lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1
InChIKey: BBAJRFXAJHAPJE-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43521
Assay: Inhibition of Bfl-1/Bim (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.55, ALogP 4.89, HBA 5, HBD 1, PSA 40.87, QED 0.46
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHCCHLPBPPBDAO-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 550.72, ALogP 4.71, HBA 6, HBD 2, PSA 66.07, QED 0.52
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: DABVJURXDMIZKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 365.46, ALogP 1.21, HBA 7, HBD 1, PSA 97.19, QED 0.87
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: LCXZICIILKXCSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 876.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 485.56, ALogP 4.9, HBA 6, HBD 2, PSA 79.38, QED 0.33
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OGWKZGFYTVDPTK-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 612.67, ALogP 5.35, HBA 6, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: ISNLUZCEVAWEFH-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 600.76, ALogP 5.54, HBA 7, HBD 2, PSA 66.07, QED 0.29
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3ccc(-c4ccc[nH]4)nn3)C3CCN2CC3)c1
InChIKey: ZKWHETNMJXBGTO-CTNGQTDRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.45, ALogP 2.95, HBA 5, HBD 1, PSA 66.93, QED 0.76
Compound (SMILES): Cc1onc(-c2ccccc2)c1C=CCCCCCNC(=O)CS
InChIKey: IUTMTBXLLAOWGT-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.48, ALogP 4.27, HBA 4, HBD 2, PSA 55.13, QED 0.53
Compound (SMILES): COc1ccc(C(c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1
InChIKey: BBAJRFXAJHAPJE-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43521
Assay: Inhibition of Bfl-1/Bim (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.55, ALogP 4.89, HBA 5, HBD 1, PSA 40.87, QED 0.46
Compound (SMILES): Cc1noc(-c2ccccc2)c1C#CCCCCCNC(=O)C(C)S
InChIKey: HAKJNBQITNLGKA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.49, ALogP 4, HBA 4, HBD 2, PSA 55.13, QED 0.45
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: DABVJURXDMIZKX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 365.46, ALogP 1.21, HBA 7, HBD 1, PSA 97.19, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SNHBRHBMEDWDNF-XIVIVISLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 671.88, ALogP 5.57, HBA 6, HBD 4, PSA 147.82, QED 0.14
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3ccc(-c4ccc[nH]4)nn3)C3CCN2CC3)c1
InChIKey: ZKWHETNMJXBGTO-CTNGQTDRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.45, ALogP 2.95, HBA 5, HBD 1, PSA 66.93, QED 0.76
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)cc1
InChIKey: JGQOMJGZCRMYPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.47, ALogP 4.97, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: CSIMBPGKVWPGTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: UWDRPHXOMMPVSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 448.88, ALogP 4.71, HBA 6, HBD 1, PSA 57.18, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccccc4)n3)cc2C(F)(F)F)CC1
InChIKey: CWFRZEJQFAQELA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.45, ALogP 4.66, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: DABVJURXDMIZKX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.46, ALogP 1.21, HBA 7, HBD 1, PSA 97.19, QED 0.87
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: CSIMBPGKVWPGTE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in mammalian expression system/CyclinD3 by KdELECT kinase assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: UWDRPHXOMMPVSE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in mammalian expression system/CyclinD3 by KdELECT kinase assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.88, ALogP 4.71, HBA 6, HBD 1, PSA 57.18, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccccc4)n3)cc2C(F)(F)F)CC1
InChIKey: CWFRZEJQFAQELA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in mammalian expression system/CyclinD3 by KdELECT kinase assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.45, ALogP 4.66, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HJEKFRDOAYXXRU-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3105 nM (pChEMBL 5.510000228881836)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): COc1cccc(CNc2nc(NC3CCCCC3N)nc3c2ncn3C(C)C)c1O
