lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor IXa (unknown origin)
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: DHHLNBBLQAWSMH-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 in human HeLa nuclear extract using Leu-Gly-Lys (TFA)-AMC as substrate incubated for 0.5 hrs by microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 612.78, ALogP 3.45, HBA 11, HBD 5, PSA 167.2, QED 0.11
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys (trifluoroacetyl)AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate preincubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(C(C)(C)O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: XOBSYLUTTSAWQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4-BD2 (unknown origin) incubated for 30 mins in presence of ATP by Alphascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.68, ALogP 3.36, HBA 9, HBD 2, PSA 99.51, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) extracted from baculovirus infected Sf9 cells by fluorogenic assay
Measurement: IC50 = 87.07 nM (pChEMBL 7.059999942779541)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C in HEK293 cells incubated for 60 mins by FLIPR assay
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: VVAWLNVSIDNTLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT6R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1248.41
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: DHHLNBBLQAWSMH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa nuclear extract using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 0.5 hrs by microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 612.78, ALogP 3.45, HBA 11, HBD 5, PSA 167.2, QED 0.11
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) using Ac-Gly-Ala-Lys(AMC) as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 167.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells at -80 mV holding potential measured after 4 mins by Qpatch assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta (unknown origin) transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(C(C)(C)O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: XOBSYLUTTSAWQU-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of His-tagged BRDT-BD1 (unknown origin) incubated for 30 mins in presence of ATP by Alphascreen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 522.68, ALogP 3.36, HBA 9, HBD 2, PSA 99.51, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 by fluorogenic assay
Measurement: IC50 = 58.11 nM (pChEMBL 7.239999771118164)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: VVAWLNVSIDNTLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5-HT7R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.41
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor XIa (unknown origin)
Measurement: IC50 = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: DHHLNBBLQAWSMH-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 in human HeLa nuclear extract using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 0.5 hrs by microplate reader analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 612.78, ALogP 3.45, HBA 11, HBD 5, PSA 167.2, QED 0.11
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) using ETDKacyl-Kmyr as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 142.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at RARgamma (unknown origin) transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: VVAWLNVSIDNTLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in HEK293 cells by patch-clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1248.41
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1s (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: DHHLNBBLQAWSMH-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 in human HeLa nuclear extract using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 0.5 hrs by microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 612.78, ALogP 3.45, HBA 11, HBD 5, PSA 167.2, QED 0.11
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 427.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 109.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 18030 nM (pChEMBL 4.739999771118164)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 207.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 107.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Granzyme A (SINGLE PROTEIN), Homo sapiens
UniProt: P12544
Assay: Inhibition of granzyme A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR transfected in HEK293T cells assessed as regulation of CYP3A4 expression incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2 adrenergic receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Granzyme K (SINGLE PROTEIN), Homo sapiens
UniProt: P49863
Assay: Inhibition of granzyme K (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 32.38 nM (pChEMBL 7.489999771118164)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at CAR (unknown origin) transfected on HEK293T cells assessed as regulation of CYP3A4 expression incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to H2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of Matriptase (unknown origin)
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 90 mins followed by substrate addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to H3 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 120 mins followed by substrate addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 17.19 nM (pChEMBL 7.760000228881836)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) preincubated for 120 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to H4 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to M1 receptor (unknown origin)
Measurement: Ki = 640.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Inhibition of prostasin (unknown origin)
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Serine protease 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQR3
Assay: Inhibition of marapsin (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N(C)CCN(C)C
InChIKey: VALPMQNEKWRIKL-QVYRIUEQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 190.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 594.76, ALogP 5.22, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C[C@]1(c2cccc(Cl)c2F)CN(c2ccc([C@@H]3COCCN3)cn2)C(=O)c2cnc(NC3CN(C(=O)c4cccnn4)C3)c(F)c21
InChIKey: YQELOKZFSMUZRL-NRUKRWIHSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 647.09, ALogP 3.76, HBA 9, HBD 2, PSA 125.47, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(F)cc1Cl
InChIKey: IMRRRMOSAKYKTM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.97, ALogP 4.22, HBA 9, HBD 1, PSA 92.11, QED 0.42
Compound (SMILES): Cc1cc(C(=O)NC[C@@H](N)C(=O)O)sc1-c1ccccc1Br
