lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(Cl)c1
InChIKey: VYOPDPRTNVHTEV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 394.82, ALogP 3.02, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(Br)c1
InChIKey: ADHJTCDDGRXSHT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.27, ALogP 3.13, HBA 7, HBD 1, PSA 90.01, QED 0.5
Compound (SMILES): Cc1cccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c1
InChIKey: FFVBSPOBGCMQIG-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.4, ALogP 2.67, HBA 7, HBD 1, PSA 90.01, QED 0.56
Compound (SMILES): COc1cccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c1
InChIKey: WYLZVRWXGITULC-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.4, ALogP 2.37, HBA 8, HBD 1, PSA 99.24, QED 0.54
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(OC(F)(F)F)c1
InChIKey: PSILVOHHEPGVGB-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.37, ALogP 3.26, HBA 8, HBD 1, PSA 99.24, QED 0.49
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(F)cc1
InChIKey: NMOSLFMMZWECIZ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.36, ALogP 2.5, HBA 7, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: GWKYROLOBXATTO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.82, ALogP 3.02, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(Br)cc1
InChIKey: YLVXLEUMNJJVSO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.27, ALogP 3.13, HBA 7, HBD 1, PSA 90.01, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)cc1
InChIKey: AIUQLMBMADRNAR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.4, ALogP 2.67, HBA 7, HBD 1, PSA 90.01, QED 0.56
Compound (SMILES): COc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)cc1
InChIKey: HTZRYDDJLFUPQQ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.4, ALogP 2.37, HBA 8, HBD 1, PSA 99.24, QED 0.54
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: PQVUFHWWIKUMLQ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.37, ALogP 3.26, HBA 8, HBD 1, PSA 99.24, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1-n1c(C)nc2ccc(C(=O)c3cnn(C)c3O)cc2c1=O
InChIKey: RODCYQBTYZZDKB-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 408.85, ALogP 3.33, HBA 7, HBD 1, PSA 90.01, QED 0.52
Compound (SMILES): Cc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1C
InChIKey: FXZJAFXSAANSRJ-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.41, ALogP 0.91, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CC(C)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
InChIKey: AKJKXFKLNQMNRE-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.44, ALogP 1.42, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CC(C)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: UQVPPZUGSFXBQG-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.44, ALogP 1.42, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: BDERMALSPPSNCT-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.46, ALogP 1.59, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(C(F)(F)F)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QMGBYVLJJZJRCT-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.35, ALogP 1.31, HBA 8, HBD 4, PSA 126.65, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: YXHGOZTZQSQLGJ-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 1.08, HBA 9, HBD 4, PSA 135.88, QED 0.5
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PARAJOJMEDHBDF-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.36, ALogP 0.02, HBA 10, HBD 4, PSA 145.11, QED 0.49
Compound (SMILES): COc1cc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc(OC)c1OC
InChIKey: JYEUMBVIXOUVHA-KHTYJDQRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.43, ALogP 0.32, HBA 11, HBD 4, PSA 154.34, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c4c(cccc14)CC3)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BAXNSLNXXAARPU-UGTJMOTHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 1.54, HBA 8, HBD 4, PSA 126.65, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1cc3ccccc3c3ccccc13)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DWEUTYAVFIWVKA-PTGPVQHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 2.6, HBA 8, HBD 4, PSA 126.65, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3c1oc1ccccc13)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WBZFSXPQDDGNQQ-DYVMYPEFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.44, ALogP 2.19, HBA 9, HBD 4, PSA 139.79, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3c1Oc1ccccc1S3)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GBNJXCNASIFLIS-CKIDLJBISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.5, ALogP 2.55, HBA 10, HBD 4, PSA 