InChIKey: MWHBWCDATNLYGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.54, ALogP 3.42, HBA 9, HBD 4, PSA 123.14, QED 0.45
Compound (SMILES): COc1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C(C)C)c1O
InChIKey: PQQPHTALYJRLQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.54, ALogP 3.42, HBA 9, HBD 4, PSA 123.14, QED 0.45
Compound (SMILES): O=c1[nH]cc(-c2ccccc2F)c2nccn12
InChIKey: IRWDAQCCSODITK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 229.21, ALogP 1.83, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: LCXZICIILKXCSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 876.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 485.56, ALogP 4.9, HBA 6, HBD 2, PSA 79.38, QED 0.33
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SNHBRHBMEDWDNF-XIVIVISLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 671.88, ALogP 5.57, HBA 6, HBD 4, PSA 147.82, QED 0.14
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)cc1
InChIKey: JGQOMJGZCRMYPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.47, ALogP 4.97, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: CSIMBPGKVWPGTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: UWDRPHXOMMPVSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 448.88, ALogP 4.71, HBA 6, HBD 1, PSA 57.18, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccccc4)n3)cc2C(F)(F)F)CC1
InChIKey: CWFRZEJQFAQELA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.45, ALogP 4.66, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SNHBRHBMEDWDNF-XIVIVISLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 671.88, ALogP 5.57, HBA 6, HBD 4, PSA 147.82, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SNHBRHBMEDWDNF-XIVIVISLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 671.88, ALogP 5.57, HBA 6, HBD 4, PSA 147.82, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SNHBRHBMEDWDNF-XIVIVISLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 671.88, ALogP 5.57, HBA 6, HBD 4, PSA 147.82, QED 0.14
Compound (SMILES): N#Cc1ncc(C(=O)NCc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cn1
InChIKey: JRAIQKBXYKJLKW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of 6His-tagged human UCHL1 using Ub-Rh110Gly as fluorogenic substrate preincubated for 1 hr followed by substrate addition by plate reader analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 415.5, ALogP 2.98, HBA 5, HBD 2, PSA 107.77, QED 0.78
Compound (SMILES): CO[C@H](c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12)C(F)F
InChIKey: BUTBBLPIIYWSRL-PKTZIBPZSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 599.63, ALogP 6.02, HBA 7, HBD 1, PSA 87.66, QED 0.32
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3F)CC2)c1Cl
InChIKey: WVPVXMSMCDDGRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.85, ALogP 1.82, HBA 7, HBD 0, PSA 85.39, QED 0.67
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2c(C#N)cc(OC)c(CC(=O)O)c2n1
InChIKey: KLVJGWYSALLLCH-OHZJNBGDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 607.58, ALogP 2.82, HBA 11, HBD 1, PSA 194.66, QED 0.25
Compound (SMILES): COc1ccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)c(OC)c1
InChIKey: HCHNKNNYNWFVKH-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 497.58, ALogP 5.03, HBA 5, HBD 4, PSA 100.3, QED 0.2
Compound (SMILES): O=c1n(CC(F)CN2C3CCC2CC(OCc2ccccc2F)C3)nc2n1CCC2
InChIKey: JCSQQDHDPACKCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.49, ALogP 2.68, HBA 6, HBD 0, PSA 52.29, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(=O)O)CSCCC3=O
InChIKey: BOELHKCQRUMLHO-QRTSBAHYSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1855.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: GZABVAYTOVABDF-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 545.87
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2cc3ccccc3s2)c1
InChIKey: YLYMTVCDKMRMMN-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 441.6, ALogP 5.75, HBA 4, HBD 3, PSA 53.16, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4csc(Br)c4)cc3F)ncnc2cc1OC
InChIKey: QNVCSCOPGDYDIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2068 nM (pChEMBL 5.679999828338623)
Descriptors: MW 586.44, ALogP 5.88, HBA 7, HBD 3, PSA 114.47, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1)NC(=O)OC(C)(C)C
InChIKey: MPHWYACZDXREOJ-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.75, ALogP 6.77, HBA 7, HBD 2, PSA 98.78, QED 0.17
