lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(CCCCCCl)o1
InChIKey: CUYCAWCZBFXUBX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 361.91, ALogP 6, HBA 3, HBD 0, PSA 43.1, QED 0.25
Compound (SMILES): CSCCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: RJEYAGCIJLPDHE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 373.56, ALogP 6.13, HBA 4, HBD 0, PSA 43.1, QED 0.3
Compound (SMILES): CSC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: HOERNGRSHACVQX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 408.52, ALogP 5.62, HBA 6, HBD 0, PSA 73.06, QED 0.32
Compound (SMILES): O=Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: ZOFUFXSNZFJVKN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.43, ALogP 4.93, HBA 5, HBD 0, PSA 73.06, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: GGZCPVHSUQCUBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.43, ALogP 4.98, HBA 5, HBD 0, PSA 79.78, QED 0.4
Compound (SMILES): COC(=N)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: AUFROKLOQOEXEP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.47, ALogP 5.08, HBA 6, HBD 1, PSA 89.07, QED 0.23
Compound (SMILES): COCOCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: HZJBECVEPMHWLX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 408.5, ALogP 5.23, HBA 6, HBD 0, PSA 74.45, QED 0.22
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CO)cn2)o1
InChIKey: FSMFTIDOUABVPK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 364.44, ALogP 4.6, HBA 5, HBD 1, PSA 76.22, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1
InChIKey: RMKARPFBBLYTOO-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Competitive inhibition of mouse brain membrane ABHD6 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.34, ALogP 6.01, HBA 4, HBD 0, PSA 55.99, QED 0.23
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CCl)cn2)o1
InChIKey: ATPMWXKNVYBCEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 382.89, ALogP 5.85, HBA 4, HBD 0, PSA 55.99, QED 0.25
Compound (SMILES): CSCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: CGQZFHYRTLCHSU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.54, ALogP 5.98, HBA 5, HBD 0, PSA 55.99, QED 0.3
Compound (SMILES): N#CCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: MDHSRBKWWXIDHJ-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Competitive inhibition of mouse brain membrane ABHD6 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 373.46, ALogP 5.18, HBA 5, HBD 0, PSA 79.78, QED 0.36
Compound (SMILES): O=C(O)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: PBCOYCJRICVFEE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.45, ALogP 4.74, HBA 5, HBD 1, PSA 93.29, QED 0.37
Compound (SMILES): CSC(=O)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: RFDZWDOAEGRSCH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 422.55, ALogP 5.54, HBA 6, HBD 0, PSA 73.06, QED 0.3
Compound (SMILES): COC(=N)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: ULSLPKHZPXIVRD-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Competitive inhibition of mouse brain membrane ABHD6 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 5.28, HBA 6, HBD 1, PSA 89.07, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: HDGYMGPWONZSQW-BMRADRMJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.52, ALogP 5.69, HBA 6, HBD 0, PSA 82.29, QED 0.16
Compound (SMILES): N#C/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: RQCWIYRBTJIXSH-XYOKQWHBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 385.47, ALogP 5.65, HBA 5, HBD 0, PSA 79.78, QED 0.26
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: BGEWWNCTSMDCJL-WUKNDPDISA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Competitive inhibition of mouse brain membrane ABHD6 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.58, ALogP 5.45, HBA 7, HBD 0, PSA 99.36, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-YCABYVMHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@]3([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-BJVBGFNOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-CAXKFZQOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])(C)Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-IYTCCRDUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H][C@@]1(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JVHXJTBJCFBINQ-KMPNWDRBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): C[C@]1([C@H](O)c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BOAOAHFCFGGWPW-PQHLKRTFSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 529.57, ALogP 4.94, HBA 7, HBD 2, PSA 114.01, QED 0.3
Compound (SMILES): C[C@]1(c2nc3ccccc3o2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: CUIWBYKIKNCQJM-SSEXGKCCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 540.55, ALogP 5.5, HBA 8, HBD 1, PSA 119.81, QED 0.26
Compound (SMILES): C[C@]1(c2nc3ccccc3s2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: QKEDYULXVMFFDO-SSEXGKCCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 556.62, ALogP 5.97, HBA 8, HBD 1, PSA 106.67, QED 0.24
Compound (SMILES): O=C(O)CCCCc1nc2cc(-c3cc(-c4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: CANIBZVSWVYQDT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Partial agonist activity at human CRTH2 receptor expressed in HEK cells assessed as forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 483.5, ALogP 5.64, HBA 6, HBD 1, PSA 98.22, QED 0.29
