lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=NNc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12
InChIKey: QKWVMNHEYIXJMJ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.31, ALogP 3.49, HBA 3, HBD 3, PSA 68.86, QED 0.4
Compound (SMILES): C(=NNc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12
InChIKey: QKWVMNHEYIXJMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.31, ALogP 3.49, HBA 3, HBD 3, PSA 68.86, QED 0.4
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c3cc(I)ccc3n(C(=O)OC(C)(C)C)c2cn1
InChIKey: ZKDCPFIORUSWFM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 494.33, ALogP 5.53, HBA 6, HBD 0, PSA 70.42, QED 0.33
Compound (SMILES): NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: HMNDNGLWPPXDMJ-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 456.53, ALogP -1.93, HBA 9, HBD 6, PSA 184.24, QED 0.19
Compound (SMILES): CC(C)(CN)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: LCNAIFMSOWTUTF-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 585.68, ALogP -1.18, HBA 11, HBD 7, PSA 222.57, QED 0.11
Compound (SMILES): Cc1cnc(NC2CCN(C)CC2)nc1-c1c[nH]nc1C(C)C
InChIKey: DEQNZPVZBGIKEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: XVSGVXXZKSGHBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc(NC2CCN(C)CC2)ncc1Br
InChIKey: UNGSBCKKKYIIJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]c(Br)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: UONTVBODKZAAKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: MKJQNJOYGXZGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.46, ALogP 2.54, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: GNGCBEUJIURHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 363.47, ALogP 3.14, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccccn2)n1
InChIKey: MWCLTBGMRCVKNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 280.34, ALogP 3.13, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CDAAWCPGTNEIFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 336.4, ALogP 1.72, HBA 7, HBD 3, PSA 94.65, QED 0.67
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: BKZPGXYNQVAVMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.37, ALogP 2.43, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): c1cc(-c2c[nH]nc2C2CC2)nc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VYJAEGLVFKBLFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.44, ALogP 2.29, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CC(C)(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: LVRQXJFWSSIJHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 378.48, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)cc1
InChIKey: CTYBGHPMUGCYIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 416.46, ALogP 3.22, HBA 7, HBD 3, PSA 94.65, QED 0.46
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CHCNFXZXNLWZAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 378.48, ALogP 2.85, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)nn2)n1
InChIKey: KHGITEBUGKISDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2cnc(N3CCNCC3)cn2)n1
InChIKey: CBXUCIVRWLMEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(C3CCNCC3)cn2)n1
InChIKey: KGEGZSPPABUDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.91, ALogP 4.25, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: XPZKPFGKUNSEEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.93, ALogP 3.53, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(CCO)CC3)cn2)n1
InChIKey: DIXITDIZTSWFDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.96, ALogP 2.9, HBA 8, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNC(C)(C)C3)cn2)n1
InChIKey: JEEUJOMJWBHMCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC1CN(c2ccc(Nc3nccc(-c4c(C(C)C)n[nH]c4Cl)n3)nc2)CC(C)N1
InChIKey: RRMMUFLOCMXAIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-CQSZACIVSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: LOYSCNBYDPTSAA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 285.39, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCNCC2)n1
InChIKey: JKOBDZOYRWHJIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 286.38, ALogP 2.15, HBA 5, HBD 3, PSA 78.52, QED 0.8
Compound (SMILES): CCCC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCNCCCCNCCCN
InChIKey: SWPVFHZSTTYORI-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 425.66, ALogP 2.06, HBA 5, HBD 5, PSA 108.28, QED 0.22
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CC1
InChIKey: YSSBTWFASLVAGY-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 423.65, ALogP 1.67, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1
InChIKey: UIRMNVOEQMAKFM-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.73, ALogP 2.84, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 343.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in Xenopus oocytes at 1 to 10 uM by patch clamp technique
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): Cc1cnc(NC2CCN(C)CC2)nc1-c1c[nH]nc1C(C)C
InChIKey: DEQNZPVZBGIKEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3028 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: XVSGVXXZKSGHBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc(NC2CCN(C)CC2)ncc1Br
InChIKey: UNGSBCKKKYIIJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2507 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]c(Br)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: UONTVBODKZAAKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: MKJQNJOYGXZGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 5576 nM (pChEMBL 5.25)