135.88, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3c1Sc1ccccc1S3)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DQNZYGYREYULLW-XZVZJOHJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.57, ALogP 2.91, HBA 10, HBD 4, PSA 126.65, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(/C=C/c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BEKSLWSQRGSWMD-ZLKLACORSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 0.8, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(-c3ccccc3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZNYVLGJFMFWKAJ-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.45, ALogP 1.96, HBA 8, HBD 4, PSA 126.65, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(-c3ccc4ccccc4c3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZTJOWVZDHGSORV-VBHAUSMQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.51, ALogP 3.11, HBA 8, HBD 4, PSA 126.65, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(COc3cccc4ccccc34)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XFMPVPOVLSIVBU-ZYWWQZICSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.54, ALogP 3.02, HBA 9, HBD 4, PSA 135.88, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: OVJFQPIFXZBDKN-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.56, ALogP 2.38, HBA 4, HBD 5, PSA 128.3, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: TVFIUFWZBUOQNV-FQEVSTJZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.52, ALogP 2.82, HBA 3, HBD 5, PSA 128.3, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: WQGSJOUVABNUDY-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.51, ALogP 1.24, HBA 4, HBD 6, PSA 140.33, QED 0.18
Compound (SMILES): Cc1nc(C(c2ccccc2)c2ccccc2)oc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RJOLGHACSYBAFP-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.51, ALogP 2.61, HBA 5, HBD 5, PSA 154.33, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)no1)C(=O)O
InChIKey: WIMNRNLYGLYHJF-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1noc(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: WGOLVFJPSBVXMS-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nnc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIKey: XVLXSGJIEVEISG-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1oc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1)C(=O)O
InChIKey: DAFWJIQCPWKKEK-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.58, ALogP 3.97, HBA 5, HBD 5, PSA 154.33, QED 0.12
Compound (SMILES): Cc1nc(C(c2ccccc2)c2ccccc2)n(C)c1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VPUMPTUDSVDLLC-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.55, ALogP 2.35, HBA 5, HBD 5, PSA 146.12, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1coc(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: BAXWQAVOSJXPIM-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.48, ALogP 2.3, HBA 5, HBD 5, PSA 154.33, QED 0.19
Compound (SMILES): Cc1oc(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XBWJSDKSYBXGJG-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.51, ALogP 2.61, HBA 5, HBD 5, PSA 154.33, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)[nH]c1-c1ccccc1)C(=O)O
InChIKey: UGZOTXNTWGANNE-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.6, ALogP 3.7, HBA 4, HBD 6, PSA 156.98, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1c[nH]c(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: VQSBEOLLSPCBBL-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 434.5, ALogP 2.04, HBA 4, HBD 6, PSA 156.98, QED 0.16
Compound (SMILES): Cc1[nH]c(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RFBOIZXPIAOMAX-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.53, ALogP 2.34, HBA 4, HBD 6, PSA 156.98, QED 0.16
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)nc(C(c2ccccc2)c2ccccc2)n1C
InChIKey: PEHKXYVHFLFHLR-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 462.55, ALogP 2.35, HBA 5, HBD 5, PSA 146.12, QED 0.18
Compound (SMILES): Cn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIKey: JVKFXWSUASZQKK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated for 25 mins prior to substrate addition measured after 1 min by HTRF method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 648.94, ALogP 7.29, HBA 6, HBD 3, PSA 97.28, QED 0.18
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: BZYSILFNUIGABU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.45, ALogP 5.26, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: AFXYSMQWYAWGIV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 using PGH2 as substrate by RP-HPLC analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 453.34, ALogP 5.62, HBA 3, HBD 2, PSA 71.09, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)Nc3ccc(Br)cc3)c2)c1
