lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Inhibition of human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as reduction in 80 mM L-glutamate-induced response
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO-K1 cells assessed as dynamic mass redistribution (DMR) measured after 60 mins pretreated with PTX by G-protein coupling DMR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant His-tagged human AXL (473 to end residues) cytoplasmic domain expressed in insect cells by FRET assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Inhibition of recombinant full length His-tagged human STK16 expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Inhibition of human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as reduction in 8 mM L-glutamate-induced response
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO-K1 cells assessed as dynamic mass redistribution (DMR) measured after 60 mins pretreated with UBO-QIC by G-protein coupling DMR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant His-tagged human CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TrkA cytoplasmic domain (441 to 796 residues) expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Inhibition of human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15/i1 assessed as reduction in 150 mM sucrose-induced response
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells co-expressing G-alphaz assessed as cAMP production measured after 15 mins by BRET sensor assay
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of full length recombinant human DMPK expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant full length His-tagged human JNK1alpha1 expressed in baculovirus expression system by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as cAMP production measured after 15 mins by BRET sensor assay
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Inhibition of recombinant GST-tagged human EphA7 cytoplasmic domain expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant full length His-tagged human JNK2 (473 to end residues) expressed in baculovirus expression system at by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as modulation of relaxin H2 stimulated cAMP production by measuring relaxin H2 EC50 after 15 mins by BRET sensor assay
Measurement: EC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant full length His-tagged human JNK1alpha1 expressed in baculovirus expression system by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant full length GST-tagged human JNK3 expressed in baculovirus expression system by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 982.99 nM (pChEMBL 6.010000228881836)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant full length His-tagged human JNK2 (473 to end residues) expressed in baculovirus expression system at by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of recombinant human GST-tagged MLK1 expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 111.12 nM (pChEMBL 6.949999809265137)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant full length GST-tagged human JNK3 expressed in baculovirus expression system by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of recombinant human full length GST-tagged MLK2 expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 2554.7 nM (pChEMBL 5.590000152587891)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of recombinant human GST-tagged MLK1 expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of recombinant human full length GST-tagged MLK3 expressed in baculovirus expression system by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 3655.53 nM (pChEMBL 5.440000057220459)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of recombinant human full length GST-tagged MLK2 expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs in presence of 10% bovine serum by Hoechst-33342 staining-based assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of recombinant human full length GST-tagged MLK3 expressed in baculovirus expression system by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3C(C)C)nc1
InChIKey: NZSBFLDDHJCIGA-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 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.49, ALogP 4.02, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): COCCn1ncc2c(-c3ccc(C)cn3)cc(C(=O)NCc3cnc(C)cn3)cc21
InChIKey: UOCBAYMOOQWGMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 3.08, HBA 7, HBD 1, PSA 94.82, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CCC(C)C)nc1
InChIKey: JYDDCTCHITXHNX-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 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.54, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3CCC(C)C)nc1
InChIKey: HNBMXRXUZXPWRO-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 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.54, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: MPNBZJLDZOIHAR-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 448.53, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: RFDNTGJGXJPZQD-KRWDZBQOSA-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 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 400.48, ALogP 3.57, HBA 5, HBD 2, PSA 80.04, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: ZGTPQWKCFJTKSE-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 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.53, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CC(F)(F)F)nc1
InChIKey: BXVWDGLBZGTWFI-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.43, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3CC(F)(F)F)nc1
InChIKey: AMMKRLXQCYUPAB-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 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.43, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3-c2ccccc2)nc1
InChIKey: STJSWDOVKNKFNU-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 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.5, ALogP 4.42, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3-c2ccccc2)nc1
