lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: ORXTXYAREUUDIK-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.39, ALogP 3.76, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2noc(-c3ccccc3)n2)C1
InChIKey: PNIBYBLDGBGAGO-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 381.86, ALogP 4.72, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: ZOIBMCBBEPCGEY-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.86, ALogP 4.72, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](n2nnc(-c3ccccc3)n2)C1
InChIKey: RGHQBVIIDBWQEC-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.87, ALogP 3.78, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nnc(-c3ccccc3)[nH]2)C1
InChIKey: AWXSUAHCTMVIQR-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 380.88, ALogP 4.45, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nnc(-c3ccccc3)o2)C1
InChIKey: GHFGNOXJMIKLPM-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 381.86, ALogP 4.72, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): Fc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIKey: NIOFPSXTDKUONK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 351.48, ALogP 1.89, HBA 6, HBD 1, PSA 45.98, QED 0.85
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIKey: VBLBDLAOCVYISM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 347.51, ALogP 2.06, HBA 6, HBD 1, PSA 45.98, QED 0.85
Compound (SMILES): COc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIKey: DNONSJSRJGVOOV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 363.51, ALogP 1.76, HBA 7, HBD 1, PSA 55.21, QED 0.81
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: DHWSEXMNXLGQJB-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 690.7, ALogP 4.96, HBA 13, HBD 1, PSA 194.6, QED 0.15
Compound (SMILES): C=Cc1ccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1
InChIKey: LRNCBBGMAUQBSX-DYBHYMMPSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 671.74, ALogP 5.69, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(C)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: IMLFGOWNGHAQHV-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 659.73, ALogP 5.36, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(I)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: TXBBZSIJDCYPFL-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 771.6, ALogP 5.65, HBA 11, HBD 1, PSA 151.46, QED 0.19
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3I)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: UUPZDUKOVILMTP-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 771.6, ALogP 5.65, HBA 11, HBD 1, PSA 151.46, QED 0.19
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(N=[N+]=[N-])cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: AZOMFKVUQUDYHA-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 686.72, ALogP 5.99, HBA 12, HBD 1, PSA 200.22, QED 0.1
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(Cl)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: XJJYQQGEWILHAT-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 680.15, ALogP 5.7, HBA 11, HBD 1, PSA 151.46, QED 0.25
Compound (SMILES): CSc1cccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)c1
InChIKey: LHJDUDHPEOXQAT-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 691.8, ALogP 5.77, HBA 12, HBD 1, PSA 151.46, QED 0.18
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(C#N)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: JANLXDVWIISBJQ-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 670.72, ALogP 4.92, HBA 12, HBD 1, PSA 175.25, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3C)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: CMNSJZBBRGQRNB-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 659.73, ALogP 5.36, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): C=Cc1cccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)c1
InChIKey: FJCQBLMYDVANLB-DYBHYMMPSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 671.74, ALogP 5.69, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): COc1cccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)c1
InChIKey: ZCVVGVFAXADLNS-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 675.73, ALogP 5.06, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3F)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: BSSZCSYDAVWCHM-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 663.7, ALogP 5.19, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3Cl)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PBHTTWMIOJUAII-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 680.15, ALogP 5.7, HBA 11, HBD 1, PSA 151.46, QED 0.25
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: RDQBPSHUMNJMDS-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 660.72, ALogP 4.63, HBA 12, HBD 2, PSA 177.48, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIKey: QJBFPVNQIJKOCC-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 675.73, ALogP 5.06, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3C#N)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: XIOQUXRPNPEMHS-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 670.72, ALogP 4.92, HBA 12, HBD 1, PSA 175.25, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(O)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PXEZNJMSWQVGOE-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 661.7, ALogP 4.75, HBA 12, HBD 2, PSA 171.69, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Br)c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PHNIMSUCQHMIRC-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 742.59, ALogP 5.95, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: KVXVKPRHPZHTTR-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 708.69, ALogP 5.1, HBA 13, HBD 1, PSA 194.6, QED 0.15
