lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O
InChIKey: GWXWVWQUYKMTOZ-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1/Bak (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 741.62, ALogP 8.8, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: XCSLJQFPTAZKDV-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 16490 nM (pChEMBL 4.78000020980835)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1cccc(C(=O)c2sc(Nc3ccccc3)nc2N)c1
InChIKey: LXKAYWZVBXYTGU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): [11CH3]N1CCC[C@H]1COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIKey: RWKPRGCPWHRQIL-OYROAHCFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [125I]5-A-85380 from alpha4beta2 nicotinic receptor in rat brain
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 329.83, ALogP 3.77, HBA 4, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIKey: CVIMBUQNJRLCFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.55, HBA 4, HBD 1, PSA 56.73, QED 0.45
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCCN2CCC1CC2
InChIKey: QOXAQJHELNUSKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.23, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)[C@@H](C)CN1
InChIKey: MIKIVVXHMFOLQJ-ZJUUUORDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.19, ALogP 2.63, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Oc1ccccc1)N1CCN2CCC1CC2
InChIKey: XWTAQEXSIBGWRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 246.31, ALogP 1.97, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN2CCC1CC2
InChIKey: GQFQQNUESWTTHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(Oc1ccccc1Cl)N1CCN2CCC1CC2
InChIKey: QDUOVDJLVGQJCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: ARTYZBLKDXNPKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(Oc1cccc(Oc2ccccc2)c1)N1CCN2CCC1CC2
InChIKey: AYCNUZWGWYNLIZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 3.76, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): O=C(c1ccccc1)c1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br
InChIKey: VVRPKFMCZNMWRF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 429.31, ALogP 3.96, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: QEOIYHQYAPCMQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 304.35, ALogP 3.25, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2cccc(N)c2)c2ccccc21
InChIKey: YXAORXPHJOQBAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 2, PSA 82.75, QED 0.55
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
InChIKey: QECSLNSAYMSPEK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.81, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): N#Cc1cc2c(N)n[nH]c2nc1N
InChIKey: QQMCPWOEDXMLTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 174.17, ALogP -0.01, HBA 5, HBD 3, PSA 117.4, QED 0.52
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: BBFPYPKCFNUHMC-HZPIKELBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 658.76, ALogP 3.79, HBA 8, HBD 4, PSA 188.59, QED 0.08
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(C(N)=O)cc2)c2ccccc21
InChIKey: AWDMKXGBNZUABM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 2.98, HBA 5, HBD 2, PSA 99.82, QED 0.6
Compound (SMILES): Nc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)c1
InChIKey: RVBRFMSEHNINPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.46, HBA 4, HBD 3, PSA 93.61, QED 0.49
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
InChIKey: QECSLNSAYMSPEK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 351.81, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
InChIKey: QECSLNSAYMSPEK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.81, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOZGSFYRTXKQQR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 334.38, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
InChIKey: QECSLNSAYMSPEK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 351.81, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOZGSFYRTXKQQR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.38, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1
InChIKey: MWRZPNGRLYXGKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 16789 nM (pChEMBL 4.78000020980835)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
InChIKey: QECSLNSAYMSPEK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 351.81, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOZGSFYRTXKQQR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 334.38, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxytryptamine 3 receptor
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): O=C(Oc1ccc(F)cc1)N1CCN2CCC1CC2
InChIKey: UIEUWYVLTWWADX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 264.3, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCN2CCC1CC2
InChIKey: RJVUHLWHGZVUSV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.41, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(Oc1ccc(Cl)c(Cl)c1)N1CCN2CCC1CC2
InChIKey: WBRGGQMRYYIKKQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.2, ALogP 3.27, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)N1CCN2CCC1CC2
InChIKey: MQZFLDZRBIKMGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): c1ccc2c(c1)ccn2CCCCCn1ccc2ccccc21
InChIKey: YYJZJNRCWKBQFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 302.42, ALogP 5.47, HBA 2, HBD 0, PSA 9.86, QED 0.42
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)C(=O)N3CCc4ccccc43)c2c1
InChIKey: MATLTILJQXAUTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 304.35, ALogP 3.25, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FKGDBTMNKZJMIZ-FTBISJDPSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 551.69, ALogP 2.6, HBA 6, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1CSc2ccccc2N(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: PKBQVEXWPHFKQK-NTISSMGPSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 425.51, ALogP 1.23, HBA 5, HBD 4, PSA 128.38, QED 0.41
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NC(=O)C(c3ccccc3)c3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: BIISVJPHVSVNLN-UFTMZEDQSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 577.71, ALogP 4.04, HBA 5, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): CC(C)(C)Nc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: KEHNGAHNKVLUSC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.38, ALogP 3.17, HBA 5, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: KQLPIHFVVIWKMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.58, HBA 5, HBD 2, PSA 94.03, QED 0.59
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2cncnc2)c2ccccc21
InChIKey: ANVSLTNBCKBMMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 2.67, HBA 6, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)cc1
InChIKey: CYHAKLALLTXPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.09, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): Cn1nc(N)c2cc(C#N)c(N)nc21
InChIKey: UADYXCCWXCCSER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.19, ALogP 0, HBA 6, HBD 2, PSA 106.54, QED 0.6