InChIKey: SKYSBAMGUGFUJU-INIZCTEOSA-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 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.46, ALogP 3.51, HBA 5, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): Cc1ccc(-n2ncc3c(-c4ccc(C)cn4)cc(C(=O)NCc4cnc(C)cn4)cc32)cc1
InChIKey: IKPGHRSYEVJPTH-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.53, ALogP 4.73, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cc1ccc(-n2ncc3c(-c4ccc(C)cn4)cc(C(=O)N[C@@H](C)CO)cc32)cc1
InChIKey: MHJPMFHNGKTJHR-KRWDZBQOSA-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 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.48, ALogP 3.81, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3-c2ccccc2C)nc1
InChIKey: BDSXWEQKLZRWIH-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 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.53, ALogP 4.73, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3-c2ccccc2C)nc1
InChIKey: MNDBFJPWTMCRLX-KRWDZBQOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 3.81, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3-c2ccccc2C(C)C)nc1
InChIKey: TYZFKVQYKKYAAW-SFHVURJKSA-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 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.54, ALogP 4.63, HBA 5, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2ccn3CC(C)C)nc1
InChIKey: IDKMCRWDGBFRJO-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 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.53, ALogP 4.7, HBA 5, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3CC(C)C)nc1
InChIKey: OWDAITQPPDDSMW-HNNXBMFYSA-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 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 366.47, ALogP 3.17, HBA 5, HBD 2, PSA 80.04, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2ccn3-c2ccccc2)nc1
InChIKey: JEFRBKGYXHTEFD-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 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.52, ALogP 5.03, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2ccn3-c2ccccc2)nc1
InChIKey: RXHQKJTUSYLGFC-KRWDZBQOSA-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 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2ccn3C(C)C)nc1
InChIKey: BBLMJFGGRMTWML-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 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.5, ALogP 4.62, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: ZLPVQTFOPHTMQK-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 = 172 nM (pChEMBL 6.760000228881836)
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: 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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 339.38, ALogP 2.93, HBA 6, HBD 4, PSA 102.93, QED 0.46
Compound (SMILES): O=C(CNc1cccc(F)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: LTPOSEQWPRIOGM-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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.37, ALogP 3.36, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: BTCQZFBDLCTJNW-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 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.85, ALogP 3.89, HBA 6, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: YJJUWEQVCJXIPR-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 357.83, ALogP 3.88, HBA 5, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: FFNTUEXHFXKFTR-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 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 338.4, ALogP 2.81, HBA 6, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: OYFMCTJAJOQUMU-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.49, ALogP 2.59, HBA 7, HBD 4, PSA 128.87, QED 0.38
Compound (SMILES): O=C(CNc1ccc2cn[nH]c2c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: WYHDWGBEHMLGBC-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.41, ALogP 3.1, HBA 6, HBD 4, PSA 111.38, QED 0.39
Compound (SMILES): Cc1cc2[nH]ncc2c2sc(NC(=O)CNc3ccccc3)nc12
InChIKey: NJFACZYFDXJKON-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 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.41, ALogP 3.53, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: JCAKIRPULCVXNW-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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 50 nM (pChEMBL 7.300000190734863)
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: 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 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.49, ALogP 4.34, HBA 6, HBD 4, PSA 102.93, QED 0.39
Compound (SMILES): CCC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: HCPRSMOENBWIIA-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 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 573, ALogP 6.99, HBA 6, HBD 4, PSA 111.8, QED 0.17
Compound (SMILES): Cc1ccc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)cc1
InChIKey: UMUWRRNZZXKOAY-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 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.46, ALogP 4.31, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: XKPQEHCOXUTCAV-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 = 160 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: 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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.97, ALogP 5.22, HBA 7, HBD 3, PSA 109, QED 0.33
Compound (SMILES): COC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: RUXYNOSALJFQEA-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 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 458.93, ALogP 4.83, HBA 7, HBD 4, PSA 121.03, QED 0.34
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: ADUQCZZLBHMOBQ-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 = 390 nM (pChEMBL 6.409999847412109)
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 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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 508.5, ALogP 4.91, HBA 6, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): CC(C)(Nc1cccc(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: XNZWKYGHHJMMSZ-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 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 463.44, ALogP 4.72, HBA 6, HBD 4, PSA 120, QED 0.34