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1F
InChIKey: NQHQOBCHCSVZNH-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 693.72, ALogP 5.2, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C)c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: FYJCZROQKHKRPP-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 677.72, ALogP 5.5, HBA 11, HBD 1, PSA 151.46, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Br)cc3F)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: MAVXPENGNYLBMJ-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 742.59, ALogP 5.95, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: QVECAJGDAAZIDE-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 688.71, ALogP 5.06, HBA 12, HBD 1, PSA 175.25, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(F)c(F)c3F)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: SVYJIBZKWJJCAK-AKDLFGOOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 699.68, ALogP 5.47, HBA 11, HBD 1, PSA 151.46, QED 0.2
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Cl)cc3I)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: MBDCACVGHDVRJD-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 806.05, ALogP 6.31, HBA 11, HBD 1, PSA 151.46, QED 0.17
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: KMBCTDWYKSFUMX-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 645.71, ALogP 5.05, HBA 11, HBD 1, PSA 151.46, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: BMGZOXSRJBBUHW-WMXYXYAOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 721.8, ALogP 6.72, HBA 11, HBD 1, PSA 151.46, QED 0.16
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PXWLUSGRVNCIQG-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 659.73, ALogP 5.36, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc4ccccc4c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: JBVAWWIORQPHCU-ZGSMWJSFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 695.77, ALogP 6.2, HBA 11, HBD 1, PSA 151.46, QED 0.18
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc4c(c3)OC(F)(F)O4)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: XHTFSTRYINTHEU-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 725.69, ALogP 5.37, HBA 13, HBD 1, PSA 169.92, QED 0.25
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCC2)n1
InChIKey: GZCDUXHGOAMQOY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 404.51, ALogP 5.97, HBA 4, HBD 1, PSA 64.35, QED 0.47
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCCC2)n1
InChIKey: NGLFZQRZNXSBMF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 418.54, ALogP 6.36, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: CPUUEDVSQQUHJT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): O=C(O)CCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: CQIMUFPBUPMGQW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 446.93, ALogP 6.49, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): O=C(O)CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: BMLASHCMXPKXRC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 474.99, ALogP 7.27, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3OCCCC(=O)O)nn2-c2ccccc2)cc1
InChIKey: COBLVXOZDMAXII-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.49, ALogP 5.76, HBA 4, HBD 1, PSA 64.35, QED 0.37
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)n1
InChIKey: IVNQICCRMDXWME-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 477.36, ALogP 6.21, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: MRNVIMBQRVDLEC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 by surface plasmon resonance assay
Measurement: Kd = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 398.46, ALogP 5.45, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): O=C(O)CCCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: NIHAIVDZQCOTDI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.49, ALogP 5.84, HBA 4, HBD 1, PSA 64.35, QED 0.35
Compound (SMILES): O=C(O)CCCCOc1ccccc1-c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)n1
InChIKey: STHDQXARECPOQG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 491.39, ALogP 6.6, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIKey: JKILHCDSIIJEOJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 by surface plasmon resonance assay
Measurement: Kd = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 416.45, ALogP 5.59, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)n1
InChIKey: WXZVIQMWLYGTHW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 by surface plasmon resonance assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477.36, ALogP 6.21, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: QEIXLCMDMQPYEZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 by surface plasmon resonance assay
Measurement: Kd = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): CC(C)c1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: OCTLQLOJFBDCBL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 440.54, ALogP 6.57, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: PYNNGKCFLBJJOH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 428.49, ALogP 5.46, HBA 5, HBD 1, PSA 73.58, QED 0.36
