CN2C(=O)CN(c3cccc(C(N)=O)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIKey: VVRGFJGBCVZUPT-KRWDZBQOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 517.55, ALogP 0.79, HBA 9, HBD 3, PSA 193.33, QED 0.26
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIKey: XNRITNLETHMDDQ-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 566.62, ALogP 3.48, HBA 9, HBD 2, PSA 159.47, QED 0.21
Compound (SMILES): COc1ccc(Oc2ccc(N3CC(=O)N(Cc4cc5cnc(C(=O)N[C@H](C#N)CCCCN)nc5n4C)C3=O)cc2)cc1
InChIKey: LAMGHZOZXZSKRU-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 596.65, ALogP 3.49, HBA 10, HBD 2, PSA 168.7, QED 0.18
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc(OCc4ccncc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIKey: OYYRMXSYCBELQQ-QFIPXVFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 581.64, ALogP 2.66, HBA 10, HBD 2, PSA 172.36, QED 0.19
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4C(N)=O)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIKey: IPBNNPJVBLKLFO-FQEVSTJZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 609.65, ALogP 2.58, HBA 10, HBD 3, PSA 202.56, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: KCOCTIZMUOBRME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immunoassay
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.36, ALogP 3.96, HBA 4, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: BLBVOPKWOIXAFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.39, ALogP 2.87, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)COC2=O)cc1
InChIKey: DXIFWWUDOXUTQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.38, ALogP 2.11, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): O=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1
InChIKey: XPJOGIGKCTXMJB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of methyl-transferase activity in GST-tagged recombinant SET7/9 (unknown origin) expressed in Escherichia coli BL21 using H3(1-20)-cys-biotin as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 486.49, ALogP 7.63, HBA 3, HBD 2, PSA 54.26, QED 0.26
Compound (SMILES): Cc1nnc(C)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: BAAHTFHSCKWFDS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in HEK-293 cell membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 314.43, ALogP 3.14, HBA 5, HBD 0, PSA 43.18, QED 0.77
Compound (SMILES): Cc1nnc(-c2cccnc2)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: PWBFJEIJPADHLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in HEK-293 cell membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 377.49, ALogP 3.89, HBA 6, HBD 0, PSA 56.07, QED 0.58
Compound (SMILES): C[C@H](NCc1ccc(OCCCN2CCCCC2)cc1)C(N)=O
InChIKey: WMVDPHRVWOFAIP-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in HEK-293 cell membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 319.45, ALogP 1.9, HBA 4, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCCCC1
InChIKey: ONISVGVNTCDONI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in HEK-293 cell membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 377.49, ALogP 3.36, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: MXRUKGSLFINORK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in HEK-293 cell membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.61, ALogP 4.94, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: HXNJCSPTZLUSKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.29, ALogP 3.91, HBA 5, HBD 1, PSA 115.38, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: JNIVGHFBGSNDHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 287.23, ALogP 2.76, HBA 5, HBD 1, PSA 115.38, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIKey: UZSXNOWPVBPHDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.26, ALogP 3.06, HBA 5, HBD 1, PSA 115.38, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: WSDHQVWNYXYMCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 321.68, ALogP 3.41, HBA 5, HBD 1, PSA 115.38, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: ZLBSCQKWICLCTP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.13, ALogP 3.52, HBA 5, HBD 1, PSA 115.38, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIKey: MIOZEVVUBICFAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 317.26, ALogP 2.76, HBA 6, HBD 1, PSA 124.61, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC
InChIKey: WWIVUCGLXUETFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.28, ALogP 2.77, HBA 7, HBD 1, PSA 133.84, QED 0.63
Compound (SMILES): O=C(NCc1cccc(Br)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: LVNXQZZIIQICEQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins followed by A23187 induction measured after 30 mins by ELISA
