lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: CFIJSMFSIQREBI-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: FPGWYWNWNJBCPS-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XWHPEIXOSGASFN-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YPWSGCQYXRRYDF-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 4007.45
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AMTOVGJPIRDLGT-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: QZTVFBHMNIFCEQ-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: RZGHNTSWGIVJFH-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 4008.43
Compound (SMILES): O=C(NCc1ccccc1)C1C(COP(=O)(O)O)C2CCCN2C1c1ccc2ccccc2c1
InChIKey: KYRFXCZAOWHNCK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 300 seconds followed by substrate addition by UV/Vis spectrophotometric analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 480.5, ALogP 4.02, HBA 4, HBD 3, PSA 99.1, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)C1C(COP(=O)(O)O)C2CCCN2C1c1ccccc1
InChIKey: OQBSZZRWZJKHLZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 300 seconds followed by substrate addition by UV/Vis spectrophotometric analysis
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 430.44, ALogP 2.86, HBA 4, HBD 3, PSA 99.1, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1)C1C(COP(=O)(O)O)C2CCCN2C1c1c(F)c(F)c(F)c(F)c1F
InChIKey: HSERPSNPHMBGCR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 300 seconds followed by substrate addition by UV/Vis spectrophotometric analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.39, ALogP 3.56, HBA 4, HBD 3, PSA 99.1, QED 0.22
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1C(COP(=O)(O)O)C2CCCN2C1c1ccc2ccccc2c1
InChIKey: GZRBPSILZAGQEV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 300 seconds followed by substrate addition by UV/Vis spectrophotometric analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 524.51, ALogP 3.75, HBA 6, HBD 3, PSA 117.56, QED 0.4
Compound (SMILES): C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O
InChIKey: VUQSZZXQGQSRJA-TWKBTRLKSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human A431 cells after 30 mins by TRAP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.42, ALogP 1.28, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): O=C1/C(=C\c2cccnc2)C(c2ccccc2)n2cccc21
InChIKey: XYGIHAVMXIAAGC-VBKFSLOCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.33, ALogP 3.75, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C1/C(=C\c2ccncc2)C(c2ccccc2)n2cccc21
InChIKey: HIKZBJPVOAHDJS-SSZFMOIBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 286.33, ALogP 3.75, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)NS(C)(=O)=O)c2cc(-c3cccs3)ccc2n1
InChIKey: ZJIWRRXPHCDIEE-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.62, ALogP 2.87, HBA 9, HBD 3, PSA 151.76, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: KNUNQKJHXZCDLM-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.47, ALogP 5.27, HBA 5, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: PYEAMMSYRJERMP-VWLOTQADSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.51, ALogP 5.14, HBA 6, HBD 2, PSA 114.82, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: XGGSNKUHNSVXHM-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.48, ALogP 4.84, HBA 6, HBD 3, PSA 125.82, QED 0.29
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1cc(C(=O)O)c2cc(-c3cccs3)ccc2n1
InChIKey: XRMAEPRYVMTQOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.47, ALogP 4.34, HBA 5, HBD 3, PSA 99.52, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: UKCWILSNXVOZQS-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.45, ALogP 4.75, HBA 5, HBD 4, PSA 136.82, QED 0.27
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: PUFQAOUEGKPRGD-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.47, ALogP 5.69, HBA 4, HBD 3, PSA 99.52, QED 0.32
Compound (SMILES): CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: DDIHZTFUIFPFOO-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.52, ALogP 6.47, HBA 4, HBD 3, PSA 99.52, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: IYRLCOILNQBJEJ-ZNOKPGKASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.98, ALogP 4.55, HBA 5, HBD 4, PSA 128.62, QED 0.25
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: BHBDKGIDYKROMY-BAJJQUEBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.01, ALogP 4.89, HBA 5, HBD 3, PSA 119.83, QED 0.27
