lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2[nH]ncc2c2sc(NC(=O)C3(Nc4ccc(Cl)cc4)CC3)nc12
InChIKey: YIAIWVFWUCOYKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.89, ALogP 4.72, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O
InChIKey: HLWURFKMDLAKOD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.4, ALogP 1.21, HBA 8, HBD 3, PSA 156.44, QED 0.72
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Inhibition of human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15/i1 assessed as reduction in 1 mM D-tryptophan saccharin-induced response
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIKey: WMKUUERVVQDFBK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 252.32, ALogP 3.54, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC1CCCCC1NC(=O)c1nsc(Cl)c1Cl
InChIKey: KCPWVUWKQVKUGH-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 293.22, ALogP 3.76, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: GSWIWXJHDSLEQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 490.98, ALogP 5.58, HBA 6, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(CO)Nc1ccc(Cl)cc1
InChIKey: PXKQKKHBHPRTEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.85, ALogP 3.24, HBA 6, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): COC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: UKIZAQQWJSEFEW-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.42, ALogP 3.01, HBA 7, HBD 3, PSA 109, QED 0.46
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: JZQPZFUOGWPPOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.89, ALogP 5.37, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: LEHFYLKYODNMCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.47, ALogP 4.52, HBA 6, HBD 4, PSA 111.8, QED 0.31
Compound (SMILES): CC(C)(Nc1ccc(F)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SFFYJMOAIFNGCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.45, ALogP 4.26, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZFWMAWDMXORLSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 548.55, ALogP 4.62, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: ZLPVQTFOPHTMQK-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.97, ALogP 6.6, HBA 6, HBD 4, PSA 111.8, QED 0.19
Compound (SMILES): O=C(CNc1cccc(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: ODBLPALGDXNFKK-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.38, ALogP 2.93, HBA 6, HBD 4, PSA 102.93, QED 0.46
Compound (SMILES): O=C(CNc1ccc(Cl)c(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: FJXAKWGPTCSFIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.83, ALogP 3.58, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: YJJUWEQVCJXIPR-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 357.83, ALogP 3.88, HBA 5, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: BDLBLCWMNJLLLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.88, ALogP 3.84, HBA 6, HBD 4, PSA 111.8, QED 0.4
Compound (SMILES): CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: JCAKIRPULCVXNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.41, ALogP 3.32, HBA 6, HBD 4, PSA 102.93, QED 0.45
Compound (SMILES): CC(Nc1ccc(Cl)cc1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: XNLQUWXXCRJCDC-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.85, ALogP 4.27, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CC(C)CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: FTMBNJPJFUAMIW-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.49, ALogP 4.34, HBA 6, HBD 4, PSA 102.93, QED 0.39
Compound (SMILES): CC(C)(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: RAOPEUTYHRNFHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 367.43, ALogP 3.71, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: UWZBUGMYQWUJLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.88, ALogP 4.66, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XKPQEHCOXUTCAV-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.94, ALogP 4.83, HBA 7, HBD 3, PSA 109, QED 0.36
Compound (SMILES): CC(C)OC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: SBPABOCHTJHRHL-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.97, ALogP 5.22, HBA 7, HBD 3, PSA 109, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: MLCHXEPEMWHPKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 510.93, ALogP 5.63, HBA 6, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XQKRWDLELRIZOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 510.93, ALogP 5.03, HBA 6, HBD 4, PSA 111.8, QED 0.3
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: ADUQCZZLBHMOBQ-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524.96, ALogP 6.02, HBA 6, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): CCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: SGOFJRIGAKFXAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 508.5, ALogP 4.91, HBA 6, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): CCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: QZCITBQFXYREEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.96, ALogP 5.42, HBA 6, HBD 4, PSA 111.8, QED 0.27
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: WOBKYDKXSVLQGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.97, ALogP 5.57, HBA 6, HBD 4, PSA 111.8, QED 0.26
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: PUELPOFWJXDUSU-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 508.5, ALogP 5.51, HBA 6, HBD 4, PSA 111.8, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: ICVWYIZCPUIPOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 494.47, ALogP 5.12, HBA 6, HBD 4, PSA 111.8, QED 0.29
Compound (SMILES): CC(C)(Nc1cccc(S(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FMUUGBFOPCVEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.51, ALogP 3.67, HBA 7, HBD 4, PSA 142.86, QED 0.33
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NS(C)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FHDYRKMYVDZJBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.98, ALogP 5.05, HBA 7, HBD 4, PSA 128.87, QED 0.27
