lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]21
InChIKey: KMXWTZIYEQGIFH-JFIYKMOQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(C)c(O)c(C)c3O[C@@H]21
InChIKey: NWLULZNUCXRIGV-AOIWGVFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 362.38, ALogP 1.86, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CCc1c(C)c2c(c(C)c1O)O[C@H]1C(=C(C)C(=O)[C@@H](O)[C@]1(C)OC)OC2=O
InChIKey: RDROCCUUDGVOON-HBFSDRIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 376.41, ALogP 2.11, HBA 7, HBD 2, PSA 102.29, QED 0.76
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIKey: WLZKCCYFHBISQS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.54, ALogP 3.7, HBA 7, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): CO[C@]1(C)[C@@H]2Oc3c(C)c(O)cc(C)c3C(=O)OC2=C(C)C(=O)[C@@H]1O
InChIKey: KMXWTZIYEQGIFH-JZXOWHBKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]21
InChIKey: KMXWTZIYEQGIFH-JFIYKMOQSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): CO[C@]1(C)[C@@H]2Oc3c(C)c(O)cc(C)c3C(=O)OC2=C(C)C(=O)[C@@H]1O
InChIKey: KMXWTZIYEQGIFH-JZXOWHBKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]21
InChIKey: KMXWTZIYEQGIFH-JFIYKMOQSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIKey: WLZKCCYFHBISQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 472.54, ALogP 3.7, HBA 7, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 4553 nM (pChEMBL 5.340000152587891)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c2c1P(C)(C)=O
InChIKey: KEOUPUFVTYPQHX-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.55, ALogP 3.61, HBA 7, HBD 4, PSA 111.8, QED 0.32
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cc(F)c(F)cc2CN3)CCNCC1
InChIKey: UTTLTLACXKGJRK-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.61, ALogP 4.87, HBA 8, HBD 3, PSA 88.4, QED 0.44
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccc(F)cc2CN3)CCNCC1
InChIKey: GSFKGRBPSVDVPD-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.59, ALogP 4.51, HBA 7, HBD 3, PSA 79.17, QED 0.51
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-SOLBZPMBSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CO[C@@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-BQFCYCMXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-KKUKJKQGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(C)c(O)c(C)c3O[C@@H]21
InChIKey: NWLULZNUCXRIGV-AOIWGVFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 362.38, ALogP 1.86, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CCc1c(C)c2c(c(C)c1O)O[C@H]1C(=C(C)C(=O)[C@@H](O)[C@]1(C)OC)OC2=O
InChIKey: RDROCCUUDGVOON-HBFSDRIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 376.41, ALogP 2.11, HBA 7, HBD 2, PSA 102.29, QED 0.76
Compound (SMILES): CO[C@]1(C)[C@@H]2Oc3c(C)c(O)cc(C)c3C(=O)OC2=C(C)C(=O)[C@@H]1O
InChIKey: KMXWTZIYEQGIFH-JZXOWHBKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]21
InChIKey: KMXWTZIYEQGIFH-JFIYKMOQSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Cl)cc1
InChIKey: HWIKUHWUZSGMCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 653.1, ALogP 6.69, HBA 8, HBD 2, PSA 142.61, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2C(=O)NO)cc1
InChIKey: WMYJDFANEQLDGP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in Escherichia coli BL21 (DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 20 to 30 mins by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(Cn2ncnc2-c2ccccc2)cc1
InChIKey: XQLHQQZDPISYFN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 16.93 nM (pChEMBL 7.769999980926514)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: NUXCYOOBZSNNRX-WSJKBMFASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1714.27
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c5c(=O)c6cc7c(cc6c(=O)c5c5c(=O)c6cc8c(cc6c(=O)c5c4c(=O)c3cc12)C(=O)c1occ2c1[C@@]8(C)CCC2)[C@]1(C)CCCc2coc(c21)C7=O