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CO[C@@H]1C=CO[C@H](CO)[C@@H]1O
InChIKey: NMCPEIVYVRUQEU-QWFCFKBJSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human N-terminal galectin 8 (4 to 158 residues) expressed in Escherichia coli TUNER (DE3) incubated for 20 hrs in presence of IPTG by fluorescence anisotropy
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 459.3, ALogP 2.43, HBA 7, HBD 2, PSA 93.81, QED 0.61
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: KWKSWRCWZPLZHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 357.44, ALogP 2, HBA 6, HBD 0, PSA 80.46, QED 0.72
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2NS(C)(=O)=O)CC1
InChIKey: QBVWTVAJGQIBKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.68, ALogP 4.28, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): C/C(=C\C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-LNVQSPMDSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat brain membrane preincubated for 15 mins followed by [3H]-AMPA addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(N(CCO)CCO)nc21
InChIKey: LWOAAFPWDPZGMV-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.48, ALogP 0.83, HBA 11, HBD 3, PSA 130.04, QED 0.34
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1c(C(F)(F)F)nc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: HVMPJYNZQWPYOE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.26, ALogP 4.19, HBA 6, HBD 1, PSA 76.04, QED 0.55
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1ccccc1F
InChIKey: OBQMJAUYRQOADS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.46, ALogP 5.04, HBA 3, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): O=C1NCC[C@@](c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)(C2CC2)O1
InChIKey: KEOPXKYXXMEWQZ-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 378.35, ALogP 3.8, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1n[nH]c2c1CCc1ccccc1-2
InChIKey: DYCBGOVCPLMMBA-ONNFQVAWSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.4, ALogP 1.46, HBA 4, HBD 2, PSA 91.92, QED 0.89
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: SVCGUEKIEDKSPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 537.6, ALogP 5.99, HBA 7, HBD 2, PSA 112.25, QED 0.18
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AVUXLVYBASDKOX-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 505.55, ALogP 2.22, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): C/C(=C/CC[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: OEHDXJSAUSRUGS-XDTMEGJNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat brain membrane preincubated for 15 mins followed by [3H]-AMPA addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 313.35, ALogP 1.2, HBA 4, HBD 4, PSA 123.93, QED 0.5
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1cnc2ccc(N3CCOCC3)cc2c1
InChIKey: QNRHXLFKFJJAGL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.5, ALogP 5.32, HBA 5, HBD 0, PSA 43.18, QED 0.45
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1N
InChIKey: PIKBEJREQFPUHZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 2.44, HBA 5, HBD 3, PSA 118.2, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCC(NS(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)(C(=O)NO)CC1
InChIKey: PLZHEWIMJLHYQI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 562.02, ALogP 3.52, HBA 6, HBD 3, PSA 125.04, QED 0.29
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: HLDHQEZGEQNXRU-PAVFIEEWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.38, ALogP 5.13, HBA 4, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3ncc(Cl)c(OC4CCCCC4)n3)cn2)cc1
InChIKey: LPFKHLSRWYMGQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.91, ALogP 3.95, HBA 8, HBD 3, PSA 114.19, QED 0.37
Compound (SMILES): CON(C)C(=O)Oc1cc(C)ccc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: YYACRVSEYDEYHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 415.88, ALogP 4.09, HBA 4, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): COc1c(OC[C@@H]2CCCO2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: YNMOYKDVDPHSHK-IRPSRAIASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 854.83, ALogP 9.94, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)s2)C1