Compound (SMILES): CC(C)(Nc1ccc(F)c(F)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: CZSBCKJIACNEDI-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.41, ALogP 5.3, HBA 5, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): CC(C)(Nc1ccc(F)cc1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: RSRKFXROJZFOAM-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 437.42, ALogP 5.16, HBA 5, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: PUELPOFWJXDUSU-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 508.5, ALogP 5.51, HBA 6, HBD 4, PSA 111.8, QED 0.26
Compound (SMILES): CC(C)(Nc1cccc(NS(C)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SLEACXKEUFFZPZ-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 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 512.54, ALogP 4.39, HBA 7, HBD 4, PSA 128.87, QED 0.3
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NC(=O)C2CC2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ISBMMEQKVMLOCZ-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 536.97, ALogP 6.02, HBA 6, HBD 4, PSA 111.8, QED 0.24
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 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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 546.98, ALogP 5.05, HBA 7, HBD 4, PSA 128.87, QED 0.27
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 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 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 564.55, ALogP 3.29, HBA 9, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CC(C)(Nc1ccc(Cl)cc1C(=O)NCC(N)=O)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: DFCKYOMLELNQJX-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 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 553.95, ALogP 3.89, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NC(=O)OCCO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: RUQCKUPFMSPOOF-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 556.95, ALogP 5.21, HBA 8, HBD 5, PSA 141.26, QED 0.21
Compound (SMILES): CNC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: YCWRVLHIXKSYQM-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.94, ALogP 5.43, HBA 6, HBD 5, PSA 123.83, QED 0.24
Compound (SMILES): CC(C)(Nc1ccc(Cl)nc1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZAVTUNDLFXKBOM-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 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 454.87, ALogP 5.07, HBA 6, HBD 3, PSA 95.59, QED 0.37
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(-n2cc[nH]c2=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: QVDUXSXBOMFTNR-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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 535.94, ALogP 5.15, HBA 7, HBD 4, PSA 120.49, QED 0.25
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: 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 = 300 nM (pChEMBL 6.519999980926514)
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 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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.96, ALogP 4.41, HBA 8, HBD 5, PSA 132.39, QED 0.22
Compound (SMILES): CON(C)C(=O)c1cc(Cl)ccc1NC(C)(C)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: WMTBTJNFWSQASI-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 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 540.96, ALogP 5.31, HBA 7, HBD 3, PSA 112.24, QED 0.29
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 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 = 39 nM (pChEMBL 7.409999847412109)
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 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 618.06, ALogP 4.08, HBA 8, HBD 5, PSA 171.96, QED 0.18
Compound (SMILES): O=C(CNc1ccccc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: RJHCSTPLDKBDIC-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 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.38, ALogP 3.22, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): O=C(CNc1ccc(F)cc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: PBTRJCXITCUKHK-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 341.37, ALogP 3.36, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: QILDHEURHSGJQY-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.43, ALogP 3.18, HBA 6, HBD 4, PSA 111.8, QED 0.42
Compound (SMILES): NC(=O)CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: UBGXMRPQIYVDEN-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 396.43, ALogP 2.17, HBA 7, HBD 5, PSA 146.02, QED 0.34
Compound (SMILES): COc1cccc(NC(CC(N)=O)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: OUQJVOKQUDFUHE-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 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.46, ALogP 2.48, HBA 7, HBD 4, PSA 135.02, QED 0.37
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1CCCN1c1ccc(Cl)cc1
InChIKey: WPUAUVLQGGVTCY-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 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.89, ALogP 4.43, HBA 5, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCC1
InChIKey: JIUQQBHMLCPYSQ-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 397.89, ALogP 4.8, HBA 5, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCC1
InChIKey: NDXNILZHRORWQJ-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.92, ALogP 5.19, HBA 5, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCCC1
InChIKey: MUZVHXFGAFSONK-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 = 245 nM (pChEMBL 6.610000133514404)
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(Nc2cccc(O)c2)CC1
InChIKey: PGETVCQNSNDKAY-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 365.42, ALogP 3.46, HBA 6, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: WXUROLRKIQYKKU-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.95, ALogP 4.97, HBA 7, HBD 3, PSA 109, QED 0.34