InChIKey: BFCIJTUOUVZWRO-RATTXREYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 948.94, ALogP 8.42, HBA 12, HBD 0, PSA 193.05, QED 0.1
Compound (SMILES): COc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: YAULVJSIQRRWRW-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 649.03, ALogP 2.46, HBA 11, HBD 3, PSA 160.84, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC[C@@H]2CCCN2C)CC1
InChIKey: AOLPVUVQHPPDEG-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 574.48, ALogP 5.85, HBA 7, HBD 1, PSA 79.82, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)NCC1CCN(Cc2ccccc2)CC1
InChIKey: SGYZYJFJXJFTKT-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.49, ALogP 2.85, HBA 4, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)[C@@H](N)C(C)C)cc1
InChIKey: LHKBMVVTDCJRMX-MPJPHXCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition constant measured every 2 mins for 20 mins by fluorescence based ELISA analysis
Measurement: Ki = 0.445 nM (pChEMBL 9.350000381469727)
Descriptors: MW 646.81, ALogP 2.71, HBA 9, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: AECUZSSDIDVFNL-GJZOFASJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of 6His-tagged PSMA (unknown origin) by fluorescence based assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1603.89
Compound (SMILES): CCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OCC[18F])nc4n23)c1
InChIKey: UKIKPPWRGOSMCX-KVTPGWOSSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.43, ALogP 4.31, HBA 7, HBD 0, PSA 74.43, QED 0.4
Compound (SMILES): CN(C)CCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3c(F)cccc3F)n2)c1
InChIKey: DQTGZYHNKSMMIB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) incubated for 90 mins using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.43, ALogP 4.27, HBA 6, HBD 3, PSA 82.18, QED 0.5
Compound (SMILES): OCCn1cc(-c2ccc3ncc(Cc4c(F)cc5ncccc5c4F)n3n2)cn1
InChIKey: KCRNAUITQWWDED-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 406.4, ALogP 3, HBA 7, HBD 1, PSA 81.13, QED 0.49
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3ccccc3)ncn2)c1
InChIKey: SWAPCFYOLJWGBA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.82, ALogP 4.06, HBA 5, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: RJYMXTYQGHBQCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 615.83, ALogP 5.04, HBA 8, HBD 0, PSA 78.22, QED 0.25
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIKey: CEYITZYIKGLXEN-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.46, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCCCCCCCC/C=N/NC(=N)N
InChIKey: QMJRRIATRJCIOK-GXDHUFHOSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of rat brain microsomes nSMase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 212.34, ALogP 2.6, HBA 2, HBD 3, PSA 74.26, QED 0.24
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(F)cc12
InChIKey: NLTPJGABPAYONH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant phosphorylation in human MOLM-14 cell incubated for 2 hrs
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 576.6, ALogP 5.08, HBA 6, HBD 2, PSA 87.38, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(Cn2ccc(OCc3c(-c4ccccc4Cl)noc3-c3cccs3)n2)cc1
InChIKey: NXQKRWNUFQHJDF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) by HTFR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 568.05, ALogP 7.91, HBA 7, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GSWOANAELZCXHE-MANLUGHYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 157.76 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.59, ALogP 5.69, HBA 3, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2)CC1
InChIKey: NKAAFQHJGCVXBL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.56, ALogP 4.16, HBA 7, HBD 2, PSA 78.32, QED 0.39
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](c4ccccc4)C[C@H]3[C@@H]1CCC2=O