Descriptors: MW 364.46, ALogP 2.54, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: GNGCBEUJIURHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.47, ALogP 3.14, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccccn2)n1
InChIKey: MWCLTBGMRCVKNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 280.34, ALogP 3.13, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CDAAWCPGTNEIFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 336.4, ALogP 1.72, HBA 7, HBD 3, PSA 94.65, QED 0.67
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: BKZPGXYNQVAVMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 5422 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.37, ALogP 2.43, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): c1cc(-c2c[nH]nc2C2CC2)nc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VYJAEGLVFKBLFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 15031 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.44, ALogP 2.29, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CC(C)(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: LVRQXJFWSSIJHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)cc1
InChIKey: CTYBGHPMUGCYIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.46, ALogP 3.22, HBA 7, HBD 3, PSA 94.65, QED 0.46
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CHCNFXZXNLWZAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.85, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)nn2)n1
InChIKey: KHGITEBUGKISDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3484 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2cnc(N3CCNCC3)cn2)n1
InChIKey: CBXUCIVRWLMEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3165 nM (pChEMBL 5.5)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(C3CCNCC3)cn2)n1
InChIKey: KGEGZSPPABUDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.91, ALogP 4.25, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: XPZKPFGKUNSEEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3073 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.93, ALogP 3.53, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(CCO)CC3)cn2)n1
InChIKey: DIXITDIZTSWFDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 8799 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.96, ALogP 2.9, HBA 8, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 10961 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 8258 nM (pChEMBL 5.079999923706055)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNC(C)(C)C3)cn2)n1
InChIKey: JEEUJOMJWBHMCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 10256 nM (pChEMBL 4.989999771118164)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC1CN(c2ccc(Nc3nccc(-c4c(C(C)C)n[nH]c4Cl)n3)nc2)CC(C)N1
InChIKey: RRMMUFLOCMXAIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 14072 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: LOYSCNBYDPTSAA-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.39, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCNCC2)n1
InChIKey: JKOBDZOYRWHJIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 286.38, ALogP 2.15, HBA 5, HBD 3, PSA 78.52, QED 0.8
Compound (SMILES): CCCC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCNCCCCNCCCN
InChIKey: SWPVFHZSTTYORI-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.66, ALogP 2.06, HBA 5, HBD 5, PSA 108.28, QED 0.22
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CC1
InChIKey: YSSBTWFASLVAGY-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.65, ALogP 1.67, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1
InChIKey: UIRMNVOEQMAKFM-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 465.73, ALogP 2.84, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity at human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in Xenopus oocytes at 1 to 10 uM by patch clamp technique
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): Cc1cnc(NC2CCN(C)CC2)nc1-c1c[nH]nc1C(C)C
InChIKey: DEQNZPVZBGIKEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 4184 nM (pChEMBL 5.380000114440918)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: XVSGVXXZKSGHBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc(NC2CCN(C)CC2)ncc1Br
InChIKey: UNGSBCKKKYIIJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]c(Br)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: UONTVBODKZAAKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: MKJQNJOYGXZGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 6498 nM (pChEMBL 5.190000057220459)
Descriptors: MW 364.46, ALogP 2.54, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: GNGCBEUJIURHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.47, ALogP 3.14, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccccn2)n1
InChIKey: MWCLTBGMRCVKNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.34, ALogP 3.13, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CDAAWCPGTNEIFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 336.4, ALogP 1.72, HBA 7, HBD 3, PSA 94.65, QED 0.67
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: BKZPGXYNQVAVMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 10065 nM (pChEMBL 5)
Descriptors: MW 390.37, ALogP 2.43, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): c1cc(-c2c[nH]nc2C2CC2)nc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VYJAEGLVFKBLFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 15634 nM (pChEMBL 4.809999942779541)
Descriptors: MW 362.44, ALogP 2.29, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CC(C)(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: LVRQXJFWSSIJHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.64