Compound (SMILES): COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: DLJWCYCMLMVSML-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.5, ALogP 5.31, HBA 5, HBD 3, PSA 108.75, QED 0.29
Compound (SMILES): COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: USOUMMYIFYDJEI-ZZTDINLMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.98, ALogP 5.45, HBA 5, HBD 3, PSA 108.75, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccs3)ccc2n1
InChIKey: CZUZYJLPSLQMKQ-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.51, ALogP 3.88, HBA 7, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(Cl)c3)ccc2n1
InChIKey: LTZGVONWBPMCBP-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccccc3Cl)ccc2n1
InChIKey: KRJBPRIWWMVZOX-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc2n1
InChIKey: WARYZYXGEAOEDW-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cc(Cl)cc(Cl)c3)ccc2n1
InChIKey: YSZUSIJTIYHTRR-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.37, ALogP 5.13, HBA 6, HBD 3, PSA 125.82, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccccc3)ccc2n1
InChIKey: KRNJRDXXCPGUCY-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.48, ALogP 3.82, HBA 6, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(N3CCOCC3)ccc2n1
InChIKey: IYNYMBFCHOYHTL-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.49, ALogP 1.99, HBA 8, HBD 3, PSA 138.29, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: LQFYMROHWYBYDH-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.48, ALogP 4.84, HBA 6, HBD 3, PSA 125.82, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(CCc3ccc(Cl)cc3)ccc2n1
InChIKey: ZASXNSSSOJQGOZ-SANMLTNESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.98, ALogP 4.59, HBA 6, HBD 3, PSA 125.82, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: CRHBWGFUPXDNDU-HPHQOREJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.96, ALogP 4.98, HBA 6, HBD 3, PSA 125.82, QED 0.22
Compound (SMILES): CCCCCCc1ccc2nc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)cc(C(=O)O)c2c1
InChIKey: GPOOLZDIKMXUPQ-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.28, HBA 6, HBD 3, PSA 125.82, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(CO)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: WCXRTEQTXGUQMQ-VWLOTQADSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.5, ALogP 4.63, HBA 6, HBD 3, PSA 108.75, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(N)=O)c2cc(-c3cccs3)ccc2n1
InChIKey: DQIGVDHGDBGFJN-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 3.28, HBA 7, HBD 3, PSA 131.61, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cn(-c2ccnc3cc(Cl)ccc23)c(-c2c(Cl)cccc2Cl)n1)C(=O)O
InChIKey: YLVIIIJHZFIVFM-IBGZPJMESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 531.83, ALogP 6.28, HBA 5, HBD 2, PSA 97.11, QED 0.29
Compound (SMILES): Cc1cccc(C)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: RNLWKLLYIRKGRS-NRFANRHFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 490.99, ALogP 5.59, HBA 5, HBD 2, PSA 97.11, QED 0.35
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1cccc2ccccc12
InChIKey: NPGYKQZRLMPJJJ-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 487.56, ALogP 4.94, HBA 6, HBD 2, PSA 102.68, QED 0.35
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccc(C)cc1
InChIKey: JQUZETBZKCBLIE-SFHVURJKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.52, ALogP 4.09, HBA 6, HBD 2, PSA 102.68, QED 0.51
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: YIBAQVBOESAWHM-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 587.08, ALogP 5.77, HBA 7, HBD 2, PSA 115.57, QED 0.28
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N[C@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: QWNZBGNWUGSPGW-OAQYLSRUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 492.96, ALogP 4.98, HBA 6, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: OUZUXYQXCXYGMX-IBGZPJMESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Inhibition of NTS1 receptor (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: OUZUXYQXCXYGMX-LJQANCHMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): COc1ccccc1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: NGGSJBMHUSYTID-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 492.96, ALogP 4.98, HBA 6, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cn(-c2ccnc3cc(Cl)ccc23)c(-c2ccccc2)n1)C(=O)O
