lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-HRSNXOGASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-DVSCCNMFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-VYHOBJFOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: OHWUPSZMHRLUMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.59, ALogP 2.68, HBA 10, HBD 2, PSA 123.66, QED 0.55
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(OC)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: NTVNACFXAFFJQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 497.6, ALogP 3.54, HBA 10, HBD 2, PSA 129.65, QED 0.5
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)NC(C)(C)C
InChIKey: KZRDVFBPXXGSPD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 509.66, ALogP 3.03, HBA 9, HBD 3, PSA 126.46, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)C
InChIKey: QUFURWJAQILIFO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 508.67, ALogP 3.48, HBA 9, HBD 2, PSA 114.43, QED 0.48
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: DPZGKYJHTOSMIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 480.62, ALogP 3.45, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)O)cc3)c3c(N)ncnc32)CC1
InChIKey: CRKBRAMRALUIEK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 1.73, HBA 8, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)OC(C)(C)C
InChIKey: BAIXSQGNLALLTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.66, ALogP 2.99, HBA 10, HBD 1, PSA 111.63, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: XJGZXZXWDRLHBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 524.67, ALogP 3.7, HBA 10, HBD 2, PSA 123.66, QED 0.45
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: AICVIWJSFCXEOX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 438.93, ALogP 4.85, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIKey: ZVZKRCIQYYCPMS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.84, ALogP 3.61, HBA 7, HBD 1, PSA 121.86, QED 0.54
Compound (SMILES): O=c1nc2n(c3ccccc13)CC/C2=C\N1CCCC1
InChIKey: NNUPXPOFEIATAT-VAWYXSNFSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His6-tagged human recombinant PB1 bromodomain isoform 5 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 267.33, ALogP 2.24, HBA 4, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): O=c1nc2n(c3ccccc13)CC/C2=C\N1CCCCC1
InChIKey: DFTSYBDNBXZCKJ-OUKQBFOZSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His6-tagged human recombinant PB1 bromodomain isoform 5 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 281.36, ALogP 2.63, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CN1CCN(/C=C2\CCn3c2nc(=O)c2c(Cl)cccc23)CC1
InChIKey: VLPRXFLUVHYBBT-VAWYXSNFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.82, ALogP 2.04, HBA 5, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CCC(/C=C1\CCn2c1nc(=O)c1c(Cl)cccc12)CC
InChIKey: MMHUNORYEVIGHF-ZRDIBKRKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 302.8, ALogP 4.27, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: ZITVQRKKQVDOKD-KQYNXXCUSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 280.29, ALogP -0.91, HBA 9, HBD 4, PSA 131.34, QED 0.56
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(F)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WIVKXJACYNVLOA-XNIJJKJLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.38, ALogP -0.23, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): CNc1c(C#N)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HHEUYEHDABDOIZ-HTVVRFAVSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 320.31, ALogP -1.46, HBA 10, HBD 5, PSA 162.47, QED 0.45
Compound (SMILES): CNc1c(C(N)=O)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ASYKWFSRWBVUFN-ODDSTHBYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.32, ALogP -2.23, HBA 10, HBD 6, PSA 181.77, QED 0.36
Compound (SMILES): N#Cc1c(NCc2ccccc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OUDNVPMBLOCZKA-QEPJRFBGSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.41, ALogP 0.11, HBA 10, HBD 5, PSA 162.47, QED 0.4
Compound (SMILES): CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
InChIKey: PKFMISFXTVJIPA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of recombinant human mEH expressed in baculovirus expression system assessed as formation of 6-methoxy-2-naphthaldehyde preincubated for 5 mins followed by addition of CMNGC as substrate by fluorescent-based assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 445.3, ALogP 5.61, HBA 4, HBD 3, PSA 101.65, QED 0.46
Compound (SMILES): CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1
InChIKey: ULXKYEOCXYPCJV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of recombinant human mEH expressed in baculovirus expression system assessed as formation of 6-methoxy-2-naphthaldehyde preincubated for 5 mins followed by addition of CMNGC as substrate by fluorescent-based assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 460.32, ALogP 6, HBA 4, HBD 4, PSA 113.68, QED 0.36
Compound (SMILES): CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(C)=O)cc3)c2)c(Cl)c1
InChIKey: COJUHWBCRGCTDL-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of recombinant human mEH expressed in baculovirus expression system assessed as formation of 6-methoxy-2-naphthaldehyde preincubated for 5 mins followed by addition of CMNGC as substrate by fluorescent-based assay
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 444.31, ALogP 6.71, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CCCCCCCCCSC(C)C(N)=O
InChIKey: RZYSYBMLOXBABO-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 231.4, ALogP 3.34, HBA 2, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccccc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: DZTSPUIXGGCGGS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 666.77, ALogP 4.53, HBA 9, HBD 0, PSA 136.59, QED 0.18
