lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
InChIKey: CWQKPKYIMQTGJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 262.24, ALogP 1.76, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
InChIKey: HVWXMQOSMQSZLU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.34, ALogP 2.98, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)C1CCCCC1
InChIKey: WYHMIZJZCQZTDC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.36, ALogP 3.32, HBA 3, HBD 3, PSA 86.88, QED 0.8
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIKey: ZMWYSLJBNJUCRK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.32, ALogP 3.05, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: BDRDBXXWQDFXEC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.3, ALogP 3.33, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): O=C(NCC1CC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: VZNOTQXWDLWJSQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.3, ALogP 2.08, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: IZIPWCFRXVNDNX-MGCOHNPYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.35, ALogP 1.97, HBA 4, HBD 4, PSA 107.11, QED 0.67
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: CXBHMSHVCKEEGW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: BDRDBXXWQDFXEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.3, ALogP 3.33, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: CXBHMSHVCKEEGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]c2ccccc12
InChIKey: XQJXNILPLUCHQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
InChIKey: CWQKPKYIMQTGJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 262.24, ALogP 1.76, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: BDRDBXXWQDFXEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.3, ALogP 3.33, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: CXBHMSHVCKEEGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: LCQYMDMUCJFFKN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.59, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00232
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O43242
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13200
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62195
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P17980
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62333
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P43686
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62191
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P35998
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16186
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00487
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q99460
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q99436
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28070
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49720
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: A5LHX3
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P40306
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAA3
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O14818
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60900
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28066
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P25789
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P25788
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P25787
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P25786
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28072
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28065
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(C3=O)S(=O)(=O)CCN1
InChIKey: DYNWJTLTTJEPPR-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.43, ALogP 1.72, HBA 8, HBD 1, PSA 127.59, QED 0.66
Compound (SMILES): C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(NCCS1(=O)=O)C3=O
InChIKey: DYJUMFWVRNTZRF-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 437.43, ALogP 1.72, HBA 8, HBD 1, PSA 127.59, QED 0.66
Compound (SMILES): C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)C(=O)CC[C@@H]3O
InChIKey: LDBFCXDBDKSROL-DXJCSPRDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 2.21, HBA 5, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): CO[C@]12OC(O)C3=C1[C@@](C)(CCC3=O)c1cc3c(OS(=O)(=O)O)ccc(O)c3cc1C2=O
InChIKey: VEGXLIPPUQZJQC-AKQSQHNNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 462.43, ALogP 1.53, HBA 9, HBD 3, PSA 156.66, QED 0.57
Compound (SMILES): CC1=CCCC2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: QDENTZCNQRGGAZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 320.34, ALogP 3.63, HBA 4, HBD 1, PSA 71.44, QED 0.79
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3cccc(C(=O)O)c3)c(=O)c2c1
InChIKey: RCYRDLKSQJZDNH-DHZHZOJOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: WTKTVCYHQVVXTP-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 494.29, ALogP 4.86, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: MVOWNRVJTZXHJN-RIYZIHGNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ccc2nc(CCc3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: PRINHAMBHBTIRS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 384.44, ALogP 4.18, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3cccc(C(=O)O)c3)c(=O)c2c1
InChIKey: RCYRDLKSQJZDNH-DHZHZOJOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: WTKTVCYHQVVXTP-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 494.29, ALogP 4.86, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: MVOWNRVJTZXHJN-RIYZIHGNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: WTKTVCYHQVVXTP-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.29, ALogP 4.86, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: MVOWNRVJTZXHJN-RIYZIHGNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: WTKTVCYHQVVXTP-AWNIVKPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.29, ALogP 4.86, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: MVOWNRVJTZXHJN-RIYZIHGNSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: QRPKNPKHGNUFGK-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta catenin/Tcf4 (8 to 30 reisdues) (unknown origin) incubated for 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.88, ALogP 3.82, HBA 6, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human C-terminal His-tagged HDAC3 (1 to 428 residues)/human N-terminal GST-tagged NcoR2 (395 to 489 residues) expressed in sf9 cells using Fluor-de-lys as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: MTBODDPAHDHRTA-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.47, ALogP 4.28, HBA 6, HBD 0, PSA 68.95, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: PJKIYGUQEBFFSO-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.49, ALogP 3.85, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: MTBODDPAHDHRTA-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.47, ALogP 4.28, HBA 6, HBD 0, PSA 68.95, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: PJKIYGUQEBFFSO-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.49, ALogP 3.85, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE in human HCT-116 cells incubated for 1 hr by Western blot analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE1/UBA2 in human HCT-116 cells assessed as reduction in Ubc9-SUMO level incubated for 24 hrs by immunoblot analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 ~ 4.7 nM (pChEMBL 8.32800006866455)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.49, ALogP 2.31, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: ITTRLTNMFYIYPA-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 6258 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.98, ALogP 4.55, HBA 8, HBD 2, PSA 91.85, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
InChIKey: CMWRPDHVGMHLSZ-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Selectivity interaction (Upstate Kinase Profiler service (Millipore, enzymatic assay)) EUB0000056c CDK5
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
InChIKey: CMWRPDHVGMHLSZ-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cycB (unknown origin)
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
InChIKey: CMWRPDHVGMHLSZ-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.49, ALogP 2.31, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): COc1ccc2c(c1OC)N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: ZJAVHOMVDCMAMF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3Kalpha/p85alpha (unknown origin) using phosphatidylinositol and gamma-32P-ATP incubated for 20 mins by TLC assay or high-throughput membrane capture assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.37, ALogP 1.59, HBA 7, HBD 1, PSA 88.41, QED 0.91
Compound (SMILES): CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
InChIKey: WGYPOAXANMFHMT-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.47, ALogP 2.49, HBA 8, HBD 2, PSA 111.08, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
InChIKey: WGYPOAXANMFHMT-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.47, ALogP 2.49, HBA 8, HBD 2, PSA 111.08, QED 0.72
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2