Compound (SMILES): CC(=O)Nc1nn(C)c2nc(N)c(C#N)cc12
InChIKey: FLSMYTMROULWFM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.23, ALogP 0.38, HBA 6, HBD 2, PSA 109.62, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2nn(-c3ccccc3)c(NC(C)=O)c2cc1C#N
InChIKey: ASHKDGWGEMYKIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 2.21, HBA 6, HBD 2, PSA 112.7, QED 0.76
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc(N)c4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: QAZVLWSSJSTKFI-HZPIKELBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 628.78, ALogP 3.46, HBA 7, HBD 5, PSA 171.47, QED 0.1
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)cc1
InChIKey: XWNKQLLEHLJVHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 2.97, HBA 4, HBD 3, PSA 110.68, QED 0.54
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccncc2)c2ccccc21
InChIKey: CMCICLOFEOTOBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 301.35, ALogP 3.28, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
InChIKey: CMMFUTDFYILBCW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
InChIKey: ZLUXKRIOOANRPI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
InChIKey: CMMFUTDFYILBCW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
InChIKey: ZLUXKRIOOANRPI-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
InChIKey: CMMFUTDFYILBCW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
InChIKey: ZLUXKRIOOANRPI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCN2CCC1CC2
InChIKey: RSRIXGQNDDWCGV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCN2CCC1CC2
InChIKey: AVUBBCJSYRFMJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): c1ccc2c(c1)ccn2CCn1ccc2ccccc21
InChIKey: FAGBBZXDIHAXQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 260.34, ALogP 4.3, HBA 2, HBD 0, PSA 9.86, QED 0.52
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@H](NCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: NKTJKVISRFDCFS-PKLMIRHRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 455.54, ALogP 1.16, HBA 6, HBD 5, PSA 148.61, QED 0.28
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CCN1C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: SBVQZCSYSAWFCG-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 539.68, ALogP 2.61, HBA 7, HBD 3, PSA 134.49, QED 0.38
Compound (SMILES): Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: ZBNWVQXJYIJWEI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 522.57, ALogP 8.58, HBA 3, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)CCN1
InChIKey: DAHBOMTYKJNSPP-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.17, ALogP 2.24, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): Cc1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: KBXCOZWHXPHSEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(Oc1ccc(-c2ccncc2)cc1)N1CCN2CCC1CC2
InChIKey: GQJAORNCZVETMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(Oc1ccc(Cl)c(F)c1)N1CCN2CCC1CC2
InChIKey: HKCDBLXAWUUUQZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.75, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): N#Cc1c(N2CCOCC2)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: JIVQOCIDPIWGFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 1.92, HBA 6, HBD 2, PSA 103.85, QED 0.75
Compound (SMILES): COc1nc(NNC(C)=O)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: GRVZQBLRRPUPTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 1.96, HBA 6, HBD 2, PSA 110.83, QED 0.84
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(N)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: OQTGEZALQHRODC-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 552.68, ALogP 1.8, HBA 7, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CN)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: OTZAVTUNTVGHRT-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 566.71, ALogP 1.67, HBA 7, HBD 5, PSA 171.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CCN)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: CQOJZJMHFIYOKH-GNAFDRTKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 580.74, ALogP 1.72, HBA 7, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: ZBNWVQXJYIJWEI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 522.57, ALogP 8.58, HBA 3, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)c1
InChIKey: SXTHIGQEJGIFGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: MFDANRLNPBAUHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.34, ALogP 4.89, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): Clc1ccc2[nH]ccc2c1
InChIKey: MYTGFBZJLDLWQG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 4300000 nM (pChEMBL 2.369999885559082)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(C(=O)O)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: PVRACKIYDISICZ-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 581.68, ALogP 1.91, HBA 7, HBD 5, PSA 182.75, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CCC(=O)O)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: MMPZEVQJEGAHIU-GNAFDRTKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 609.73, ALogP 2.23, HBA 7, HBD 5, PSA 182.75, QED 0.15
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)C[C@H](C)N1
InChIKey: KQGFUXLWVVOQMR-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.19, ALogP 2.63, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: AZSLHJRBOOKPRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Oc2ccccc2)cc1)N1CCN2CCC1CC2
InChIKey: QAUSYNLQLSUQSO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 3.76, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): O=C(Oc1ccc(-c2ccccn2)cc1)N1CCN2CCC1CC2
InChIKey: WZGDWVWFTZAOFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(Oc1ccc(-c2cccnc2)cc1)N1CCN2CCC1CC2
InChIKey: WXLWZHOKCOKCSK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cc1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br
InChIKey: PVGRYELUCCPKOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.23, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(C(=O)N1CCc2ccccc21)c1c[nH]c2ccc(Cl)cc12
InChIKey: GZUMZLGUPZZMDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 324.77, ALogP 3.59, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): O=C(C(=O)N1CCc2cc(Cl)ccc21)c1c[nH]c2ccc(Cl)cc12
InChIKey: CJHHELAEUASCSK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 359.21, ALogP 4.25, HBA 2, HBD 1, PSA 53.17, QED 0.55
Compound (SMILES): Clc1ccc2c(ccn2CCc2c[nH]c3ccc(Cl)cc23)c1
InChIKey: IXDIZOHXZOEHHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 329.23, ALogP 5.67, HBA 1, HBD 1, PSA 20.72, QED 0.5
Compound (SMILES): COc1nc(NN)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: ZRLOELOLJYGTJE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.28, ALogP 1.79, HBA 6, HBD 2, PSA 107.75, QED 0.65
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FFZCFFVAAPCHEU-BOXHHOBZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.67, ALogP 2.21, HBA 6, HBD 4, PSA 145.45, QED 0.24