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: IPNJQCVHNPGYOX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 680.8, ALogP 4.84, HBA 9, HBD 0, PSA 136.59, QED 0.17
Compound (SMILES): O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C/c1cnc[nH]1
InChIKey: XCPMMIISBZJPHR-OXTLUBNBSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length His-tagged human PDK1 expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 606.59, ALogP 4.5, HBA 6, HBD 4, PSA 137.98, QED 0.19
Compound (SMILES): CNCCCCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: KRKPRLULELNSDQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER-beta (unknown origin) by Lanthascreen-FRET assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 436.64, ALogP 7.15, HBA 4, HBD 3, PSA 57.42, QED 0.24
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIKey: JHABLDGSUDJNGT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER-beta (unknown origin) by Lanthascreen-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 532.64, ALogP 7.85, HBA 6, HBD 4, PSA 90.78, QED 0.16
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-LWBXAFNJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)O
InChIKey: DMRADHQGBFFENY-OZZUCMHZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-JXSMHEJGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): COc1ccc(/C=C(/C(=O)N(C)CCCCCCCCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: AJIJLKQDRINXAZ-XOKHWMEBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER-beta (unknown origin) by Lanthascreen-FRET assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 778.99, ALogP 10.37, HBA 9, HBD 3, PSA 122.85, QED 0.04
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro SYK Kinase Assay: SYK activity is measured by phosphorylation of a peptide substrate (Biotin-EPEGDYEEVLE) with [gamma-33P] ATP. The enzyme reaction was conducted at 20 uM ATP with 0.05 uCi [gamma-33P]ATP (2 uCi for 40 ul assay) and 10 uM peptide substrate at final volume of 40 ul in buffer containing 50 mM Hepes, pH 7.2, 1 mM dithiothreitol, 10 mM MgCl2, 100 uM Na3VO4, 0.1% BSA and 10% DMSO. The enzyme assay was carried out with human full length SYK in the presence or absence of ten compound concentrations. SYK and compound were pre-incubated for 10 minutes. Then, the enzymatic reaction was initiated by addition of ATP and peptide substrate. The reaction mixture was incubated at room temperature for 30 minutes. At the end of incubation, the reaction was terminated by transferring 25 ul of the reaction mixture to 100 ul of 10% streptavidin slurry containing 100 mM EDTA. The reaction product was captured on the affinity resin and sequentially washed on a filtration plate (Millipore, MABVNOB50) with 2M NaCl, 2M M NaCl in 1% phosphoric acid and water to remove free radio nucleotide. Then the incorporation of 33P into peptide substrate was quantified on a microplate scintillation counter.
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(-c3ccccc3)c2)CC1
InChIKey: USMAPSJMQVFIAW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 473.56, ALogP 3.29, HBA 6, HBD 2, PSA 98.4, QED 0.47
Compound (SMILES): CC(C)Oc1c(NC(=O)c2csc3c(=O)[nH]cnc23)cccc1C(=O)N1CCN(C)CC1
InChIKey: MJJJFOLDERHCND-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 455.54, ALogP 2.41, HBA 7, HBD 2, PSA 107.63, QED 0.61
Compound (SMILES): CCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OCCN2CCC(O)CC2)c1
InChIKey: VZWXALUQDOYOJQ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system using fluorescence-labeled substrate by off-chip mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.54, ALogP 3.47, HBA 9, HBD 2, PSA 100.7, QED 0.4
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: PDZMHDSORBHDFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.52, ALogP 4.13, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCC(CC(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: LZDWBBQKRMLWKK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccccc4C)CC3)c2c1
InChIKey: YIQUNQOTSWAGGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): Cc1cccc(CN2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c1
InChIKey: QZHMJQWRHNORFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4cccc(C)c4)CC3)c2c1
InChIKey: NQRYVGBVQHMKOV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: AIGIECZGNBILAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccc(C)cc4)CC3)c2c1
InChIKey: CAKSHRZUNPHCQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2Cl)CC1)NCCc1c[nH]c2ccccc12
InChIKey: PZQXXBORCKVRAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.96, ALogP 4.78, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccccc4Cl)CC3)c2c1
InChIKey: KUZCIBBEDSNZAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.99, ALogP 4.79, HBA 3, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(CC1CCN(Cc2cccc(Cl)c2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: SVUDZLKUEMZXNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 409.96, ALogP 4.78, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4cccc(Cl)c4)CC3)c2c1
InChIKey: ISXDWWZNJTUJSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 439.99, ALogP 4.79, HBA 3, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(CC1CCN(Cc2ccc(Cl)cc2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: SEBOWRDZPAEFHP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.96, ALogP 4.78, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: PQMNGGZQAQQCBO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.99, ALogP 4.79, HBA 3, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: QTSKGKRAUSQIQD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.49, ALogP 3.74, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: FYNDPJGSQYTAKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.52, ALogP 3.75, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCC(C(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: VQNHLBHTNLUGAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.52, ALogP 4.05, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4C)CC3)c2c1
