lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F
InChIKey: KYBPOTYVFWNSGS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -60 mV holding potential by manual patch-clamp assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 563.01, ALogP 5.36, HBA 5, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CFSAYQVTXBMPRF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F876L mutant (unknown origin) expressed in COS cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): NC(=O)c1cccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: BWPXKNJHQXYKGO-NMNPZVDOSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of SAHH (unknown origin) using SAH as substrate preincubated for 10 mins followed by susbtrate addition by fluorescence based assay
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 524.54, ALogP -1.72, HBA 12, HBD 6, PSA 228.96, QED 0.17
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: FFOIKUZKPAJVBY-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 512.57, ALogP 3.83, HBA 9, HBD 4, PSA 150.71, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl
InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 442.95, ALogP 2.87, HBA 5, HBD 3, PSA 126.56, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 872.47 nM (pChEMBL 6.059999942779541)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15131
Assay: Binding affinity to wild-type human full-length CDK10 (M1 to P360 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 cells using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F
InChIKey: KYBPOTYVFWNSGS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: In vivo inhibition of Nav1.7 in IEM mouse model of aconitine-induced pain
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 563.01, ALogP 5.36, HBA 5, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): NC(=O)c1cccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: BWPXKNJHQXYKGO-NMNPZVDOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.54, ALogP -1.72, HBA 12, HBD 6, PSA 228.96, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl
InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.95, ALogP 2.87, HBA 5, HBD 3, PSA 126.56, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to wild-type human partial length CDK11 (M1 to N360 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl
InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 442.95, ALogP 2.87, HBA 5, HBD 3, PSA 126.56, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 2503.46 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with compound and measured by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to wild-type human partial length CDK12 (P697 to E1077 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl
InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.95, ALogP 2.87, HBA 5, HBD 3, PSA 126.56, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Affinity On-target Cellular interaction (Cellular luciferase reporter assay (using the SN12C-MEF2-luc cell line and ONE-Glo)) EUB0000250b MAPK7
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZL9
Assay: Binding affinity to wild-type human full-length CDK20 (M1 to G346 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Affinity Biochemical interaction (TR-FRET assay (250 µM ATP)) EUB0000250b MAPK7
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Binding affinity to wild-type human full-length CDK6 (M1 to A326 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-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 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000250b SIGMAR1
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Binding affinity to wild-type human full length CDK3 (M1 to H305 residues) expressed in bacterial expression system measured after 1 hr by kinomescan method
Measurement: Kd = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity to wild-type human full length CDK4 (M1 to E303 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to wild-type human partial length PIK3CB (P118 to S1070 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 residues) catalytic domain expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA Q546K mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA M1043I mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA I800L mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA H1047Y mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA H1047L mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA E545K mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA E545A mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA E542K mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human partial length PIK3CA C420R mutant (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human partial length PIK3CA (R108 to N1068 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Binding affinity to wild-type human partial length PIK3C2G (M1 to I1446 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Binding affinity to wild-type human partial length PIK3C2B (M1 to L1634 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Binding affinity to wild-type human partial length ERK8 (M1 to P437 residues) expressed in bacterial expression system measured after 1 hr by kinomescan method
Measurement: Kd = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Binding affinity to wild-type human partial length ERK5 (M1 to A409 residues) expressed in bacterial expression system measured after 1 hr by kinomescan method
Measurement: Kd = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31152
Assay: Binding affinity to wild-type human partial length ERK4 (M1 to L365 residues) expressed in bacterial expression system measured after 1 hr by kinomescan method
Measurement: Kd = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system measured after 1 hr by kinomescan method
Measurement: Kd = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to wild-type human full length ERK2 (M1 to S360 residues) expressed in bacterial expression system measured after 1 hr by kinomescan method
Measurement: Kd = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Binding affinity to wild-type human full length ERK1 Q122L mutant (M1 to P379 residues) expressed in bacterial expression system measured after 1 hr by kinomescan method
Measurement: Kd = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Binding affinity to wild-type human full length ERK1 (M1 to P379 residues) expressed in bacterial expression system measured after 1 hr by kinomescan method
Measurement: Kd = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to wild-type human partial length PLK3 (A42 to L334 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Binding affinity to wild-type human partial length PLK2 (H58 to F354 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to wild-type human partial length PLK1 (A33 to F325 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to wild-type human full length AURKC (M1 to S275 residues) expressed in bacterial expression system measured after 1 hr by Kinomescan method
Measurement: Kd = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to wild-type human partial length AURKB (D25 to A303 residues) expressed in mammalian expression system measured after 1 hr by Kinomescan method
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to wild-type human partial length AURKA (E122 to K401 residues) expressed in mammalian expression system measured after 1 hr by Kinomescan method
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-FIBGUPNXSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 (unknown origin) in IL-2 stimulated cells by cell based assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DZSOSNHRALTKEK-JBVQSGAQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3947.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: ZXXITXXQAAKWCL-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-FIBGUPNXSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 (unknown origin) in GM-CSF stimulated cells by cell based assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): COc1c(OC(=O)NC(C)C)cc2oc3cc(OC(=O)NC(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: LKMRJPSBRJTRSZ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 580.68, ALogP 6.67, HBA 8, HBD 3, PSA 136.33, QED 0.19
Compound (SMILES): CCOc1ccccc1-c1cc2c(N[C@H](CCO)c3ccccc3)ncnc2[nH]1
InChIKey: VDHVVAUPCWEMMS-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 388.47, ALogP 4.56, HBA 5, HBD 3, PSA 83.06, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIKey: YMWGROBUBPBMFK-NBGIEHNGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 516.01, ALogP 4.85, HBA 7, HBD 1, PSA 88.41, QED 0.39
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccsc2)cc1
InChIKey: CKFYTKAGHGFUPN-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 547.66, ALogP 4.1, HBA 6, HBD 2, PSA 107.02, QED 0.28
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(C3CCCCC3)cc1)c(O)c2O
InChIKey: BMKSDNOVIOUPEH-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.54, ALogP 4.72, HBA 6, HBD 3, PSA 120.77, QED 0.37
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccc(OCc3ccccc3)cc2c1=O
InChIKey: PTBGLAAUSXAMMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 468.55, ALogP 4.77, HBA 5, HBD 1, PSA 71.78, QED 0.42
Compound (SMILES): Cl.N[C@H]1CC[C@H](Nc2ncnc3c(C(=O)Nc4c(Cl)ccc(NS(=O)(=O)Cc5ccccc5)c4F)csc23)CC1
InChIKey: BWSRGTUPOZUXOJ-BHQIMSFRSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 589.12, ALogP 5.36, HBA 8, HBD 4, PSA 139.1, QED 0.22
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2OC)nc2[nH]ccc12
InChIKey: AGWWXSQXUZZVCL-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.49, ALogP 3.36, HBA 7, HBD 2, PSA 101.6, QED 0.62