lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CCC[C@@H]5C)nc34)cn2)CCN1
InChIKey: RJCVCOCSWGHLMV-OAGGEKHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.54, ALogP 2.98, HBA 7, HBD 2, PSA 85.86, QED 0.69
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1[18F])CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-GJQNQZCXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2
InChIKey: JZJOXLSYULKNLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.41, ALogP 7.58, HBA 6, HBD 1, PSA 94.68, QED 0.26
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Group IIC secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: P48076
Assay: Inhibition of mouse group IIC phospholipase A2 incubated for 10 to 20 mins cells by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1C
InChIKey: MWQLICNQHCLBLQ-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(N2CCC(N3CCCCC3)CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZVYDNJFYIGFQFE-ATVHPVEESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.46, ALogP 2.19, HBA 6, HBD 1, PSA 66.4, QED 0.79
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated in presence NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MFCVOLWLNXXQFY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using coumarin as substrate preincubated with enzyme for 10 mins followed by NADPH addition and measured after 20 to 50 mins by fluorescence based method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.81, ALogP 2.55, HBA 4, HBD 3, PSA 79.6, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1CC1
InChIKey: GXSYRAHYTOZOPD-DQKXXYJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 595.72, ALogP 2.16, HBA 6, HBD 6, PSA 162.65, QED 0.17
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCCCCCCNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DELOJSXVQMABAD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 662.85, ALogP 4.85, HBA 8, HBD 8, PSA 236.84, QED 0.06
Compound (SMILES): C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
InChIKey: VLMCQFYFLOLDQX-KRWDZBQOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.49, ALogP 5.14, HBA 4, HBD 2, PSA 62.83, QED 0.49
Compound (SMILES): N/C(=N\C(=O)NCCCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MIFSBDWACLTBKB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.79, ALogP 0.69, HBA 10, HBD 8, PSA 262.62, QED 0.07
Compound (SMILES): COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: JYHSRMKXBAPFST-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.52, ALogP 2.27, HBA 9, HBD 2, PSA 101.8, QED 0.67
Compound (SMILES): O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OC=CO2
InChIKey: BBEJWIXOAHFCCE-AQTBWJFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.44, ALogP 2.28, HBA 7, HBD 3, PSA 87.22, QED 0.68
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QBIXIVYHPDZLQI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.48, ALogP 3.34, HBA 4, HBD 4, PSA 118.42, QED 0.41
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NPOKHPMWBDEANH-MFMYLMPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 569.68, ALogP 1.63, HBA 6, HBD 6, PSA 162.65, QED 0.19
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys (trifluoroacetyl) AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): C#CCN(C)Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: FQVRLKIMFQKGHF-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using Boc-Lys(trifluoroacetyl)-AMC as flurogenic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.54, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): CCn1c(=O)c2c(c3ccc(C)nc31)O[C@@](C)(CCO)C[C@H]2C=C(C)C
InChIKey: IOKJCBWLGAJZFW-VFNWGFHPSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 356.47, ALogP 3.7, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1[18F])CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-GJQNQZCXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorogenic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2
InChIKey: JZJOXLSYULKNLW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.41, ALogP 7.58, HBA 6, HBD 1, PSA 94.68, QED 0.26
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUL3
Assay: Inhibition of mouse group IIE phospholipase A2 incubated for 10 to 20 mins cells by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1C
InChIKey: MWQLICNQHCLBLQ-NVNXTCNLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(N2CCC(N3CCCCC3)CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZVYDNJFYIGFQFE-ATVHPVEESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.46, ALogP 2.19, HBA 6, HBD 1, PSA 66.4, QED 0.79
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated in presence NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MFCVOLWLNXXQFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 using coumarin as substrate preincubated with enzyme for 10 mins followed by NADPH addition and measured after 20 to 50 mins by fluorescence based method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.81, ALogP 2.55, HBA 4, HBD 3, PSA 79.6, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1CC1