InChIKey: BRLINEUDSIBHPC-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 462.94, ALogP 4.97, HBA 5, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2ccccc12
InChIKey: KQEFWOPYRIREIY-IBGZPJMESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.54, ALogP 4.33, HBA 7, HBD 2, PSA 115.57, QED 0.36
Compound (SMILES): COc1ccccc1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2ccccc12
InChIKey: ZAOHUDBTLMWIMN-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 458.52, ALogP 4.33, HBA 6, HBD 2, PSA 106.34, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cn(-c2ccnc3ccccc23)c(-c2ccccc2)n1)C(=O)O
InChIKey: BVSRWZIQRFETGU-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 428.49, ALogP 4.32, HBA 5, HBD 2, PSA 97.11, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccncc1
InChIKey: DGSICICPWTYPLC-INIZCTEOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 438.48, ALogP 3.18, HBA 7, HBD 2, PSA 115.57, QED 0.53
Compound (SMILES): COc1ccccc1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccncc1
InChIKey: SANYNPPMPGHFIK-KRWDZBQOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 408.46, ALogP 3.17, HBA 6, HBD 2, PSA 106.34, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cn(-c2ccncc2)c(-c2ccccc2)n1)C(=O)O
InChIKey: HZXZWURHIFUYLB-KRWDZBQOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 378.43, ALogP 3.16, HBA 5, HBD 2, PSA 97.11, QED 0.66
Compound (SMILES): COc1ccc(-c2nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn2-c2ccnc3cc(Cl)ccc23)c(OC)c1
InChIKey: MSSVRMZTTHGMIT-NRFANRHFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): Cc1ccc(=O)n(-c2ccc(OCCCN(C)C)cc2)c1
InChIKey: JDZMYZLMLRGWKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) up to 60 mins by ADP-Glo assay
Measurement: IC50 = 14170 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.38, ALogP 2.48, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): Cc1ccc(=O)n(-c2ccc(OCCCN3CCCCC3)cc2)c1
InChIKey: MNQRLBOUFMWQFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) up to 60 mins by ADP-Glo assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): Cc1ccc(=O)n(-c2ccc(OCCCCN3CCCCC3)cc2)c1
InChIKey: QUJUKURTZCTMTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) up to 60 mins by ADP-Glo assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.47, ALogP 3.79, HBA 4, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): Cc1ccc(=O)n(-c2ccc(OCCCCCN3CCCCC3)cc2)c1
InChIKey: IGUMOCVJRAENHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) up to 60 mins by ADP-Glo assay
Measurement: IC50 = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 354.49, ALogP 4.18, HBA 4, HBD 0, PSA 34.47, QED 0.67
Compound (SMILES): Cc1ccc(=O)n(-c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RDCAWPHUGOUZLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) up to 60 mins by ADP-Glo assay
Measurement: IC50 = 54310 nM (pChEMBL 4.260000228881836)
Descriptors: MW 312.41, ALogP 3.01, HBA 4, HBD 0, PSA 34.47, QED 0.85
Compound (SMILES): CC1(C)C(/C=C/C(Cl)=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[Br-]
InChIKey: KKBSJWCHDKTMQU-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 726.43, ALogP 13, HBA 1, HBD 0, PSA 6.25, QED 0.1
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: OULLHRZBOHSCMV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.54, ALogP 4.31, HBA 7, HBD 5, PSA 177.26, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: YVYNZHGMLLXWDD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 552.62, ALogP 5.19, HBA 7, HBD 5, PSA 177.26, QED 0.12
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3cccc4cccnc34)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: LMSWYXWIVUAQTI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 553.6, ALogP 4.58, HBA 8, HBD 5, PSA 190.15, QED 0.13
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)N[C@H]3CC[C@H](N)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: KGURYHSVQMMONJ-IYARVYRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 487.56, ALogP 3.23, HBA 7, HBD 6, PSA 186.21, QED 0.21
Compound (SMILES): Br.Cc1cccc2c(=O)[nH]c(-c3ccc(CN)cc3)nc12
InChIKey: IAZHUZKFWJCFGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 265.32, ALogP 2.36, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIKey: OKFARBMRDHCVLP-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.99, ALogP 4.73, HBA 7, HBD 2, PSA 80.55, QED 0.4
Compound (SMILES): CN(CC(=O)O)c1ccnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1