InChIKey: BWNVYLNZPHKJED-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated for 25 mins prior to substrate addition measured after 1 min by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 622.89, ALogP 6.91, HBA 4, HBD 3, PSA 96.53, QED 0.24
Compound (SMILES): COCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2[nH]1
InChIKey: CWUCHFDQGIOAID-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 551.35, ALogP 6.85, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): O=C(Nc1ccnc2c(Nc3ccc(C(F)(F)F)cc3)nsc12)c1c(F)cccc1Cl
InChIKey: AURCMBSUQAJDNW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.85, ALogP 6.5, HBA 5, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): O=C(Nc1ccc2cnn(-c3ccc(Br)cc3)c(=O)c2c1)c1c(F)cccc1Cl
InChIKey: OLHAVUZFCRGFHC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 472.7, ALogP 5.19, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccnc3c(Nc4ccc(C(F)(F)F)cc4)nsc23)c1
InChIKey: DCHOUMQCXXCUJQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 562.02, ALogP 7.02, HBA 6, HBD 3, PSA 96.01, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3cnn(-c4ccc(C(F)(F)F)cc4)c(=O)c3c2)c1
InChIKey: DDKYJBHSKHGMFK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.97, ALogP 5.97, HBA 5, HBD 2, PSA 93.09, QED 0.32
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)ccc3c(=O)[nH]2)c1
InChIKey: VIPBSLDWIWDTTF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.27, ALogP 4.17, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Br)ccc3c(=O)[nH]2)c1
InChIKey: SARTZANIMQOQGA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.72, ALogP 4.28, HBA 3, HBD 2, PSA 74.85, QED 0.64
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)c1
InChIKey: NKZAXYMWQKPYLB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.82, ALogP 4.53, HBA 3, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(C4CC4)ccc3c(=O)[nH]2)c1
InChIKey: KABAQGIJUOUDLP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.89, ALogP 4.39, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc([N+](=O)[O-])ccc3c(=O)[nH]2)c1
InChIKey: KCBXIEQXOZERAQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.82, ALogP 3.42, HBA 5, HBD 2, PSA 117.99, QED 0.5
Compound (SMILES): COc1ccc2c(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3Cl)nc2c1
InChIKey: YSUKTVAFDYAGOL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.85, ALogP 3.52, HBA 4, HBD 2, PSA 84.08, QED 0.7
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
InChIKey: OVIIAFMCTRQPMZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-induced PGE2 production incubated for 30 mins prior to IL-1beta challenge measured after 18 to 24 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.92, ALogP 6.2, HBA 3, HBD 2, PSA 74.85, QED 0.34
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(N4CCC(C(F)(F)F)CC4)ccc3c(=O)[nH]2)c1
InChIKey: SRDRZPHIPMJCSV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 506.96, ALogP 5.29, HBA 4, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3c(=O)[nH]2)c1
InChIKey: MPTPJYHHVONQER-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.92, ALogP 6.2, HBA 3, HBD 2, PSA 74.85, QED 0.34
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)c(-c4ccc(C(F)(F)F)cc4)cc3c(=O)[nH]2)c1
InChIKey: DONOIZXTZSVGLP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 534.37, ALogP 6.85, HBA 3, HBD 2, PSA 74.85, QED 0.29
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)c(C4CC4)cc3c(=O)[nH]2)c1
InChIKey: ZYBAZXUXBBDVRI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 430.34, ALogP 5.05, HBA 3, HBD 2, PSA 74.85, QED 0.6
Compound (SMILES): COc1cc2c(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3Cl)nc2cc1Cl
InChIKey: FBHPJRMFCWKPNP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.3, ALogP 4.18, HBA 4, HBD 2, PSA 84.08, QED 0.65
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)c(N4CCOCC4)cc3c(=O)[nH]2)c1
InChIKey: GOKFUUKMHXOMCU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 475.38, ALogP 4.01, HBA 5, HBD 2, PSA 87.32, QED 0.58
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)c(N4CCC(C(F)F)CC4)cc3c(=O)[nH]2)c1
InChIKey: HPGITGRXODZEPA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 523.41, ALogP 5.65, HBA 4, HBD 2, PSA 78.09, QED 0.44
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: HCEPAGMKRSAQJJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.56, ALogP 4.72, HBA 7, HBD 3, PSA 108.06, QED 0.45
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCCCC3)cc2)c(O)cc1O