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2Cl)n1
InChIKey: DLWPLLKZMMWLHC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): COc1ccccc1-n1nc(-c2ccccc2OCCCC(=O)O)cc1-c1ccccc1
InChIKey: JTHHNEGXVSNWBD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate for the purpose of measurement, and to each well was added 40 μL of sodium phosphate buffer and a sodium phosphate buffer solution of FABP3 (AVISCERA BIOSCIENCE) (250 nM, 25 μL), and for a blank, 25 μL of sodium phosphate buffer was added. To each well was added as a detection reagent, a 1,8-ANS (ALDRICH) solution (10 μM, ethanol/sodium phosphate buffer solution=1:4 v/v, 25 μL), and ethanol solutions of compounds diluted to different concentrations were added in an amount of 10 μL each (the final ethanol concentration was 15%). The plate was shaken for 10 sec. in the plate reader and incubated for 10 min. at room temperature. Then, it was subjected to fluorescent measurement at an excitation wavelength of 355 nm and a measurement wavelength of 460 nm. Used for measurement was ARVO X One by PerkinElmer Japan.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 5.46, HBA 5, HBD 1, PSA 73.58, QED 0.36
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2cccc(Cl)c2)n1
InChIKey: SHAOOMDOURTRSR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCC2)n1
InChIKey: XIMIWBGHLPPYFN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 390.48, ALogP 5.58, HBA 4, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: GKKDDZFHJAKNQY-IBGZPJMESA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 378.88, ALogP 3.04, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: PKVDPLXJHQXEOF-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 378.88, ALogP 3.04, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: LLVALEUPUXIQNY-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.32, ALogP 3.69, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: POYZVUMNAYLQAL-INIZCTEOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.87, ALogP 3.18, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: MKGJNRZJXOPDCP-SFHVURJKSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 398.4, ALogP 3.41, HBA 4, HBD 1, PSA 35.94, QED 0.76
Compound (SMILES): COc1cccc(N2CCN(C[C@H](O)COc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: RWBIDZOJLVFIDZ-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.44, ALogP 3.28, HBA 5, HBD 1, PSA 45.17, QED 0.76
Compound (SMILES): O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: VKVZFLVANUHINZ-IBGZPJMESA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 428.88, ALogP 3.92, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: XMKAGJLOYCZDDK-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 446.87, ALogP 4.06, HBA 4, HBD 1, PSA 35.94, QED 0.65
Compound (SMILES): N[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: MZNGIVDQGHKNNT-MRXNPFEDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.38, ALogP 3.57, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccccc1)c1nc2ccc(-c3ccncc3)cc2c(=O)[nH]1
InChIKey: VIOPPLALGHQJHU-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 342.4, ALogP 3.23, HBA 4, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccccc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: KCFBWNCNVLHUFR-INIZCTEOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.38, ALogP 2.56, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1ccc(C(N)c2nc3ccc(-c4c[nH]nc4C)cc3c(=O)[nH]2)cc1
InChIKey: AATRABILWFVXRE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 361.41, ALogP 2.68, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): COc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: XEXJRQIFMJLDKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 2.37, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3ccncc3)cc12
InChIKey: NKKOAZFGRRTXCV-VQTJNVASSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.44, ALogP 3.46, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Nc1nccc(-c2ccc3nc([C@@H]4CNC[C@H]4c4ccccc4)[nH]c(=O)c3c2)n1
InChIKey: PUSXOXAIZFRKOX-DLBZAZTESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.44, ALogP 2.43, HBA 6, HBD 3, PSA 109.58, QED 0.5
Compound (SMILES): Cc1n[nH]cc1-c1ccc2nc([C@@H]3CNC[C@H]3c3ccccc3)[nH]c(=O)c2c1
InChIKey: DXRQXQREFAHWMM-RBUKOAKNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.44, ALogP 3.09, HBA 4, HBD 3, PSA 86.46, QED 0.52
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: CJDWZZDGEKRVQD-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 2.78, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: XOXMVRWFWDMQLD-INIZCTEOSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.82, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: XOXMVRWFWDMQLD-MRXNPFEDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.82, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc3c(N)noc3c2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: SAXCQSIHGVEJLK-INIZCTEOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.99, ALogP 3.9, HBA 8, HBD 3, PSA 128.07, QED 0.46
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc3c(N)nccc3c2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: NCPDRHSISPWFOE-IBGZPJMESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.03, ALogP 4.31, HBA 7, HBD 3, PSA 114.93, QED 0.45