InChIKey: GXSYRAHYTOZOPD-DQKXXYJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at FLAG-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 595.72, ALogP 2.16, HBA 6, HBD 6, PSA 162.65, QED 0.17
Compound (SMILES): COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: JYHSRMKXBAPFST-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 402.52, ALogP 2.27, HBA 9, HBD 2, PSA 101.8, QED 0.67
Compound (SMILES): O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OC=CO2
InChIKey: BBEJWIXOAHFCCE-AQTBWJFISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.44, ALogP 2.28, HBA 7, HBD 3, PSA 87.22, QED 0.68
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NPOKHPMWBDEANH-MFMYLMPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at FLAG-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 569.68, ALogP 1.63, HBA 6, HBD 6, PSA 162.65, QED 0.19
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-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 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): C#CCN(C)Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: FQVRLKIMFQKGHF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using Ac-Spermidine-AMC as flurogenic substrate
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 345.44, ALogP 2.54, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): CCn1c(=O)c2c(c3ccc(C)nc31)O[C@@](C)(CCO)C[C@H]2C=C(C)C
InChIKey: IOKJCBWLGAJZFW-VFNWGFHPSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.7, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1[18F])CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-GJQNQZCXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using fluorogenic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2
InChIKey: JZJOXLSYULKNLW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 5240 nM (pChEMBL 5.281000137329102)
Descriptors: MW 549.41, ALogP 7.58, HBA 6, HBD 1, PSA 94.68, QED 0.26
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse group V phospholipase A2 incubated for 10 to 20 mins cells by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated in presence NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MFCVOLWLNXXQFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of human recombinant CYP3A4 using coumarin as substrate preincubated with enzyme for 10 mins followed by NADPH addition and measured after 20 to 50 mins by fluorescence based method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 320.81, ALogP 2.55, HBA 4, HBD 3, PSA 79.6, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1CC1
InChIKey: GXSYRAHYTOZOPD-DQKXXYJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at FLAG-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 595.72, ALogP 2.16, HBA 6, HBD 6, PSA 162.65, QED 0.17
Compound (SMILES): COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: JYHSRMKXBAPFST-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 402.52, ALogP 2.27, HBA 9, HBD 2, PSA 101.8, QED 0.67
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NPOKHPMWBDEANH-MFMYLMPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at FLAG-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 569.68, ALogP 1.63, HBA 6, HBD 6, PSA 162.65, QED 0.19
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to recombinant HDAC1 (unknown origin) assessed as inhibition constant using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): C#CCN(C)Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: FQVRLKIMFQKGHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human full length recombinant MAO-A expressed in insect cells using kynuramine as substrate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.44, ALogP 2.54, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): CCn1c(=O)c2c(c3ccc(C)nc31)O[C@@](C)(CCO)C[C@H]2C=C(C)C
InChIKey: IOKJCBWLGAJZFW-VFNWGFHPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Q patch automated patch-clamp method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.47, ALogP 3.7, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1[18F])CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-GJQNQZCXSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 using fluorogenic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group IB phospholipase A2 incubated for 10 to 20 mins cells by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes incubated in presence NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MFCVOLWLNXXQFY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibitory Activity: The pharmacological activity of compounds disclosed herein was tested in the following screen (Test A) in which the compounds were tested in the presence of ascorbate, which reacts with MPO-derived hypochlorous acid (HOCl) to form dehydro-ascorbate. The loss of ascorbate is followed by measuring absorbance at 260 nm.Assay buffer: 100 μM diethyl triamine pentaacetic acid (DTPA) in buffer consisting of 10 mM Na2HPO4/NaH2PO4, 3 mM KCl in 140 mM NaCl, pH 7.4.Enzyme solution: MPO purified from the human cell line HL60, 1.38 nM (final concentration 0.7 nM) and L-ascorbate, 100 μM (final concentration 50 μM) in Assay bufferSubstrate solution: H2O2, 98 μM (final concentration 49 μM) Forty μL of the enzyme solution was added to 0.6 μL compound serially diluted in DMSO. Absorbance was measured at 260 nm to obtain a compound blank value. After an additional 10 min, 40 μL of the substrate solution was added and the absorbance at 260 nm was recorded between 4 and 40 min to obtain kinetic readings of enzyme activity.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.81, ALogP 2.55, HBA 4, HBD 3, PSA 79.6, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1CC1