InChIKey: VIZHECRTWMNURB-JVKFEPQXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.47, ALogP 5.41, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2cc(F)c(Cc3cnc(Nc4ccc(C#N)c(Cl)c4)o3)c(F)c2)cc1
InChIKey: VUCXWYMRLUWZGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.84, ALogP 6.35, HBA 5, HBD 1, PSA 85.64, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccccc3)cn21
InChIKey: PRWZRCQFQJWGLR-RFQIPJPRSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 318.33, ALogP 0.06, HBA 6, HBD 4, PSA 115.81, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2CCCCCc2ccccc2C(=O)O)c2ccccc12
InChIKey: RIBOWEPSZWLORJ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.57, ALogP 7.05, HBA 2, HBD 2, PSA 66.4, QED 0.27
Compound (SMILES): NC[C@@H](CNc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)c1ccccc1
InChIKey: HOIDDIAWOSDERZ-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.56, ALogP 5.03, HBA 5, HBD 4, PSA 108.72, QED 0.26
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/Cc1ccccc1
InChIKey: OMAYMEQRZUWECE-FYJGNVAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.4, ALogP 3.76, HBA 6, HBD 2, PSA 85.42, QED 0.67
Compound (SMILES): CCc1cnc(N2CCC(C(C)COC(=O)N3CCc4cc(S(C)(=O)=O)ccc43)CC2)nc1
InChIKey: XZSYLJROTVZWRR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 incubated for 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 472.61, ALogP 3.49, HBA 7, HBD 0, PSA 92.7, QED 0.64
Compound (SMILES): C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c1NC(=O)[C@@]3(O)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C
InChIKey: AKAPGGFVVBCFAJ-MCQITGPESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-PDBu binding to PKCdelta C1B domain (unknown origin) by competitive binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.63, ALogP 3.36, HBA 5, HBD 4, PSA 101.9, QED 0.46
Compound (SMILES): COCCOc1cc(N2CCCC2)nc(/C=C/c2nc(C)c(C)c(N(C)C)n2)n1
InChIKey: LEZYFSJKNNXAGO-CMDGGOBGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 398.51, ALogP 2.75, HBA 8, HBD 0, PSA 76.5, QED 0.63
Compound (SMILES): O=C(O)CCSc1ccncc1C(=O)N1CCOc2ccccc21
InChIKey: QMDYCFYLVVQKIN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 17240 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.39, ALogP 2.69, HBA 5, HBD 1, PSA 79.73, QED 0.84
Compound (SMILES): CC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1C[C@H]1CC[C@H](C(F)(F)F)CC1
InChIKey: MSBOECCXJARGLY-IAUHIMIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding Assay: Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (RL), 25-hydroxy [26,27-3H]-cholesterol (PerkinElmer, Cat. # NET674250UC), for a ligand binding site on a recombinant RORFigure US09796710-20171024-P00001Ligand Binding Domain (LBD) protein expressed as a 6×His-Glutathione-S-Transferase (GST) fusion. The assay was performed in 96-well SPA plates (PerkinElmer, Cat. #1450-401) in 50 mM HEPES buffer, pH 7.4, containing 150 mM NaCl, 5 mM MgCl2, 10% (v/v) glycerol, 2 mM CHAPS, 0.5 mM β-octylglucopyranoside and 5 mM DTT. Tested compounds were dissolved in DMSO, and semi-log (3.162×) serial dilutions of the compounds were prepared in the same solvent. Two μL of the DMSO solutions were mixed with 28 μL of 8.6 nM 25-hydroxy [26,27-3H]-cholesterol and 50 μL of 24 nM RORFigure US09796710-20171024-P00001LBD. The plate was shaken at 700 rpm for 20 min and incubated for 10 min at rt, after which 40 μL of poly-Lys YSi SPA beads (PerkinElmer, Cat. # RPNQ0010) were added to achieve 50 μg of the beads per well. The plate was incubated on an orbital shaker for 20 min and then for 10 min without agitation at rt. SPA signal for tritium beta radiation was registered on PerkinElmer Microbeta plate reader. Percent inhibition values were calculated based on the high signal obtained with DMSO control and the low signal observed with 10 μM standard RORFigure US09796710-20171024-P00001 inverse agonist T0901317 (SigmaAldrich, Cat. # T2320).