Compound (SMILES): CC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: WYBPFGGKPINVKS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 499.54, ALogP 5.36, HBA 6, HBD 1, PSA 93.78, QED 0.33
Compound (SMILES): CCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: RLQULLBVISOPQL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 513.57, ALogP 5.75, HBA 6, HBD 1, PSA 93.78, QED 0.29
Compound (SMILES): CCCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: OCJLEXZRSBIUSL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 527.6, ALogP 6.14, HBA 6, HBD 1, PSA 93.78, QED 0.25
Compound (SMILES): CCCCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: FWBFUJQLOWGANX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 541.62, ALogP 6.53, HBA 6, HBD 1, PSA 93.78, QED 0.22
Compound (SMILES): O=C(O)CCCCc1nc2cc(C3=NOC(CO)(c4ccccc4)C3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: NKIBKNQESRHCJL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 515.54, ALogP 4.33, HBA 7, HBD 2, PSA 114.01, QED 0.32
Compound (SMILES): COCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: ULKNRPLKMTVYOB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 529.57, ALogP 4.99, HBA 7, HBD 1, PSA 103.01, QED 0.29
Compound (SMILES): O=C(O)CCCCc1nc2cc(C3=NOC(c4ccccc4)(c4ccccc4)C3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: QPCOEEAJSKGDFA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 561.61, ALogP 6.39, HBA 6, HBD 1, PSA 93.78, QED 0.21
Compound (SMILES): O=C(O)CCCCc1nc2cc(C3=NOC4(C3)Cc3ccccc3C4)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: BITOPQVAXZDVLV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 511.55, ALogP 4.98, HBA 6, HBD 1, PSA 93.78, QED 0.35
Compound (SMILES): C[C@@]1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: WYBPFGGKPINVKS-LJAQVGFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 499.54, ALogP 5.36, HBA 6, HBD 1, PSA 93.78, QED 0.33
Compound (SMILES): C[C@@]1(c2ccc(F)cc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: CRSQAMAGSKEBHU-LJAQVGFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 517.53, ALogP 5.5, HBA 6, HBD 1, PSA 93.78, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: PBKPNTYJZNMMQO-LJAQVGFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 535.52, ALogP 5.64, HBA 6, HBD 1, PSA 93.78, QED 0.29
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: PISYFHHBEMNTSJ-LJAQVGFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 533.99, ALogP 6.02, HBA 6, HBD 1, PSA 93.78, QED 0.28
Compound (SMILES): C[C@@]1(c2cccc(C#N)c2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BIMLAQIEVSHWMO-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.55, ALogP 5.23, HBA 7, HBD 1, PSA 117.57, QED 0.32
Compound (SMILES): C[C@]1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: WYBPFGGKPINVKS-GDLZYMKVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.54, ALogP 5.36, HBA 6, HBD 1, PSA 93.78, QED 0.33
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: CRSQAMAGSKEBHU-GDLZYMKVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.53, ALogP 5.5, HBA 6, HBD 1, PSA 93.78, QED 0.31
Compound (SMILES): C[C@]1(c2cc(F)cc(F)c2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: PBKPNTYJZNMMQO-GDLZYMKVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 535.52, ALogP 5.64, HBA 6, HBD 1, PSA 93.78, QED 0.29
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: PISYFHHBEMNTSJ-GDLZYMKVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.99, ALogP 6.02, HBA 6, HBD 1, PSA 93.78, QED 0.28
Compound (SMILES): C[C@]1(c2cccc(C#N)c2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BIMLAQIEVSHWMO-SSEXGKCCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 524.55, ALogP 5.23, HBA 7, HBD 1, PSA 117.57, QED 0.32
Compound (SMILES): Oc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIKey: ZUYIMYFAXXFUHD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using H-D-Phe-L-Pip-Arg-para-nitroanilide as substrate after 5 mins
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.8, ALogP 5.93, HBA 2, HBD 1, PSA 33.12, QED 0.49
Compound (SMILES): Clc1ccc2nc(-c3cccc(Br)c3)cc(-c3ccccc3)c2c1
InChIKey: WSSMOZGGOCXHIY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 >= 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 394.7, ALogP 6.98, HBA 1, HBD 0, PSA 12.89, QED 0.36
Compound (SMILES): Clc1ccc2nc(-c3c[nH]c4ccccc34)cc(-c3ccccc3)c2c1
InChIKey: LTUZPODERZUPRD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.84, ALogP 6.7, HBA 1, HBD 1, PSA 28.68, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)cc1
InChIKey: PTSVVHAPQLSOSE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 >= 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 340.38, ALogP 5.79, HBA 3, HBD 0, PSA 56.03, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccc(O)cc3)cc(-c3ccccc3)c2c1
InChIKey: DHBZRLCHAAXAAM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 342.35, ALogP 5.18, HBA 4, HBD 1, PSA 76.26, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)cc1
InChIKey: MKTGMJHRKSOICF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using H-D-Phe-L-Pip-Arg-para-nitroanilide as substrate after 5 mins