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc(CN)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: GHSXVCRYIYQGQL-SFHVURJKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.01, ALogP 3.64, HBA 6, HBD 3, PSA 102.04, QED 0.56
Compound (SMILES): CCC[C@@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RAPDHNBJGHCCBN-XDHUDOTRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CCCC1(CCC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RYWJKIRGSBMQLN-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 499.06, ALogP 4.24, HBA 6, HBD 4, PSA 125.89, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC3(CCCC3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIKey: SXJDVALQPLDIFB-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 468.99, ALogP 3.22, HBA 6, HBD 4, PSA 125.89, QED 0.38
Compound (SMILES): C[C@@]1(CO)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: PLXLXZRIESUQKG-NYHFZMIOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 458.95, ALogP 1.66, HBA 7, HBD 5, PSA 146.12, QED 0.31
Compound (SMILES): CNC(=O)[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: UCZBZOOMFBXIHF-NPMXOYFQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.98, ALogP 1.41, HBA 7, HBD 5, PSA 154.99, QED 0.29
Compound (SMILES): C[C@@]1(C(=O)NCc2ccccc2)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: LANCEUQHFQJIJM-KCWXNJEJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 562.07, ALogP 2.98, HBA 7, HBD 5, PSA 154.99, QED 0.2
Compound (SMILES): CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: SGRULLUFZUJTLF-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 402.89, ALogP 1.76, HBA 6, HBD 4, PSA 125.89, QED 0.45
Compound (SMILES): CCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: LTPSUJWSMICZOD-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.91, ALogP 2.15, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: OHKPUUFGEUCTFI-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 430.94, ALogP 2.54, HBA 6, HBD 4, PSA 125.89, QED 0.41
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CC1)c2=O
InChIKey: KDQSLRVUMRUHLU-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 428.92, ALogP 2.29, HBA 6, HBD 4, PSA 125.89, QED 0.41
Compound (SMILES): CC(C)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: JQRUQFOTFCVURP-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 444.97, ALogP 2.79, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCCC1)c2=O
InChIKey: FMDWNZFBBPSANI-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 456.98, ALogP 3.07, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CC(C)(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: QEAHCGZDDCKZER-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.97, ALogP 2.93, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1(CO)CCCC1)c2=O
InChIKey: BPRGJAAARBNIQY-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 487, ALogP 2.44, HBA 7, HBD 5, PSA 146.12, QED 0.3
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NCC1CCCCC1)c2=O
InChIKey: POZRHKCUTNDGCT-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 485.03, ALogP 3.71, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CC(Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C)C(C)(C)C
InChIKey: SFYUYXPZZUJSDY-VYIIXAMBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.02, ALogP 3.57, HBA 6, HBD 4, PSA 125.89, QED 0.38
Compound (SMILES): COCC(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: HDKGLUNOJUAXSC-CVRLYYSRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.97, ALogP 2.17, HBA 7, HBD 4, PSA 135.12, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: HCONWOFFAXZHQA-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503, ALogP 2.47, HBA 8, HBD 4, PSA 152.19, QED 0.26
Compound (SMILES): Cc1ccc(CNc2nc(Cl)c3n(c2=O)[C@H](C(=O)NCc2ccc(C(=N)N)cc2)CC3(C)C)o1
InChIKey: FTOPQVDNDFHXDW-KRWDZBQOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.97, ALogP 3.23, HBA 7, HBD 4, PSA 139.03, QED 0.3
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2
InChIKey: QVDKIDCMKYACQU-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 368.44, ALogP 1.15, HBA 6, HBD 4, PSA 125.89, QED 0.43
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: RIBIGZGVLGIMMV-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 396.5, ALogP 1.89, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CC)CC
InChIKey: CFRLCDDUWRNXPN-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.55, ALogP 2.67, HBA 6, HBD 4, PSA 125.89, QED 0.36
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C[C@@]2(C)CC
InChIKey: SQPZLONZBQGPJQ-HTAPYJJXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 410.52, ALogP 2.28, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CCC)CCC
InChIKey: HODMEEMQMYLKEW-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 452.6, ALogP 3.45, HBA 6, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIKey: BOWCZWCYXWJVHD-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 414.9, ALogP 1.95, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: WNUGSIUWQLMFNK-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 442.95, ALogP 2.68, HBA 6, HBD 4, PSA 125.89, QED 0.4
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: PSBXYQNRXKCBMB-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): C=CC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: NICBZBFIOZDFFA-BXKMTCNYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.99, ALogP 3.24, HBA 6, HBD 4, PSA 125.89, QED 0.27