InChIKey: RNZLMRGTVWFDMV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 475.59, ALogP 5.88, HBA 6, HBD 3, PSA 98.83, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccc(-c2c(-c3cc(C(C)C)c(O)cc3O)noc2NC(=O)C2CC2)cc1
InChIKey: ZFHMXEXCXGJBAO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.58, ALogP 5.73, HBA 6, HBD 3, PSA 98.83, QED 0.37
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O
InChIKey: WPTKQGSGSKGHDM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 490.6, ALogP 4.64, HBA 7, HBD 3, PSA 102.07, QED 0.44
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCSCC3)cc2)c(O)cc1O
InChIKey: TUILDUSTRFDOPC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.63, ALogP 5.44, HBA 7, HBD 3, PSA 98.83, QED 0.4
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN(C(C)C)C(C)C)cc2)c(O)cc1O
InChIKey: IAXZECRNDOTGHO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 491.63, ALogP 6.51, HBA 6, HBD 3, PSA 98.83, QED 0.32
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN(C)CCc3ccccc3)cc2)c(O)cc1O
InChIKey: XVSUNACWJLYZAA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.65, ALogP 6.57, HBA 6, HBD 3, PSA 98.83, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCc4ccccc4C3)cc2)c(O)cc1O
InChIKey: SGNSAEIAPQQRJE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 523.63, ALogP 6.45, HBA 6, HBD 3, PSA 98.83, QED 0.26
Compound (SMILES): CC1CN(Cc2ccc(-c3c(-c4cc(C(C)C)c(O)cc4O)noc3NC(=O)C3CC3)cc2)CC(C)O1
InChIKey: LLRLVSMTALSDMY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 505.62, ALogP 5.5, HBA 7, HBD 3, PSA 108.06, QED 0.39
Compound (SMILES): CC1CC(C)CN(Cc2ccc(-c3c(-c4cc(C(C)C)c(O)cc4O)noc3NC(=O)C3CC3)cc2)C1
InChIKey: KXPSBWYDIUVSGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.64, ALogP 6.37, HBA 6, HBD 3, PSA 98.83, QED 0.35
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCCCC3C)cc2)c(O)cc1O
InChIKey: LKXZPCRZTJPDMW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.62, ALogP 6.27, HBA 6, HBD 3, PSA 98.83, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCC(N(C)C)CC3)cc2)c(O)cc1O
InChIKey: PATGSUWTMLNUFV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.66, ALogP 5.42, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN(C)CCN(C)C)cc2)c(O)cc1O
InChIKey: BRINRGZLMPLOHC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.62, ALogP 4.89, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN(C)C3CCCCC3)cc2)c(O)cc1O
InChIKey: VOHTVEKGONPVHC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.64, ALogP 6.66, HBA 6, HBD 3, PSA 98.83, QED 0.32
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c(O)cc1O
InChIKey: FFYGNZCFVJWTMP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 544.7, ALogP 5.95, HBA 7, HBD 3, PSA 102.07, QED 0.32
Compound (SMILES): CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)c(O)cc1O
InChIKey: NIFFFYPXJYKJJY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.7, ALogP 5.19, HBA 8, HBD 3, PSA 111.3, QED 0.35
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK499 from human ERG
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RZDIXWSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK499 from human ERG
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK499 from human ERG
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RZDIXWSQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human A2A receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RHNCMZPLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human A2A receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RZDIXWSQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human A2A receptor
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1
InChIKey: VDHZKMQNVHKLNZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Neutrophil Elastase Assay: Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bachem (Cat. No.: I-1270). All other materials were of the highest grade commercially available. The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5, containing 0.01% BSA. Assay conditions: Test compounds were prediluted in DMSO and subsequently in compound buffer (5% DMSO final). 5 uL of these compound dilutions were mixed with 10 ul Neutrophil elastase (9 ng/ml in assay buffer) in a black 384 well OptiPlate (Perkin Elmer, Cat No.: 6007270) and incubated for 15 min at room temperature. Subsequently 10 uL substrate solution in assay buffer were added (250 uM final concentration) and the plates were incubated for 60 min at room temperature. After inactivation of the enzyme, fluorescence intensities were measured at 380 nm excitation and 460 nm emission wavelengths. Each plate contains wells with a high value control (DMSO+enzyme+substrate) and wells with a low value control (DMSO+inactivated enzyme+substrate). IC50 values were estimated using a sigmoidal concentration response curve with variable slope.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 411.38, ALogP 4.81, HBA 3, HBD 0, PSA 64.41, QED 0.71
