lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1C#N)C(=O)N1CCc2c(C#N)cccc21
InChIKey: WDYAMQDMOIBNMY-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 365.36, ALogP 2.29, HBA 5, HBD 1, PSA 97.35, QED 0.9
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1Br)C(=O)N1CCc2c(C#N)cccc21
InChIKey: PUEJFRHBDUMKFW-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.25, ALogP 3.18, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): Cc1cc(F)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: AMSHGNLYOCWZQJ-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.38, ALogP 2.72, HBA 4, HBD 1, PSA 73.56, QED 0.92
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1Br)C(=O)N1CCc2c(C#N)cccc21
InChIKey: BHRLUDBBBQADLO-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 426.27, ALogP 2.91, HBA 5, HBD 1, PSA 97.35, QED 0.81
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: QIWDCQGAKYSSDT-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 365.36, ALogP 2.29, HBA 5, HBD 1, PSA 97.35, QED 0.9
Compound (SMILES): COc1cc(C#N)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: XZFPQYCBABIEMG-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 377.4, ALogP 2.16, HBA 6, HBD 1, PSA 106.58, QED 0.86
Compound (SMILES): COc1cc(Cl)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: VVOLULWSSXEMRK-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.83, ALogP 2.94, HBA 5, HBD 1, PSA 82.79, QED 0.85
Compound (SMILES): COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)c(F)c1
InChIKey: GZWMIPIQOGEGRP-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.38, ALogP 2.43, HBA 5, HBD 1, PSA 82.79, QED 0.87
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 178 nM (pChEMBL 6.75)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 704 nM (pChEMBL 6.150000095367432)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 567 nM (pChEMBL 6.25)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
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), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 475.52, ALogP 1.79, HBA 8, HBD 2, PSA 112.65, QED 0.65
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 human ABCG2 ATPase activity transfected in Sf9 insect cells using quercetin as substrate after 30 mins by colorimetry relative to control
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 human ABCG2 ATPase activity transfected in Sf9 insect cells using quercetin as substrate after 30 mins by colorimetry relative to control
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
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 plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 566.62, ALogP 3.48, HBA 9, HBD 2, PSA 159.47, QED 0.21
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 10 nM SET7 (unknown origin)-mediated methylation of histone H3(1-20)cys-biotin at 15 to 50 uM after 5 mins by scintillation proximity assay in presence of [3H]-S-adenosyl-methionine
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membrane co-transfected with Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHO cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHO cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHO cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
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 H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membrane co-transfected with Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
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 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 > 50000 nM (pChEMBL 4.301000118255615)
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 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 = 15200 nM (pChEMBL 4.820000171661377)
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 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 > 50000 nM (pChEMBL 4.301000118255615)
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 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 > 50000 nM (pChEMBL 4.301000118255615)
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 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 > 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 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 = 2700 nM (pChEMBL 5.570000171661377)
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 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 > 50000 nM (pChEMBL 4.301000118255615)
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 human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
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 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 > 50000 nM (pChEMBL 4.301000118255615)
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 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 > 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 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 > 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 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 > 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 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 > 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 ITC
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 156.11, ALogP 1.23, HBA 2, HBD 2, PSA 57.53, QED 0.64
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: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human C-terminal His10-tagged APN (Lys69 to Lys967 residues) using Ala-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human C-terminal His10-tagged APN (Lys69 to Lys967 residues) using Ala-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Inhibition of mouse CRTH2 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.43, ALogP 4.74, HBA 4, HBD 1, PSA 64.23, QED 0.55
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C
InChIKey: DGZVFKBKGVKNKD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.37, ALogP 4.06, HBA 6, HBD 1, PSA 64.11, QED 0.73
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 the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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/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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.52, ALogP 4.48, HBA 6, HBD 3, PSA 119.93, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: LIFGURQFZLMSDE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Positive allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
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)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1
InChIKey: XYCUMRCEIXIERA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as reduction in current response
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 492.53, ALogP 4.84, HBA 6, HBD 1, PSA 96.8, QED 0.29
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1
InChIKey: MCPPMOSBWNMSOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.52, ALogP 3.64, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: IEPYZPJZYINELK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.51, ALogP 3.78, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): Clc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: YKDDWNDRNJMVDF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.96, ALogP 4.3, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: FLNHSHVOGZEONH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.54, ALogP 3.95, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: CYWGQHJAUWDZKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.52, ALogP 2.94, HBA 8, HBD 3, PSA 103.76, QED 0.46
Compound (SMILES): N#Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: UOXNTMLLQKBLLA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.53, ALogP 3.51, HBA 9, HBD 2, PSA 107.58, QED 0.5
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1
InChIKey: BOEVQFOAJBRYBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.51, ALogP 3.04, HBA 9, HBD 2, PSA 96.68, QED 0.53
Compound (SMILES): C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: KDIKLUVXDINZHL-AWEZNQCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 404.48, ALogP 2.08, HBA 9, HBD 3, PSA 104.02, QED 0.46
Compound (SMILES): O[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: XMWHZKQZVIMLTH-SAABIXHNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.54, ALogP 3, HBA 9, HBD 3, PSA 104.02, QED 0.44
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCCC3)c2cn1
InChIKey: UKUVHVSOTZPZBW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.54, ALogP 4.03, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: HZPQKJQPNSWLOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 772.88 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: DVJVCYXKDBNYTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 1541.18 nM (pChEMBL 5.809999942779541)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZJQFBQHCTDDCKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 1341.59 nM (pChEMBL 5.869999885559082)
Descriptors: MW 404.3, ALogP 2.77, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): Fc1cc(Cl)ccc1-c1nn2c(-c3ccncc3)nnc2s1
InChIKey: JCUAXIWUMYCVRQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 331.76, ALogP 3.71, HBA 6, HBD 0, PSA 55.97, QED 0.56
Compound (SMILES): c1coc(-c2nn3c(-c4ccncc4)nnc3s2)c1
InChIKey: YQBKKVIOJKKXIX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: RVIOSYAOITZWNI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.41, ALogP 3.24, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Oc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: RELWITICUCJQPR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 325.35, ALogP 2.53, HBA 8, HBD 1, PSA 85.43, QED 0.62
Compound (SMILES): Cc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1
InChIKey: PINHDDJHDUBFCY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.38, ALogP 3.14, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: ACNCTYMZXJIROI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.38, ALogP 2.84, HBA 8, HBD 0, PSA 74.43, QED 0.56
Compound (SMILES): Fc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: SCBGEFUAAJGPPR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 327.34, ALogP 2.97, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: LQCUMLOMFBTKNQ-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.7, HBA 7, HBD 4, PSA 131.84, QED 0.65
Compound (SMILES): CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: WDVJRXQKCPLXTN-QWHCGFSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.45, ALogP 1.96, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): CCCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: BSEKTGUNECMPGZ-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.47, ALogP 2.35, HBA 7, HBD 4, PSA 131.84, QED 0.59
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C2CC2)n1
InChIKey: GEMHYLOIOLQZNH-GXTWGEPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.46, ALogP 2.27, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): CC(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: DJRLVHJVKUASQC-GXTWGEPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.47, ALogP 2.52, HBA 7, HBD 4, PSA 131.84, QED 0.61
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1F
InChIKey: VYFZIPUVTIMYCJ-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.41, ALogP 1.84, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C
InChIKey: XJZVCDVZCRLIKN-QWHCGFSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.45, ALogP 2.01, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1Cl
InChIKey: RPLRVRTUXULVOV-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.86, ALogP 2.36, HBA 7, HBD 4, PSA 131.84, QED 0.63
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2c(n1)CCC2
InChIKey: WPELTQURDISYSR-GXTWGEPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.46, ALogP 1.88, HBA 7, HBD 4, PSA 131.84, QED 0.63
Compound (SMILES): COc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1OC
InChIKey: STNAXKXNXRFLMU-WDEREUQCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.44, ALogP 1.41, HBA 9, HBD 4, PSA 150.3, QED 0.55
Compound (SMILES): CC(C)(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: BCALBNNCQZJQOK-QWHCGFSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.5, ALogP 2.69, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): CC(C)C[C@H](CN)Nc1cc(Nc2cccc(C(C)(C)C)n2)c(C(N)=O)nn1
InChIKey: MXHGIPNEGMISFM-CYBMUJFWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.52, ALogP 2.8, HBA 7, HBD 4, PSA 131.84, QED 0.55
Compound (SMILES): Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: FOVSNASTDPXXSC-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.5, ALogP 2.83, HBA 7, HBD 4, PSA 131.84, QED 0.6
Compound (SMILES): CCCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1OC
InChIKey: FJSABKGERULOPQ-QWHCGFSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.5, ALogP 2.36, HBA 8, HBD 4, PSA 141.07, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: QSAQGWNYEHBCEH-QWHCGFSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.5, ALogP 2.53, HBA 8, HBD 4, PSA 141.07, QED 0.56
Compound (SMILES): COc1ccc(Nc2cc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: BZQIGXCSZVOECS-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 1.37, HBA 9, HBD 4, PSA 150.3, QED 0.54
Compound (SMILES): Cc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C(C)C
InChIKey: NUKCYKDQOKEXIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.41, ALogP 1.52, HBA 7, HBD 4, PSA 131.84, QED 0.61
Compound (SMILES): COc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C(C)C
InChIKey: DYARMNPMAGCVMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.41, ALogP 1.22, HBA 8, HBD 4, PSA 141.07, QED 0.56
Compound (SMILES): CCCc1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1OC
InChIKey: BASSYYDTNNLLSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.41, ALogP 1.05, HBA 8, HBD 4, PSA 141.07, QED 0.53
Compound (SMILES): CC(C)c1nc(Nc2cc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)ccc1F
InChIKey: BUVISXHSPQDMOD-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.44, ALogP 1.5, HBA 8, HBD 4, PSA 141.07, QED 0.58