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCC(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: UQHPGIWKYQJUIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 553.95, ALogP 3.89, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCC(=O)OCCO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: MXKWVQJXDBWLPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 564.55, ALogP 3.29, HBA 9, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CNC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: YCWRVLHIXKSYQM-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.94, ALogP 5.43, HBA 6, HBD 5, PSA 123.83, QED 0.24
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FNAWEKRTBLXUJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 469.88, ALogP 5.38, HBA 6, HBD 4, PSA 102.93, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NOCc2ccccc2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: OZZGCHZTKBHAMX-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.03, ALogP 6.54, HBA 7, HBD 4, PSA 121.03, QED 0.15
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(OCC(O)CO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: PEJLZSHWCASCSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.96, ALogP 4.41, HBA 8, HBD 5, PSA 132.39, QED 0.22
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCC(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: GAPTWFVBSQIGOP-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.54, ALogP 3.63, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCCS(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: VGAKNPKNIZJLEF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 618.06, ALogP 4.08, HBA 8, HBD 5, PSA 171.96, QED 0.18
Compound (SMILES): NC(=O)CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: UBGXMRPQIYVDEN-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 396.43, ALogP 2.17, HBA 7, HBD 5, PSA 146.02, QED 0.34
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCCC1
InChIKey: MUZVHXFGAFSONK-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 425.95, ALogP 5.58, HBA 5, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CC1
InChIKey: ZODPLLYTMWNTCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.86, ALogP 4.41, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: QTMWJQCPEOTFSB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.93, ALogP 4.59, HBA 7, HBD 3, PSA 109, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1F
InChIKey: YBLPMNNVXVEMKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 424.46, ALogP 3.85, HBA 6, HBD 4, PSA 111.8, QED 0.39
Compound (SMILES): CCC(=O)Nc1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1F
InChIKey: LTDFDPHSEHTUCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.49, ALogP 4.24, HBA 6, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2cccc(O)c2)CC1
InChIKey: PGETVCQNSNDKAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 365.42, ALogP 3.46, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: FVEIPMUKOTZXBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 440.92, ALogP 3.77, HBA 6, HBD 4, PSA 111.8, QED 0.38
Compound (SMILES): Cc1cc2[nH]ncc2c2sc(NC(=O)C3(Nc4ccc(Cl)cc4)CC3)nc12
InChIKey: YIAIWVFWUCOYKA-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.89, ALogP 4.72, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: UCVRLTXXBKZAOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.93, ALogP 4.61, HBA 6, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: AJPNQVZYWOGOKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.96, ALogP 5, HBA 6, HBD 4, PSA 111.8, QED 0.33
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Inhibition of human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15/i1 assessed as reduction in 0.1 mM saccharin-induced response
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: YWKCCOXVWMNFSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 582.99, ALogP 5.27, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ULMMSSXMAQOVME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 554.94, ALogP 4.49, HBA 7, HBD 5, PSA 149.1, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: GSWIWXJHDSLEQI-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.98, ALogP 5.58, HBA 6, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(CO)Nc1ccc(Cl)cc1
InChIKey: PXKQKKHBHPRTEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.85, ALogP 3.24, HBA 6, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ITHPWIHYZQLUIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 496.9, ALogP 4.77, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: JZQPZFUOGWPPOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 497.89, ALogP 5.37, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: LEHFYLKYODNMCD-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.47, ALogP 4.52, HBA 6, HBD 4, PSA 111.8, QED 0.31
Compound (SMILES): CC(C)(Nc1ccc(F)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SFFYJMOAIFNGCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.45, ALogP 4.26, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: OVBAFUGPHNUQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.97, ALogP 4.88, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZFWMAWDMXORLSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 548.55, ALogP 4.62, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): O=C(CNc1ccc(Cl)c(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: FJXAKWGPTCSFIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.83, ALogP 3.58, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: BDLBLCWMNJLLLI-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.88, ALogP 3.84, HBA 6, HBD 4, PSA 111.8, QED 0.4
Compound (SMILES): CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: JCAKIRPULCVXNW-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.41, ALogP 3.32, HBA 6, HBD 4, PSA 102.93, QED 0.45
Compound (SMILES): CC(C)(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: RAOPEUTYHRNFHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 367.43, ALogP 3.71, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: UWZBUGMYQWUJLU-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.88, ALogP 4.66, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: MLCHXEPEMWHPKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 510.93, ALogP 5.63, HBA 6, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XQKRWDLELRIZOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 510.93, ALogP 5.03, HBA 6, HBD 4, PSA 111.8, QED 0.3