InChIKey: QFEXUWCGOQWLRU-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.54, ALogP 4.79, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cl.O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1CCc1ccccc1
InChIKey: SNFOFCZASUSFEW-LRRYJFTCSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 344.37, ALogP 0.75, HBA 6, HBD 3, PSA 117.34, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3nc(S)[nH]c3c2)CC1
InChIKey: DCPWOXADKXEMCJ-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.38, ALogP 3.61, HBA 4, HBD 2, PSA 69.3, QED 0.45
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)ccc12
InChIKey: PPCVYOIHJUDHNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 992.3 nM (pChEMBL 6)
Descriptors: MW 440.84, ALogP 2.56, HBA 6, HBD 2, PSA 128.7, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: XGQOMGTVMVBTTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 476.58, ALogP 4.1, HBA 5, HBD 2, PSA 83.85, QED 0.39
Compound (SMILES): CCOc1cc(N2C[C@@H](C)n3ncc(-c4ccnc(C)c4)c3C2=O)ccc1C(F)(F)F
InChIKey: HSLIDIPXCLTHGW-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.43, ALogP 4.89, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): O=C(CCCCCCn1cc(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)cn1)NO
InChIKey: ZECYYPLQJFRHNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 455.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 538.03, ALogP 5.94, HBA 8, HBD 4, PSA 116.99, QED 0.09
Compound (SMILES): COc1cccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)c1
InChIKey: SFIBJCUNOQFKMM-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.55, ALogP 5.02, HBA 4, HBD 4, PSA 91.07, QED 0.22
Compound (SMILES): CCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: ZHXPPQIQAUQDQP-SPBMDOCQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CC1(CC/C=N/Nc2ncc(Cl)cc2C(F)(F)F)CCc2cc(OCc3ccc(F)cc3)ccc2O1
InChIKey: LYLKITZXILLNFB-RVDKCFQWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha transfected in african green monkey COS7 cells assessed transcriptional activation incubated for 24 hrs by luciferase assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 521.94, ALogP 7.43, HBA 5, HBD 1, PSA 55.74, QED 0.19
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIKey: FYJXMEVBZJEXMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.54, ALogP 4.71, HBA 7, HBD 2, PSA 95.93, QED 0.42
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: RQLBXYOKZOJWHL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.6, HBA 7, HBD 1, PSA 83.3, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC2)cnn1CC(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIKey: YUGWOSZNCGIGAC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full length human PDE10A incubated for 1 hr by topcount Scintillation plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.46, ALogP 2.39, HBA 7, HBD 1, PSA 97.42, QED 0.54
Compound (SMILES): COc1ccc(/C=N/C2=NNC(=O)C2c2ccc(Cl)nn2)cc1
InChIKey: AFDMADPROREDQJ-CAOOACKPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 329.75, ALogP 1.78, HBA 6, HBD 1, PSA 88.83, QED 0.87
Compound (SMILES): O=C1/C(=C/c2cn(CCN3CCOCC3)c3ccccc23)Oc2cc(OCCN3CCCCC3)ccc21
InChIKey: GXRWAXNMDLBGHG-BRPDVVIDSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of recombinant human SHIP2 (418 to 884 residues) using PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV/visible microplate spectrophotometric analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 501.63, ALogP 4.45, HBA 7, HBD 0, PSA 56.17, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: QCAFUHLRRULJSU-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1850.14
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(N4CCc5ncn(C(C)C)c5C4)n3)nc2)CC1
InChIKey: RLAAXHAIRXSBGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 479.61, ALogP 3.23, HBA 9, HBD 1, PSA 78.24, QED 0.55
Compound (SMILES): NC(=O)c1nc(N(c2cn[nH]c2)C2CC2)sc1-c1cc(C(=O)C2CC2)c[nH]1
InChIKey: DFHWIFZYZBURKJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 382.45, ALogP 2.85, HBA 6, HBD 3, PSA 120.76, QED 0.54
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNBHJTYIJMLFLC-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCCCCNC(=O)CSc2c(Cl)c(Cl)c(C(=O)O)c(C3=c4cc5c(c(S(=O)(=O)O)c4Oc4c3cc3c(c4S(=O)(=O)O)NC(C)(C)CC3C)=NC(C)(C)CC5C)c2Cl)cc1)c1ccccc1
InChIKey: CGAUVTQAUJHRRF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by renilla luciferase assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1401.99