InChIKey: JRJGTRFONPWMJF-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: HCMV Polymerase LANCE TR-FRET Assay: The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235 nM dATP, 350 nM dCTP, 350 nM dGTP, 235 nM dTTP, 12 nM biotin-16-dUTP, 23.5 nM Dig-primer/template, 2 nM GST-UL54. The assay volume is 10 μL. Each reagent is added as follow: 4 μL a+3 μL b+3 μL c; a: compound diluted in compound dilution buffer to obtain 12.5% DMSO; b: enzyme (GST-UL54) in 10 mM Hepes pH 7.5, 25 mM KCl, 5 mM MgCl2, 25 mM NaCl, 5% Glycerol, 0.67 mg BSA/mL, 1 mM TCEP w/o DMSO (2 nM GST-UL54 is present in the assay); c: substrate in 10 mM HEPES pH 7.5, 25 mM KCl, 5 mM MgCl2, 1 mM TCEP, 783 nM dATP, 1166 nM dCTP, 1166 nM dGTP, 783 nM dTTP, 40 nM biotin-16-dUTP, 78 nM Dig-primer (5'-/Dig/AGC TCG TTT AGT GAA CC-3')/template (5'-GAG GTC AAA ACA GCG TGG ATG GCG TCT CCA GGC GAT CTG ACG GTT CAC TAA ACG AGC T-3') w/o DMSO. The primer and template are annealed in 10 mM Tris-HCl pH 7.5, 50 mM NaCl at a respective concentration of 50 μM. They are incubated at 95 °C. for 5 min in a dry batch block. The block is removed from the dry bath and allowed to cool to RT. Aliquots are made and stored at −20 °C. To perform the assay, 3 μL of the enzyme solution is added to columns 2-12 and 14-24. The enzyme is substituted by the blank solution (b solution without enzyme) for columns 1 and 13 (blanks). The plate is centrifuged at 200×g for 30 sec. 3 μL of substrate solution is added to each well. The plate is centrifuged at 200×g for 30 sec. Plates are incubated at 37 °C. for 30 min. 5 μL of conjugate solution is added (25 mM Hepes pH 7.5, 0.1 M NaCl, 0.25% Tween-20, 1 mg/mL BSA, 12 mM EDTA, 24 nM Sreptavidin-APC, 342 ng/mL Anti-Dig-Europium). The plates are incubated at RT for at least 120 min. The signal is read on the Envision plate reader (Perkin-Elmer) or equivalent.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.99, ALogP 2.37, HBA 7, HBD 2, PSA 124.84, QED 0.46
Compound (SMILES): CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(-c4nn[nH]n4)cnc32)C1
InChIKey: WTYUKLNNBCZSDV-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: HCMV Polymerase LANCE TR-FRET Assay: The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235 nM dATP, 350 nM dCTP, 350 nM dGTP, 235 nM dTTP, 12 nM biotin-16-dUTP, 23.5 nM Dig-primer/template, 2 nM GST-UL54. The assay volume is 10 μL. Each reagent is added as follow: 4 μL a+3 μL b+3 μL c; a: compound diluted in compound dilution buffer to obtain 12.5% DMSO; b: enzyme (GST-UL54) in 10 mM Hepes pH 7.5, 25 mM KCl, 5 mM MgCl2, 25 mM NaCl, 5% Glycerol, 0.67 mg BSA/mL, 1 mM TCEP w/o DMSO (2 nM GST-UL54 is present in the assay); c: substrate in 10 mM HEPES pH 7.5, 25 mM KCl, 5 mM MgCl2, 1 mM TCEP, 783 nM dATP, 1166 nM dCTP, 1166 nM dGTP, 783 nM dTTP, 40 nM biotin-16-dUTP, 78 nM Dig-primer (5'-/Dig/AGC TCG TTT AGT GAA CC-3')/template (5'-GAG GTC AAA ACA GCG TGG ATG GCG TCT CCA GGC GAT CTG ACG GTT CAC TAA ACG AGC T-3') w/o DMSO. The primer and template are annealed in 10 mM Tris-HCl pH 7.5, 50 mM NaCl at a respective concentration of 50 μM. They are incubated at 95 °C. for 5 min in a dry batch block. The block is removed from the dry bath and allowed to cool to RT. Aliquots are made and stored at −20 °C. To perform the assay, 3 μL of the enzyme solution is added to columns 2-12 and 14-24. The enzyme is substituted by the blank solution (b solution without enzyme) for columns 1 and 13 (blanks). The plate is centrifuged at 200×g for 30 sec. 3 μL of substrate solution is added to each well. The plate is centrifuged at 200×g for 30 sec. Plates are incubated at 37 °C. for 30 min. 5 μL of conjugate solution is added (25 mM Hepes pH 7.5, 0.1 M NaCl, 0.25% Tween-20, 1 mg/mL BSA, 12 mM EDTA, 24 nM Sreptavidin-APC, 342 ng/mL Anti-Dig-Europium). The plates are incubated at RT for at least 120 min. The signal is read on the Envision plate reader (Perkin-Elmer) or equivalent.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.95, ALogP 2.03, HBA 8, HBD 2, PSA 138.76, QED 0.41
Compound (SMILES): COc1cc(N)nc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N(C)CC1(CO)COC1