InChIKey: VITNUIFTUFCBDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 405.54, ALogP 4.06, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIKey: AOFKRLHLJQSQAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 406.49, ALogP 3.65, HBA 4, HBD 2, PSA 91.27, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4[N+](=O)[O-])CC3)c2c1
InChIKey: ZMDMLFRVIBOLCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 436.51, ALogP 3.66, HBA 5, HBD 2, PSA 100.5, QED 0.41
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: PBCGIIRIOLOMJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.49, ALogP 3.88, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: WXTKBXGKRLFVQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 389.54, ALogP 4.52, HBA 2, HBD 2, PSA 48.13, QED 0.6
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-MYHBSPGJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-KISBHXPMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-MIAUDGAASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): Nc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: YHUAZSANAXCOGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 241.21, ALogP 1.67, HBA 6, HBD 1, PSA 107.83, QED 0.39
Compound (SMILES): Nc1ncc2cc3cnccc3c(N)c2n1
InChIKey: PQAQQDCVZZTPPJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 211.23, ALogP 1.34, HBA 5, HBD 2, PSA 90.71, QED 0.43
Compound (SMILES): Nc1ncc2cc3cnccc3cc2n1
InChIKey: HTMYPIWEXZOFDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 196.21, ALogP 1.76, HBA 4, HBD 1, PSA 64.69, QED 0.56
Compound (SMILES): COC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2ccc(OC)cc2nc1Cl)CCCC3
InChIKey: ONOUEXYCZMTYTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.94, ALogP 4.72, HBA 7, HBD 1, PSA 96.56, QED 0.44
Compound (SMILES): Cc1cccc(-c2coc3c(c(O)cc4occ(-c5cccc(C)c5)c(=O)c43)c2=O)c1
InChIKey: YODNETMUXGRYDW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 hrs by SRB assay (Rvb = 644.78 +/- 2.6 nM)
Measurement: IC50 = 40.12 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.43, ALogP 5.56, HBA 5, HBD 1, PSA 80.65, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)cc5)c(=O)c43)c2=O)cc1
InChIKey: TWCHPOVZCCAPMG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 hrs by SRB assay (Rvb = 644.78 +/- 2.6 nM)
Measurement: IC50 = 78.82 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.42, ALogP 4.96, HBA 7, HBD 1, PSA 99.11, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c43)c2=O)cc1OC
InChIKey: HPVJWIGUQJWCAE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 8 uM after 72 hrs by SRB assay (Rvb = 914.83 +/- 15.85 nM)
Measurement: IC50 = 597.21 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.48, ALogP 4.97, HBA 9, HBD 1, PSA 117.57, QED 0.32
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: COLGOADUHDTEQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 463.51, ALogP 5.39, HBA 6, HBD 0, PSA 64.85, QED 0.41
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RHBMPLODTPIHHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.49, ALogP 4.64, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccnn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: SPIQOKZSPASBRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 395.51, ALogP 4.37, HBA 6, HBD 0, PSA 64.85, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: CZUQGOKULOSSJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 396.5, ALogP 3.62, HBA 6, HBD 1, PSA 90.87, QED 0.57
Compound (SMILES): C/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: WBZJWJHVENOYEW-KGENOOAVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.51, ALogP 4.36, HBA 6, HBD 1, PSA 71.42, QED 0.52
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: MDEFTIHECCJTFN-FYJGNVAPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.5, ALogP 3.6, HBA 6, HBD 2, PSA 97.44, QED 0.52
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccn(-c2ccc(S(=O)(=O)/N=C/N(C)C)cc2)n1
InChIKey: UFJGBUCTTJVSSD-HZHRSRAPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 451.58, ALogP 4.25, HBA 6, HBD 0, PSA 80.45, QED 0.32
Compound (SMILES): COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IKOCQRADEXXKQB-VWLOTQADSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.65, ALogP 5.89, HBA 7, HBD 0, PSA 71.86, QED 0.33
Compound (SMILES): COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VUOLWEHRDLZMSR-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 504.64, ALogP 5.13, HBA 7, HBD 1, PSA 97.88, QED 0.39
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-CRZKTMBTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-FADLFELMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccccc2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SLARQSWPPHZLLS-GSXUIKSISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for URP -induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1059.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: TXZOTGRAIFZJDZ-YUURZWDMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for URP -induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1135.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2cccc3ccccc23)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SZLHFQCWYMFRCK-PDSARRMPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for URP -induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1109.32