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 380.15, ALogP 3.2, HBA 5, HBD 1, PSA 115.38, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: SEJIIGNMAIGSHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.33, ALogP 4.42, HBA 5, HBD 1, PSA 115.38, QED 0.53
Compound (SMILES): O=C(O)c1cccc(C(=O)OCc2ccccc2)c1
InChIKey: AJGDGCHSUWBVKE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.26, ALogP 2.74, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): O=C(O)c1cccc(C(=O)Oc2cccc3ccccc23)c1
InChIKey: OYXLKHVOIHISEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.29, ALogP 3.76, HBA 3, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): O=C(O)c1cccc(C(=O)Nc2cccc3ccccc23)c1
InChIKey: IBGIDLMEYRZWOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.31, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(O)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: OFHSAGBLERSCES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=C(O)c1cccc(F)c1O
InChIKey: GFHCXVJXSLGRJR-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by NMR spectroscopy
Measurement: Kd = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 156.11, ALogP 1.23, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): O=C(O)c1cc(C2CCCCC2)ccc1O
InChIKey: GZEPXNUXMPYSOQ-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 220.27, ALogP 3.14, HBA 2, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): C=Cc1c(CO)cnc(C)c1O
InChIKey: NEGPUHDTBFUPPD-UHFFFAOYSA-N
Target: Pyridoxal kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00764
Assay: Competitive inhibition of pyridoxal phosphokinase (unknown origin)
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 165.19, ALogP 1.23, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): C=Cc1ncc(CO)c(C)c1O.Cl
InChIKey: JQDMSKIWACTPPH-UHFFFAOYSA-N
Target: Pyridoxal kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00764
Assay: Noncompetitive inhibition of pyridoxal phosphokinase (unknown origin) using ATP-gamma-[32P]
Measurement: Ki = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 165.19, ALogP 1.23, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): C1=CN2CC(c3ccccc3)N=C2S1.O=C(O)C(=O)O
InChIKey: SNJUFYRRUHWTHK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 202.28, ALogP 2.62, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Brc1ccc(C2CN3C=CSC3=N2)cc1.O=C(O)C(=O)O
InChIKey: HDHAOZFKJVRJLU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 281.18, ALogP 3.38, HBA 3, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(C2CN3C=CSC3=N2)cc1
InChIKey: JGKFEPNUKFCUSP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 247.28, ALogP 2.53, HBA 5, HBD 0, PSA 58.74, QED 0.59
Compound (SMILES): Cc1ccc(C2CN3C=CSC3=N2)cc1C.O=C(O)C(=O)O
InChIKey: WAKMDPKVDUINLF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 230.34, ALogP 3.23, HBA 3, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): Cc1ccc(C2CN3C=CSC3=N2)cc1.O=C(O)C(=O)O
InChIKey: XTJCSUGGGUZWPZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 216.31, ALogP 2.93, HBA 3, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): Brc1cccc(C2CN3C=CSC3=N2)c1.O=C(O)C(=O)O
InChIKey: RLCKOBLWSSOAOS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.18, ALogP 3.38, HBA 3, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): C1=CN2CC(c3ccc4ccccc4c3)N=C2S1.O=C(O)C(=O)O
InChIKey: LVBSSRLESHNUHX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.34, ALogP 3.77, HBA 3, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): C1=CN2CC(c3cccs3)N=C2S1.O=C(O)C(=O)O
InChIKey: ZLLINCGFXANOHY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.31, ALogP 2.68, HBA 4, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.c1ccc(C2CN3CCSC3=N2)cc1
InChIKey: PNOWXLDNJAKKPE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Brc1ccc(C2CN3CCSC3=N2)cc1.O=C(O)C(=O)O
InChIKey: ZULBIBHDIQCNIS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 283.19, ALogP 2.91, HBA 3, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): Clc1ccc(C2CN3CCSC3=N2)cc1.O=C(O)C(=O)O
InChIKey: IGPWGCGGWLZRHC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 238.74, ALogP 2.8, HBA 3, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): Fc1ccc(C2CN3CCSC3=N2)cc1.O=C(O)C(=O)O
InChIKey: VGLUHJNBZZWRCD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.29, ALogP 2.29, HBA 3, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): Cc1ccc(C2CN3CCSC3=N2)cc1.O=C(O)C(=O)O
InChIKey: LDVFCMCOLHNRJM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 218.32, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): Cc1cccc(C2CN3CCSC3=N2)c1.O=C(O)C(=O)O
InChIKey: CWFSJRRYUWMIMF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.32, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cccc(C2CN3CCSC3=N2)c1