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 568.66, ALogP 4.37, HBA 7, HBD 2, PSA 112.49, QED 0.46
Compound (SMILES): CCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GPQZGTVZFASECT-GCSHOIHQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 389.94 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCCOc1ccc(C(=O)c2cccc(Cn3ccnc3)c2)cc1
InChIKey: XGZQSNZFKSUZJE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.39, ALogP 3.95, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): Cc1cc2cnc3[nH]ccc3c2n1[C@H]1CN(C(=O)CC#N)CC[C@H]1C
InChIKey: LKJRXQYMTPLADK-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 335.41, ALogP 3.15, HBA 4, HBD 1, PSA 77.71, QED 0.78
Compound (SMILES): COc1cc(/C=C2\Oc3c(ccc4c3CCC(C)(C)O4)C2=O)ccc1O
InChIKey: LMFRKIUAGPCEBF-WQRHYEAKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS expression in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 352.39, ALogP 4.12, HBA 5, HBD 1, PSA 64.99, QED 0.82
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC(C)(C)COc2ccc(F)cc21
InChIKey: MNXGNEBABBRZPL-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 369.4, ALogP 2.94, HBA 6, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2cc(Cl)c(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2Cl)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NJHIKCKHBGSNMX-ABSGTHFKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 977.99, ALogP 7.06, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): CC(C)COc1ccc(NC(=O)CCN)c(C#Cc2cc(OCc3ccccc3)ccc2C(=O)NC(=O)C(=O)O)c1OCC(C)C
InChIKey: IXCLEEDNZFVFKQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Antagonist activity at human his 6- trx tagged MCL1-Bim BH3 peptide by fluorescence polarization competition assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 629.71, ALogP 4.36, HBA 8, HBD 4, PSA 166.28, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2ccc3ncccc3c2)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: ARVQIIUZOWTXCL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 3.38, HBA 7, HBD 1, PSA 92.73, QED 0.43
Compound (SMILES): CC(C)CC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: PQMTWIVQXLFRBL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 339.44, ALogP 3.8, HBA 3, HBD 2, PSA 60.77, QED 0.89
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cnc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: XPSNYGKPDPRFPR-QJEGEVHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 970.2, ALogP -1.6, HBA 13, HBD 14, PSA 397.47, QED 0.02
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4cccc(Cl)c4)CC3)nc12
InChIKey: AWMFXFNXEZUOCG-FXRZFVDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.78, ALogP 6.75, HBA 3, HBD 1, PSA 36.36, QED 0.48
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: BARSGQAUTAPATR-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.6, ALogP 4.3, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)NC3CC3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNJJRLONMTPQV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) pre-incubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by mobility shifting assay
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 615.16, ALogP 4.19, HBA 10, HBD 4, PSA 140.82, QED 0.2
Compound (SMILES): O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N=C1c1ccc(Br)cc1
InChIKey: RYMXZGZXOABCOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 448.34, ALogP 2.55, HBA 4, HBD 1, PSA 78.84, QED 0.78
Compound (SMILES): c1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: LIZUKPPSELEOKS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.44, ALogP 3.16, HBA 6, HBD 1, PSA 66.51, QED 0.58
Compound (SMILES): C[C@]12Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]1C[C@@H](OC(=O)Oc1ccccc1)C[C@H]2OC(=O)Oc1ccccc1
InChIKey: FXQUITXUEGBSOF-WQAPMOEGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 34530 nM (pChEMBL 4.460000038146973)
Descriptors: MW 585.57, ALogP 5.46, HBA 11, HBD 1, PSA 143.62, QED 0.24
Compound (SMILES): COC(=O)/C(=C\c1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIKey: IVAQJHSXBVHUQT-OYKKKHCWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in HEK293 cells assessed increase in luciferase activity incubated for 24 hrs
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 519.58, ALogP 5.1, HBA 8, HBD 1, PSA 100.16, QED 0.24
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1cccs1