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.38, ALogP 5.49, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cccc(Br)c3)cc(-c3ccccc3)c2c1
InChIKey: KLSMHZNINHBAHT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 >= 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 405.25, ALogP 6.24, HBA 3, HBD 0, PSA 56.03, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3c[nH]c4ccccc34)cc(-c3ccccc3)c2c1
InChIKey: LQGHUZLZFHCQPO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.39, ALogP 5.96, HBA 3, HBD 1, PSA 71.82, QED 0.32
Compound (SMILES): C#CCOCCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(C(=O)c3ccccc3)ccc1-2
InChIKey: OTSGOLFDSKLMPN-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as plasmin activity in human plasma after 24 hrs by colorimetric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.62, ALogP 4.9, HBA 6, HBD 0, PSA 61.19, QED 0.11
Compound (SMILES): C#CCOCCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(OCCC3(C)N=N3)ccc1-2
InChIKey: AYXMCXDILWJSNB-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as plasmin activity in human plasma after 24 hrs by colorimetric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.62, ALogP 4.62, HBA 8, HBD 0, PSA 78.07, QED 0.15
Compound (SMILES): C#CCOCCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1ccc(N=[N+]=[N-])cc1-2
InChIKey: YYLJUVJJIVUREP-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as plasmin activity in human plasma after 24 hrs by colorimetric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.53, ALogP 4.61, HBA 6, HBD 0, PSA 92.88, QED 0.09
Compound (SMILES): C=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccc(OC)cc1-2
InChIKey: GYBNUOJEKKWWOJ-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as plasmin activity in human plasma after 24 hrs by colorimetric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.49, ALogP 4.05, HBA 5, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(C#CCF)cc2)nn2c(C)cc(C)nc12
InChIKey: DEJZWCOVFSCYDB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 392.48, ALogP 3.75, HBA 4, HBD 0, PSA 50.5, QED 0.62
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(C#CCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: GPADGNPNLIWTEG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 50.5, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(C#CCCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: CLVOYKWKTAVRQM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 420.53, ALogP 4.53, HBA 4, HBD 0, PSA 50.5, QED 0.42
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(C#CCCCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: GNEVGARODWCRMR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 434.56, ALogP 4.92, HBA 4, HBD 0, PSA 50.5, QED 0.37
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=c1/[nH]c2ccccc2/c1=C\O
InChIKey: KVOXCWBRLIEGAY-FSPLNVSGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.19, ALogP 2.38, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OZIKWNBSDOTXBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.47, ALogP 1.74, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: FLULBARKMUHPTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 1.81, HBA 6, HBD 1, PSA 82.97, QED 0.88
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KRJAHQUEHOJBJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 2.2, HBA 6, HBD 1, PSA 82.97, QED 0.87
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: MIOMMFIKTOATBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.88, ALogP 2.46, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: BBFGUZXGQBPQCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.91, ALogP 2.85, HBA 6, HBD 1, PSA 82.97, QED 0.82
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: CAVORXGEZDVODE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.42, ALogP 1.95, HBA 6, HBD 1, PSA 82.97, QED 0.86
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: HDZUKCNSPUYSLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 2.34, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: USEWHOVXQILJOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: UNRKTJKQLXZCJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KAKATSTZIXKFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.36, ALogP 2.96, HBA 6, HBD 1, PSA 82.97, QED 0.75
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: JJEQHQDCYGPKKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 1.21, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OCROPRWMXRKQMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 1.6, HBA 6, HBD 1, PSA 88.76, QED 0.86
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)sc2C(N)=O)c2ccccc21
InChIKey: VRFSADMGIMNNAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 1.77, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(F)cccc21
InChIKey: ZZQQOUGIBVAMRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: LWUXPHDHNVTIOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: PBQDTIVOGGGFGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 = 8135 nM (pChEMBL 5.090000152587891)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: XITZHALCAXQXME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Cl)ccc21
InChIKey: BPSYHOZSLBTWCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: ZOMKKEFUAZEJIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: TVZPBIBWLNLUKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.92, ALogP 2.25, HBA 6, HBD 1, PSA 88.76, QED 0.82
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: XAMUUSXIEMJRLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.37, ALogP 2.36, HBA 6, HBD 1, PSA 88.76, QED 0.75
Compound (SMILES): C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](O)[C@@]23C(=C[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: QUYKUXJODNVRFC-YTZBYJHGSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 564.68, ALogP 5.28, HBA 8, HBD 1, PSA 108.36, QED 0.14
Compound (SMILES): C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC(=O)CC(O)CCCCCCCCC)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: KQLNZGZEYHBLJZ-HZBGLFCPSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 632.83, ALogP 6.46, HBA 9, HBD 2, PSA 128.59, QED 0.06
Compound (SMILES): C=CC(=C)[C@H](O)C[C@]1(C)[C@H](C)C[C@H](OC(=O)CC(O)CCCCCCCCC)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: ZNNCUXLEPWSDGE-XTZVUXKOSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 31500 nM (pChEMBL 4.5)
Descriptors: MW 648.83, ALogP 5.43, HBA 10, HBD 3, PSA 148.82, QED 0.06
Compound (SMILES): CC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@]23C1=C[C@H](O)C[C@H]2[C@](C)(CCC1=CCOOC1)[C@H](C)C[C@@H]3OC(=O)/C=C/c1ccccc1
InChIKey: XRHHYYSEQHWHGD-DBHSZHENSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 596.67, ALogP 4.43, HBA 10, HBD 1, PSA 126.82, QED 0.15
Compound (SMILES): C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC(=O)/C=C/c2ccccc2)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: NNTXHWWABLNDNL-OAERAEOHSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 564.68, ALogP 5.28, HBA 8, HBD 1, PSA 108.36, QED 0.14
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OCC(O)C3)O1
InChIKey: KAZSRFGQIWPLLH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 232.28, ALogP 2.17, HBA 3, HBD 1, PSA 38.69, QED 0.74
Compound (SMILES): CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O
InChIKey: GLDVIKFETPAZNV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 390.48, ALogP 5.89, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@]1(O)CO[C@H](O[C@H]2[C@H](Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O
InChIKey: DBMYJNREMDOYPY-XMRHBTTBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 696.66, ALogP 0.61, HBA 15, HBD 8, PSA 242.13, QED 0.07
Compound (SMILES): O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21
InChIKey: GNJDLKNJCWOSBO-LANIMLNSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 693.66, ALogP 1.09, HBA 14, HBD 7, PSA 226.69, QED 0.12
Compound (SMILES): CN(C)CCc1c(C(c2c[nH]c3ccccc23)C(O)CO)[nH]c2ccc(O)cc12
InChIKey: KYYGLQFKUQDRLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE assessed as amount of thiocholine released using acetylthiocholine iodide as substrate after 6 mins by Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 393.49, ALogP 2.94, HBA 4, HBD 5, PSA 95.51, QED 0.33
Compound (SMILES): NCCc1c(C(c2c[nH]c3ccccc23)C(O)CO)[nH]c2ccc(O)cc12
InChIKey: ZTYZUZUNCFQNPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE assessed as amount of thiocholine released using acetylthiocholine iodide as substrate after 6 mins by Ellman's method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.43, ALogP 2.34, HBA 4, HBD 6, PSA 118.29, QED 0.31
Compound (SMILES): C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)c(O)c1
InChIKey: XLPXUPOZUYGVPD-VMPILDALSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.34, ALogP 1.92, HBA 6, HBD 2, PSA 100.9, QED 0.31
Compound (SMILES): [2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: JVHXJTBJCFBINQ-UUFJFONJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 3988 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])(c1ccc(OC([2H])([2H])C([2H])([2H])[2H])cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: JVHXJTBJCFBINQ-UGSGERFESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@]2([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: JVHXJTBJCFBINQ-MIAUTHJWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])(c1ccc(OC([2H])([2H])C([2H])([2H])[2H])cc1)c1cc([C@]2([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: JVHXJTBJCFBINQ-XDNFCDRZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-GTYUUWJPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
InChIKey: KBNODIQMRDIBMX-QHCPKHFHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Direct binding affinity to Bcl-XL (unknown origin) pre-saturated with 26-mer-wt-Bim assessed as dissociation constant measured for 120 secs by surface plasmon resonance
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 502.58, ALogP 4.77, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
InChIKey: WDPWVHPOPPOGPB-SANMLTNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Direct binding affinity to Bcl-XL (unknown origin) pre-saturated with 26-mer-wt-Bim assessed as dissociation constant measured for 120 secs by surface plasmon resonance
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 615.5, ALogP 6.08, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC[C@@H](CNS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: QGKMXIKHMXVVSS-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 583.58, ALogP 6.03, HBA 4, HBD 2, PSA 103.78, QED 0.38