InChIKey: JAUMVYNYQDLYFS-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.27, ALogP 2.63, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CCC(c1ccc(N2CCC[C@@H](NCC3CCC3)C2)nn1)n1cc(-c2cncc(OC)c2)nn1
InChIKey: XPIFREIXKRNWBB-CGHJUBPDSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.6, ALogP 3.5, HBA 9, HBD 1, PSA 93.88, QED 0.52
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: YXGHVVYOWRTWJV-CQSZACIVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 452.44, ALogP 4.42, HBA 6, HBD 1, PSA 97.89, QED 0.48
Compound (SMILES): CC1(O)CCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)n2)C1
InChIKey: INEZNVHMLJRYHX-SHGCUUHNSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.72, ALogP 2.79, HBA 11, HBD 2, PSA 127.66, QED 0.56
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCCCC4)c(OC)cc23)c1
InChIKey: NWVPPOKGUJSUIJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481, ALogP 5.78, HBA 7, HBD 1, PSA 79.64, QED 0.39
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): CC1=CC[C@]2(C(C)C)CC1[C@H](c1ccnc3ccccc13)N2
InChIKey: OMLYFXCGICKBCH-ZYJPSCNZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNc1cc(C(=O)NO)c[nH]1
InChIKey: NUZHQKWSGKHJFT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.52, ALogP 4.7, HBA 6, HBD 4, PSA 108.5, QED 0.21
Compound (SMILES): Cc1cc(SCC(=O)c2ccc3c(ccc4ccccc43)c2)cc(C)[o+]1.[Br-]
InChIKey: UTWNLGHANKXNEC-UHFFFAOYSA-M
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 359.47, ALogP 6.46, HBA 2, HBD 0, PSA 28.37, QED 0.18
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)ccc1Cl
InChIKey: ZMCCJBZQTVFCER-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): C=CC(=O)N1Cc2ncnc(N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)c2C1
InChIKey: ULDJGRDEMMWZSO-LLVKDONJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.86, ALogP 1.65, HBA 8, HBD 1, PSA 96.37, QED 0.76
Compound (SMILES): Nc1ccc(OCc2ccc(F)cc2)cc1NC(=O)C1CC1
InChIKey: DITJHKMRRYAHBA-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 30320 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.33, ALogP 3.34, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): C=CC(=O)N(c1cc(OC)ccc1Cl)c1c(C#N)cnc2cc(OC)c(OC)cc12
InChIKey: YEMPIXHRTKWKLO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 423.86, ALogP 4.64, HBA 6, HBD 0, PSA 84.68, QED 0.54
Compound (SMILES): COc1ncc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)cc1C
InChIKey: VXADWZCMMBPIGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.55, ALogP 3.91, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): O=C(O)C(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1cc(Br)c(Br)[nH]1)n2Cc1ccccc1
InChIKey: SRPSKGOSRJMORG-QLYXXIJNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity incubated for 30 mins in presence of spermidine/ATP by fluorescence based analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 578.24, ALogP 4.37, HBA 5, HBD 3, PSA 116.55, QED 0.31
Compound (SMILES): CC(n1cc(-c2cccnc2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: XGEBLUNKIULUJL-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.56, ALogP 2.93, HBA 8, HBD 1, PSA 80.87, QED 0.62
Compound (SMILES): C[C@@H]1COC[C@H](c2ccc(C(F)(F)F)cc2)N1C(=O)c1cc2c3c(c(N)nc2cn1)COC3
InChIKey: YSPVNEABKLERGA-MPBGBICISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 458.44, ALogP 3.86, HBA 6, HBD 1, PSA 90.57, QED 0.63
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)[C@H](C)O)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: FZGNXCCUXHERBF-AOXBRHMESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 798.81, ALogP 5.62, HBA 10, HBD 8, PSA 256.28, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccc1F
InChIKey: KMDWUVODGULBAL-OWPQXHQJSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template/GTP/CTP/UTP/ATP-alpha-S as substrate mix incubated for 90 mins by Pyrophosphate Luminescence Detection Assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.07, ALogP 6.96, HBA 2, HBD 2, PSA 41.13, QED 0.36
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: PGBVRBAJCZVHPL-SONWIMMPSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 > 19700 nM (pChEMBL 4.705999851226807)
Descriptors: MW 482.09, ALogP 6.28, HBA 4, HBD 2, PSA 54.02, QED 0.4
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CCSCC1
InChIKey: LHVGVWHHNXKWRV-RPBOFIJWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.62, ALogP 5.89, HBA 4, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4CCCC4C3)nc2OC(C)C)c1
InChIKey: JIRULUCOVZFZGC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.56, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): NC(=O)c1ccc(CN(Cc2ccccc2F)C(=O)c2ccc3nc(N)ccc3c2)cc1
InChIKey: NJKJKKVXARORSS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.47, ALogP 3.9, HBA 4, HBD 2, PSA 102.31, QED 0.49
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCCCC3)n2)C1
InChIKey: QHCBNZUCHXLFFR-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 604.71, ALogP 1.79, HBA 11, HBD 4, PSA 157.98, QED 0.27
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)[C@@H](C)O)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: FZGNXCCUXHERBF-COOREUGTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 798.81, ALogP 5.62, HBA 10, HBD 8, PSA 256.28, QED 0.07
Compound (SMILES): Cc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: BWHYSXVBJUXNBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.45, ALogP 3.13, HBA 8, HBD 2, PSA 96.87, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)nc3)cc2c2c1COC2
InChIKey: GXQDXSRSDJFZBE-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): O=C1c2cc(NS(=O)(=O)c3ccccc3)ccc2C2(CC2)CN1C[C@H](O)CN1CCc2ccccc2C1
InChIKey: HRUVPCQQYMKVIX-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.65, ALogP 3.39, HBA 5, HBD 2, PSA 89.95, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: ZNOMGTHSYYQTTN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.37, ALogP 1.57, HBA 5, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIKey: HIYFNKDBDNYHMO-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Clc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: HRQDLJTWYZQRIB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 305.81, ALogP 5.28, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc(-c2cncc(C(=O)NC3CC3)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RHSREQPIGPWANO-XMMPIXPASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 573.01, ALogP 6.1, HBA 4, HBD 3, PSA 100.19, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)=O)CC1
InChIKey: YJOSJLSXBBPWJB-OGESRWMOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 331.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 620.76, ALogP 4.89, HBA 7, HBD 3, PSA 133.7, QED 0.29
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1
InChIKey: JUHNMCHIPCQWBR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.6, ALogP 3.17, HBA 7, HBD 2, PSA 90.16, QED 0.57