InChIKey: ICPVFRGDQHSLRX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.43, ALogP 4.66, HBA 5, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OC)c1)C(=O)CN(CC)CC
InChIKey: GEYCGHAJLJLJJP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 616.81, ALogP 5.6, HBA 9, HBD 1, PSA 115.81, QED 0.16
Compound (SMILES): O=C(Cn1cnc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CCO
InChIKey: QCQXHPGCLHGFID-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 576.53, ALogP 3.21, HBA 10, HBD 1, PSA 113.16, QED 0.43
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NS(C)(=O)=O)c2C#N)cc1
InChIKey: QAFDANAQCWQOFC-HSZRJFAPSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.62, ALogP 4.5, HBA 8, HBD 2, PSA 134.07, QED 0.32
Compound (SMILES): C1CNCCNCCCN(CCC[C@H]2CNCCCNCCNCCCN2)CCNC1
InChIKey: DJJMZDHPUKDYAB-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.73, ALogP -0.85, HBA 8, HBD 7, PSA 87.45, QED 0.3
Compound (SMILES): Cc1ccc2c(ccn2-c2cc(=O)c3ccccc3o2)c1
InChIKey: HAZSALCKQBKNIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 275.31, ALogP 4.05, HBA 3, HBD 0, PSA 35.14, QED 0.53
Compound (SMILES): COc1cc(-c2ccccc2NS(C)(=O)=O)ccc1N1CCC[C@@H](NC(=O)Nc2ncc(C(F)(F)F)cc2F)C1=O
InChIKey: BURKKFWHPLNTHR-HXUWFJFHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 595.58, ALogP 4.6, HBA 6, HBD 3, PSA 129.73, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIKey: ZFZAIHKQJBMYLO-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 326.4, ALogP 1.78, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): CC(=O)Nc1nc(NCc2ccccc2)c2ncn(C3O[C@H](CC(=O)NCc4ccccc4)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIKey: VLQLTFYXQDADEM-KDCJCDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki = 50530 nM (pChEMBL 4.300000190734863)
Descriptors: MW 615.65, ALogP 2.86, HBA 12, HBD 3, PSA 175.66, QED 0.21
Compound (SMILES): O=C1CCCc2c1cnn2-c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: LOGQWOWXHJRPIA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.36, ALogP 4.4, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1CCCCCc1ccccc1C(=O)O)c1ccccc1F
InChIKey: ZPIKYTBCPHTMJE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.47, ALogP 5.73, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCNC4)c2C)c1F
InChIKey: WHRNKVAUZKJEMF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 394.45, ALogP 3.44, HBA 5, HBD 2, PSA 68.18, QED 0.71
Compound (SMILES): CC(C)C(C(=O)O)C(C)NC(=O)Nc1ccc(Br)cc1
InChIKey: GYDLWCFVSYYOGO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 343.22, ALogP 3.32, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCN(C(C)C)CC3)c2n1
InChIKey: XJEAXFMCSBXXBP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 404.56, ALogP 3.17, HBA 7, HBD 2, PSA 102.06, QED 0.59
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: YTJOTKRDVPGQRE-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619, ALogP 2.45, HBA 10, HBD 3, PSA 151.61, QED 0.28
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2ccccc2C(F)(F)F)no1
InChIKey: ZYXWVPDZVJRNPH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 66920 nM (pChEMBL 4.170000076293945)
Descriptors: MW 399.37, ALogP 4.48, HBA 4, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)O)c2c1
InChIKey: TZORFOZZBMQHCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 278.31, ALogP 3.61, HBA 3, HBD 1, PSA 63.08, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4cc(C)ccc4n3[C@H](C)c3ccc(C)cc3)cc2)cc1
InChIKey: KXRMXSYBTLYHBF-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 551.71, ALogP 6.9, HBA 5, HBD 1, PSA 81.06, QED 0.23
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: NXDCMXPIRZHNRS-DLBZAZTESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.37, ALogP 2.47, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3cc(Cl)ccc3Cl)cc12
InChIKey: AEEGEUZLEZMGGE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 507.43, ALogP 5.38, HBA 7, HBD 2, PSA 77.38, QED 0.34
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3cccs3)cs2)c1
InChIKey: YCQAYYKPDURFRM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 537.67, ALogP 4.49, HBA 8, HBD 2, PSA 125.9, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)c3ncc[nH]3)cc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DSJMYOCWLYQGRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.86, ALogP 6.75, HBA 4, HBD 3, PSA 96.11, QED 0.26