InChIKey: AYORLMNGUWAVHN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 249.29, ALogP 2.05, HBA 5, HBD 0, PSA 58.74, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.c1ccc2cc(C3CN4CCSC4=N3)ccc2c1
InChIKey: RDHYKPAFVRXVCN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Mus musculus
UniProt: P09242
Assay: Inhibition of alkaline phosphatase in mouse Sarcoma 180/TG cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.36, ALogP 3.3, HBA 3, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CSCc2ccccc2)[C@H]1O
InChIKey: RMKLBUZBMKWXOZ-NVWDDTSBSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 487.59, ALogP -0.11, HBA 11, HBD 4, PSA 151.65, QED 0.32
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: KAYZHTXDZMMYRS-KGNLUTAVSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 563.68, ALogP 1.48, HBA 11, HBD 4, PSA 151.65, QED 0.22
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC
InChIKey: FIITZYADNJQCEM-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 508.58, ALogP 2.72, HBA 10, HBD 4, PSA 171.55, QED 0.28
Compound (SMILES): Cc1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12
InChIKey: GNFFWMJNLXIQMI-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 452.47, ALogP 1.76, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): Cc1c(-c2cn(C(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: IJTCACUKYBFEGJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP1 receptor (unknown origin) by FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.43, ALogP 4.74, HBA 4, HBD 1, PSA 64.23, QED 0.55
Compound (SMILES): Cc1c(-c2cn(CC(F)(F)F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: QNFGFPZWSZVISA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.37, ALogP 4.72, HBA 4, HBD 1, PSA 64.23, QED 0.48
Compound (SMILES): Cc1c(-c2cn(CCCC(F)(F)F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: WOYGCWAERKHXJP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.43, ALogP 5.5, HBA 4, HBD 1, PSA 64.23, QED 0.39
Compound (SMILES): Cc1c(-c2cn(CC(C)(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: PQDMDOPPJQYUJM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.48, ALogP 5.2, HBA 4, HBD 1, PSA 64.23, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: IAUUKGOIPIKJAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.39, ALogP 4.98, HBA 8, HBD 1, PSA 96.73, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: DIQVFRKDSSVLSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.94, ALogP 4.87, HBA 8, HBD 1, PSA 96.73, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(OC)c(OC)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: MQBXGNAJZJXJJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.54, ALogP 4.24, HBA 10, HBD 1, PSA 115.19, QED 0.33
Compound (SMILES): COc1ccc(-n2nc(C(=O)NN)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ULUUFXBUHWSMEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 399.41, ALogP 1.57, HBA 9, HBD 2, PSA 122.75, QED 0.35
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C
InChIKey: DGZVFKBKGVKNKD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 4.06, HBA 6, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1.O=C(O)C(O)C(O)C(=O)O
InChIKey: KGWWHPZQLVVAPT-HRNDJLQDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora B using peptide substrate PanVera Z'-Lyte kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O
InChIKey: WHORBCNXCLZUFL-HDFZMCSMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human Keap1 Kelch domain (321 to 609) expressed in Escherichia coli BL21(DE3)pLysS cells after 30 mins by fluorescence anisotropy assay
Measurement: Kd = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1440.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: KWSIQJUNYMMCTB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) expressed in Escherichia coli BL21 codon plus cells by isothermal titration calorimetry
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 614.65, ALogP 3.42, HBA 8, HBD 2, PSA 167.82, QED 0.24
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: HXHFRPBXBAQSDS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 496.52, ALogP 4.48, HBA 6, HBD 3, PSA 119.93, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: FVQSDZBSWYFMDU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.51, ALogP 4.17, HBA 6, HBD 2, PSA 112.59, QED 0.3
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1
InChIKey: NVXAKINZGSWVSQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.48, ALogP 3.49, HBA 6, HBD 2, PSA 108.93, QED 0.54
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: LIFGURQFZLMSDE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.48, ALogP 3.79, HBA 5, HBD 2, PSA 99.7, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1
InChIKey: YNLKQIOLKASQMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.5, ALogP 4.31, HBA 6, HBD 2, PSA 112.59, QED 0.29