InChIKey: MTAYIJKFIPCBHL-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: HCMV Polymerase LANCE TR-FRET Assay: The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235 nM dATP, 350 nM dCTP, 350 nM dGTP, 235 nM dTTP, 12 nM biotin-16-dUTP, 23.5 nM Dig-primer/template, 2 nM GST-UL54. The assay volume is 10 μL. Each reagent is added as follow: 4 μL a+3 μL b+3 μL c; a: compound diluted in compound dilution buffer to obtain 12.5% DMSO; b: enzyme (GST-UL54) in 10 mM Hepes pH 7.5, 25 mM KCl, 5 mM MgCl2, 25 mM NaCl, 5% Glycerol, 0.67 mg BSA/mL, 1 mM TCEP w/o DMSO (2 nM GST-UL54 is present in the assay); c: substrate in 10 mM HEPES pH 7.5, 25 mM KCl, 5 mM MgCl2, 1 mM TCEP, 783 nM dATP, 1166 nM dCTP, 1166 nM dGTP, 783 nM dTTP, 40 nM biotin-16-dUTP, 78 nM Dig-primer (5'-/Dig/AGC TCG TTT AGT GAA CC-3')/template (5'-GAG GTC AAA ACA GCG TGG ATG GCG TCT CCA GGC GAT CTG ACG GTT CAC TAA ACG AGC T-3') w/o DMSO. The primer and template are annealed in 10 mM Tris-HCl pH 7.5, 50 mM NaCl at a respective concentration of 50 μM. They are incubated at 95 °C. for 5 min in a dry batch block. The block is removed from the dry bath and allowed to cool to RT. Aliquots are made and stored at −20 °C. To perform the assay, 3 μL of the enzyme solution is added to columns 2-12 and 14-24. The enzyme is substituted by the blank solution (b solution without enzyme) for columns 1 and 13 (blanks). The plate is centrifuged at 200×g for 30 sec. 3 μL of substrate solution is added to each well. The plate is centrifuged at 200×g for 30 sec. Plates are incubated at 37 °C. for 30 min. 5 μL of conjugate solution is added (25 mM Hepes pH 7.5, 0.1 M NaCl, 0.25% Tween-20, 1 mg/mL BSA, 12 mM EDTA, 24 nM Sreptavidin-APC, 342 ng/mL Anti-Dig-Europium). The plates are incubated at RT for at least 120 min. The signal is read on the Envision plate reader (Perkin-Elmer) or equivalent.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 529.98, ALogP 1.04, HBA 9, HBD 3, PSA 149.01, QED 0.37
Compound (SMILES): Cn1cc(C2=C(c3nn(CCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BDYUCALGCSDPCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of recombinant ERK1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.51, ALogP 1.82, HBA 8, HBD 1, PSA 94.28, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3nn(CCCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: LSDXOZDAYQCMIO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 484.56, ALogP 2.6, HBA 8, HBD 1, PSA 94.28, QED 0.32
Compound (SMILES): C=Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: YOLCSIBXECLFBN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.54, ALogP 2.78, HBA 8, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: PCTRLDFLNMQXLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of recombinant ERK1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 498.59, ALogP 3.26, HBA 8, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(Cc2ccccc2)c2ccccc12
InChIKey: BBKNMSARGHNMDS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.63, ALogP 3.72, HBA 8, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): C=CCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: LROOHXOHTARELI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 496.57, ALogP 2.86, HBA 8, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCN2CCOCC2)c2ccccc12
InChIKey: JDXHICGJWBQDKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 583.69, ALogP 2.4, HBA 10, HBD 1, PSA 106.75, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12
InChIKey: BOPFKGWHXAFXQK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 564.65, ALogP 2.96, HBA 10, HBD 1, PSA 112.1, QED 0.26
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1c[nH]c2ccccc12
InChIKey: KQMFPLICYTUAOQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 456.51, ALogP 2.2, HBA 7, HBD 2, PSA 105.14, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2n[nH]c3ncccc23)=C1c1c[nH]c2ccccc12
InChIKey: OBPOFTYYYWRULZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 329.32, ALogP 2.01, HBA 4, HBD 3, PSA 103.53, QED 0.49
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)ccc1O
InChIKey: QFMIGYKAOSBQJF-WQLSENKSSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 310.31, ALogP 2.65, HBA 5, HBD 3, PSA 102.58, QED 0.46
Compound (SMILES): CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)ccc1O
InChIKey: KBVWUGVKEAPINO-LCYFTJDESA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 324.34, ALogP 3.04, HBA 5, HBD 3, PSA 102.58, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(O)c(OC)c2)cc1
InChIKey: TZZLZNRHOVAVGN-LCYFTJDESA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 324.34, ALogP 2.96, HBA 5, HBD 2, PSA 91.58, QED 0.65