Compound (SMILES): N#Cc1ccc(C2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(=O)N2CCC2)cc1
InChIKey: MAAIYZJSIBUOTJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 494.47, ALogP 4.41, HBA 4, HBD 0, PSA 84.72, QED 0.63
Compound (SMILES): CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: LPHPBGSSYQRRMZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.5, ALogP 4.6, HBA 5, HBD 0, PSA 98.55, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1C1C2=C(CCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C(=O)N1CC1
InChIKey: NJYDZYZDBMOWCU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 526.52, ALogP 3.94, HBA 6, HBD 0, PSA 118.63, QED 0.56
Compound (SMILES): Cc1cc(N2C(=O)OC[C@@H]2C2CC2)nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1
InChIKey: ZZVOXOXVAUNOJV-IFXJQAMLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using a-ketoglutarate as substrate by fluorescence biochemical assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 438.92, ALogP 4.53, HBA 7, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2C2CC2)n1)c1cn(-c2ccc(F)cc2)cn1
InChIKey: NVEOHQXXRXOYNO-YVEFUNNKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using a-ketoglutarate as substrate by fluorescence biochemical assay
Measurement: IC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 442.88, ALogP 4.36, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(O)(C(F)(F)F)CC2)cc1F
InChIKey: IKPPFCUKLFZJEI-UPCLLVRISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using a-ketoglutarate as substrate by fluorescence biochemical assay
Measurement: IC50 < 15.9 nM (pChEMBL 7.798999786376953)
Descriptors: MW 537.56, ALogP 4.8, HBA 7, HBD 2, PSA 90.82, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(N)CC2)c(F)c1
InChIKey: CFXVZZKUNLNHGU-IVCQMTBJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using a-ketoglutarate as substrate by fluorescence biochemical assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 468.58, ALogP 3.84, HBA 7, HBD 2, PSA 96.61, QED 0.64
Compound (SMILES): Cc1nc(C(F)(F)F)c(Cl)n1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIKey: CVFPZOVMCUZTKC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in CV1 cells after 20 hrs by luciferase reporter co-transfection assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 690, ALogP 6.7, HBA 9, HBD 1, PSA 112.13, QED 0.19
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1Cc1cccc(Cl)c1
InChIKey: MTVNFTAROMBUMX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in CV1 cells after 20 hrs by luciferase reporter co-transfection assay
Measurement: EC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 572.01, ALogP 6.09, HBA 7, HBD 0, PSA 82.67, QED 0.25
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1c(F)cc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(Cl)cc1
InChIKey: CVVFLZOBPHEBLZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in CV1 cells after 20 hrs by luciferase reporter co-transfection assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.98, ALogP 6.31, HBA 7, HBD 0, PSA 82.67, QED 0.23
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-c1nc(C(C)C)oc1-c1ccc(OC(F)(F)F)cc1
InChIKey: NRSDWNVESRFSKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in CV1 cells after 20 hrs by luciferase reporter co-transfection assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 697.63, ALogP 8.25, HBA 8, HBD 1, PSA 107.45, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1
InChIKey: JRZHXPWLIFIBOK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.79, ALogP 2.72, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIKey: BELMOVXJXHEYJT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.34, ALogP 3.09, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: JUPURURDYZDQFU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 351.79, ALogP 3.47, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cc1csc(-n2nccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: WFVIVWANXDMMEG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.4, ALogP 3.46, HBA 6, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1F
InChIKey: MPNSNZPKUAKLLW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.78, ALogP 2.86, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): Cc1ccnc(-n2nccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: WZBBAWGHQYOPER-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 382.37, ALogP 3.4, HBA 5, HBD 1, PSA 76.88, QED 0.75