InChIKey: GXSYRAHYTOZOPD-DQKXXYJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 595.72, ALogP 2.16, HBA 6, HBD 6, PSA 162.65, QED 0.17
Compound (SMILES): COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: JYHSRMKXBAPFST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 402.52, ALogP 2.27, HBA 9, HBD 2, PSA 101.8, QED 0.67
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NPOKHPMWBDEANH-MFMYLMPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 569.68, ALogP 1.63, HBA 6, HBD 6, PSA 162.65, QED 0.19
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-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 0 min followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 460.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): C#CCN(C)Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: FQVRLKIMFQKGHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human full length recombinant MAO-B expressed in insect cells using kynuramine as substrate
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 345.44, ALogP 2.54, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse group X phospholipase A2 incubated for 10 to 20 mins cells by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK2 signalling in human whole blood assessed as inhibition of IL-6 stimulated STAT1 phosphorylation in CD4+ lymphocytes preincubated for 1 hr followed by IL-6 stimulation and incubated for 20 mins by flow cytometry analysis
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MFCVOLWLNXXQFY-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibitory Activity: To detect thyroid peroxidase (TPO) inhibitory activity, the production of hypoiodous acid (HOI) was quantified. HOI was detected by reacting it with methionine, which is converted to dehydro-methionine, which in turn is detected by reacting it with excess iodide at acidic pH. The reaction converts I− to I3 − that has absorbance at 353 nm. In brief, 0.6 μL compound serially diluted in DMSO was added to 25 μL 50 nM baculovirus-expressed recombinant human TPO (obtained from RSR Ltd, Cardiff, UK) in assay buffer (100 mM Na2HPO4/NaH2PO4, pH 7.4), after which absorbance at 353 nm was read to obtain a blank value. The enzyme reaction was initiated by the addition of 25 μL of a mix consisting of 2 mM methionine, 20 μM NaI and 100 μM H2O2 in assay buffer, and stopped by the addition of 10 μL catalase, 0.25 mg/mL. After an additional 5 min, 25 μL 600 mM sulphuric acid followed by 25 μL 100 mM KI were added, and absorbance at 353 nm was read 5 min after this addition. IC50 values of the compounds tested were obtained using standard procedures.In general, the compounds disclosed herein, which were tested, had a surprisingly high selectivity for the MPO enzyme over the TPO enzyme within the range of 220-1600 for the ratio IC50 (TPO)/IC50 (MPO).
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.81, ALogP 2.55, HBA 4, HBD 3, PSA 79.6, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1CC1
InChIKey: GXSYRAHYTOZOPD-DQKXXYJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 4256 nM (pChEMBL 5.369999885559082)
Descriptors: MW 595.72, ALogP 2.16, HBA 6, HBD 6, PSA 162.65, QED 0.17
Compound (SMILES): COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: JYHSRMKXBAPFST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 402.52, ALogP 2.27, HBA 9, HBD 2, PSA 101.8, QED 0.67
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NPOKHPMWBDEANH-MFMYLMPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 7215 nM (pChEMBL 5.139999866485596)
Descriptors: MW 569.68, ALogP 1.63, HBA 6, HBD 6, PSA 162.65, QED 0.19
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-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 microplate reader analysis
Measurement: IC50 = 257.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X phospholipase A2 incubated for 10 to 20 mins cells by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signalling in human whole blood assessed as inhibition of GM-CSF stimulated STAT5 phosphorylation in CD33+ monocytes preincubated for 1 hr followed by GM-CSF stimulation and incubated for 20 mins by flow cytometry analysis
Measurement: IC50 = 4645.2 nM (pChEMBL 5.329999923706055)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-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 microplate reader analysis
Measurement: IC50 = 31.66 nM (pChEMBL 7.5)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signalling in human whole blood assessed as inhibition of IL-2 stimulated STAT5 phosphorylation in CD4+ lymphocytes preincubated for 1 hr followed by IL-2 stimulation and incubated for 20 mins by flow cytometry analysis