Compound (SMILES): CCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: SGOFJRIGAKFXAH-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.5, ALogP 4.91, HBA 6, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): CCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: QZCITBQFXYREEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 524.96, ALogP 5.42, HBA 6, HBD 4, PSA 111.8, QED 0.27
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: WOBKYDKXSVLQGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 536.97, ALogP 5.57, HBA 6, HBD 4, PSA 111.8, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: ICVWYIZCPUIPOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 494.47, ALogP 5.12, HBA 6, HBD 4, PSA 111.8, QED 0.29
Compound (SMILES): CC(C)(Nc1cccc(S(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FMUUGBFOPCVEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.51, ALogP 3.67, HBA 7, HBD 4, PSA 142.86, QED 0.33
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NS(C)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FHDYRKMYVDZJBI-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.98, ALogP 5.05, HBA 7, HBD 4, PSA 128.87, QED 0.27
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCC(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: UQHPGIWKYQJUIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 553.95, ALogP 3.89, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCC(=O)OCCO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: MXKWVQJXDBWLPO-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 564.55, ALogP 3.29, HBA 9, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: FNAWEKRTBLXUJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.88, ALogP 5.38, HBA 6, HBD 4, PSA 102.93, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(OCC(O)CO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: PEJLZSHWCASCSY-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 543.96, ALogP 4.41, HBA 8, HBD 5, PSA 132.39, QED 0.22
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCC(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: GAPTWFVBSQIGOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.54, ALogP 3.63, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCCS(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: VGAKNPKNIZJLEF-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 618.06, ALogP 4.08, HBA 8, HBD 5, PSA 171.96, QED 0.18
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CC1
InChIKey: ZODPLLYTMWNTCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.86, ALogP 4.41, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: QTMWJQCPEOTFSB-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.93, ALogP 4.59, HBA 7, HBD 3, PSA 109, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1F
InChIKey: YBLPMNNVXVEMKC-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.46, ALogP 3.85, HBA 6, HBD 4, PSA 111.8, QED 0.39
Compound (SMILES): CCC(=O)Nc1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1F
InChIKey: LTDFDPHSEHTUCI-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.49, ALogP 4.24, HBA 6, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2cccc(O)c2)CC1
InChIKey: PGETVCQNSNDKAY-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 365.42, ALogP 3.46, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: FVEIPMUKOTZXBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 440.92, ALogP 3.77, HBA 6, HBD 4, PSA 111.8, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: UCVRLTXXBKZAOV-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.93, ALogP 4.61, HBA 6, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: AJPNQVZYWOGOKN-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 456.96, ALogP 5, HBA 6, HBD 4, PSA 111.8, QED 0.33
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Inhibition of human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15/i1 assessed as reduction in 120 mM sucrose-induced response
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: YWKCCOXVWMNFSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 582.99, ALogP 5.27, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ULMMSSXMAQOVME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 554.94, ALogP 4.49, HBA 7, HBD 5, PSA 149.1, QED 0.23
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(CO)Nc1ccc(Cl)cc1
InChIKey: PXKQKKHBHPRTEG-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.85, ALogP 3.24, HBA 6, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ITHPWIHYZQLUIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 496.9, ALogP 4.77, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: JZQPZFUOGWPPOG-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 497.89, ALogP 5.37, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): CC(C)(Nc1ccc(F)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SFFYJMOAIFNGCJ-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.45, ALogP 4.26, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: OVBAFUGPHNUQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (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 E expressed in Sf21 cells
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 568.97, ALogP 4.88, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZFWMAWDMXORLSP-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.55, ALogP 4.62, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): O=C(CNc1ccc(Cl)c(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: FJXAKWGPTCSFIG-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.83, ALogP 3.58, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CC(C)(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: RAOPEUTYHRNFHJ-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 367.43, ALogP 3.71, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: MLCHXEPEMWHPKH-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 510.93, ALogP 5.63, HBA 6, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XQKRWDLELRIZOC-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 510.93, ALogP 5.03, HBA 6, HBD 4, PSA 111.8, QED 0.3
Compound (SMILES): CCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: QZCITBQFXYREEJ-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.96, ALogP 5.42, HBA 6, HBD 4, PSA 111.8, QED 0.27