Measurement: IC50 = 157.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-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 microplate reader analysis
Measurement: IC50 = 32.48 nM (pChEMBL 7.489999771118164)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 signalling in human whole blood assessed as inhibition of IFN-alpha stimulated STAT1 phosphorylation in CD4+ lymphocytes preincubated for 1 hr followed by IFN-alpha stimulation and incubated for 20 mins by flow cytometry analysis
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-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 microplate reader analysis
Measurement: IC50 = 51.01 nM (pChEMBL 7.289999961853027)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to recombinant HDAC2 (unknown origin) assessed as inhibition constant using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to recombinant HDAC3 (unknown origin) assessed as inhibition constant using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to recombinant HDAC6 (unknown origin) assessed as inhibition constant using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-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 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(S)nc12
InChIKey: HEVAQAWJZYDFKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 365.47, ALogP 3.56, HBA 7, HBD 3, PSA 84.31, QED 0.37
Compound (SMILES): CN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: RBMBLJOYIGVBNO-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.49, ALogP 2.46, HBA 7, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc21
InChIKey: OFGXOCMHJNQKDT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 569.64, ALogP 5.18, HBA 8, HBD 1, PSA 89.05, QED 0.3
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2c(c1)OCO2
InChIKey: ULNHPTFPYSEATR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.41, ALogP 2.56, HBA 8, HBD 2, PSA 84.43, QED 0.7
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NCC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: XXSQTUAKUSHIBV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.67, ALogP 4.33, HBA 8, HBD 2, PSA 74.78, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CNC(=O)CBr)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCSCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BQBIITNVHUWBPZ-VXBLSUGJSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Binding affinity to FITC-labeled Tcf4 (unknown origin) /6His-tagged beta-catenin (135 to 668 residues) (unknown origin) protein-protein interaction assessed as inhibition constant by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1698.68
Compound (SMILES): CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UCSKZVBAXKEGAR-ACZCQCEDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1053.27
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)N[C@@H](CN)c3ccccc3)ccc2C)c1.Cl
InChIKey: XSLJDIFEFGVRTM-BQAIUKQQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 374.48, ALogP 4.49, HBA 3, HBD 2, PSA 64.35, QED 0.64
Compound (SMILES): N#Cc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: JKXDDWZJDSDXQN-KNBMTAEXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.5, ALogP 1.53, HBA 10, HBD 2, PSA 151.47, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VVBYPFKBQKBKMS-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1076.39
Compound (SMILES): CC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ABAMKJIAQACLMF-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.69, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(F)c(F)c5)C4)nn3)nc2s1
InChIKey: DDQYAVSQXTUITB-BONVTDFDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 128.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.46, ALogP 2.35, HBA 9, HBD 3, PSA 123.64, QED 0.44
Compound (SMILES): Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(Cl)cc3Cl)nn12
InChIKey: NPICNDJEGBARGA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.2, ALogP 2.27, HBA 7, HBD 0, PSA 80.91, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC.Cl
InChIKey: MGBVNDUTHSYBNT-VVDJBGIMSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 773.18, ALogP 9.11, HBA 10, HBD 3, PSA 154.25, QED 0.03
Compound (SMILES): CC(C)(C)Oc1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: RNRLAOOGPXLMDG-PWYWENMFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1153.48
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
InChIKey: IJNUZTYJYYUXSD-LMDGVASYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV GT-3a NS3/4A protease
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 853.93, ALogP 5.44, HBA 10, HBD 3, PSA 182.33, QED 0.22
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1)C1CC1
InChIKey: TYVQJCSBHJOJCN-UGSOOPFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 24.65 nM (pChEMBL 7.610000133514404)
Descriptors: MW 576.99, ALogP 4.51, HBA 9, HBD 3, PSA 126.72, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
InChIKey: QDXRELOFIZDHGS-YOEHRIQHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 505.89, ALogP 3.68, HBA 7, HBD 3, PSA 113.83, QED 0.44