lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cn2)CC1
InChIKey: FZZUUJUCXYDSIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 419.53, ALogP 3.86, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): C[C@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: ALPNZWTZGINNPH-NEPJUHHUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CN1C(=O)c2cccc(F)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: YOAKYADZOXRGRX-HAQNSBGRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): CC(C)COC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIKey: ZEVCWFBCXFIJHH-ODLFYWEKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 498.56, ALogP 4.23, HBA 9, HBD 1, PSA 119.95, QED 0.56
Compound (SMILES): N#Cc1cn(CC2CC2)c2ccc(-c3noc(=O)[nH]3)cc12
InChIKey: YXQDFMRVXQMZCS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.29, ALogP 2.27, HBA 5, HBD 1, PSA 87.61, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc3ccccc3c2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: BNWDKTCTXMSLRP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 383.29, ALogP 5.38, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cccnc3F)cc12
InChIKey: DBIHOHIPUMYSPB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.47, ALogP 4.61, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc2ccsc2c1
InChIKey: DNGGYSFOGCEZTC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 298.41, ALogP 3.29, HBA 5, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2Cc1cccc(C2CCCC2)n1
InChIKey: OJCLSOHWOVKXMM-UHFFFAOYSA-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]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 328.81, ALogP 3.16, HBA 6, HBD 1, PSA 82.51, QED 0.75
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(C(=O)Nc4ccncc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: YWXBFIMAUNMOGY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.53, ALogP 4.94, HBA 4, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): COCCOc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl
InChIKey: XMFJVYRHQJHOPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 655.08, ALogP 5.45, HBA 11, HBD 2, PSA 150.21, QED 0.1
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(CC(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
InChIKey: ZDUPHHYECRNJFI-GQCTYLIASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.67, ALogP 3.34, HBA 7, HBD 1, PSA 102.73, QED 0.36
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(=O)(=O)O)cccc12
InChIKey: GKSDIIRPVVZFSR-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.49, ALogP 2.6, HBA 6, HBD 4, PSA 120, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JEWRIBSMLSEECE-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 456.47, ALogP 5.08, HBA 6, HBD 3, PSA 91.66, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1ccc(O)cc1.Cl
InChIKey: HSCVBBZFDILUGR-BDQAORGHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.45, ALogP 3.74, HBA 7, HBD 3, PSA 131.7, QED 0.4
Compound (SMILES): N#Cc1nn(C(=O)C2CCCCC2)c2ncccc12
InChIKey: POFCZVISWFFRDN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 254.29, ALogP 2.52, HBA 5, HBD 0, PSA 71.57, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: KRWXYKDPRWWBMQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 361.76, ALogP 4.36, HBA 3, HBD 4, PSA 94.22, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1O)n1ccc2ccccc21
InChIKey: FFLOIGZKJRMMKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer 344 rat eye lens ALR2 using D,L-glyceraldehyde as substrate measured up to 4 mins at 30 degC using NaHCO3/DMSO-dissolved compound by spectrophotometric analysis
Measurement: IC50 = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.31, ALogP 2.58, HBA 4, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): Cc1ccc(/C=C/C2=C(/C=N/O)CCC2)cc1
InChIKey: HMYUURWDYOCWKV-AKYRVGECSA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 227.31, ALogP 3.95, HBA 2, HBD 1, PSA 32.59, QED 0.47
Compound (SMILES): Cc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12
InChIKey: FWEDKOLTMKDRSW-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O
InChIKey: INNUOJBTOZECFW-BONSOQDYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to human partial length TRKA expressed in mammalian expression system by kinomescan method
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 828.91, ALogP 4.18, HBA 13, HBD 1, PSA 165.89, QED 0.14
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(NC(=O)N4CCOCC4)cc32)cc1
InChIKey: ZPQNSBQAZBRYLI-LDADJPATSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 3.05, HBA 4, HBD 2, PSA 79.9, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: VWVOOJSUFYXKHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.6, ALogP 3.89, HBA 5, HBD 2, PSA 107.08, QED 0.58
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)Nc3ccc4nc(N5CCOCC5)oc4c3)n2)cn1
InChIKey: WAVSBTYNRVHVFV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.44, ALogP 2.96, HBA 8, HBD 2, PSA 119.4, QED 0.52
Compound (SMILES): CN1Cc2cc(N=[S@@](C)(=O)c3ccccc3)ccc2NC1=O
InChIKey: JZDYWTRPAXOUIR-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human HEL cells harboring JAK2 V617F mutant assessed as decrease in metabolic activity measured after 72 hrs by MTT assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.4, ALogP 3.45, HBA 3, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCCCC3)co2)ccn1
InChIKey: QRCFVLZQXUUWQU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.54, ALogP 3.66, HBA 10, HBD 1, PSA 122.65, QED 0.44
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2C[C@H](C(F)(F)F)CC3)COc2ccccc21
InChIKey: OIEVBEBBJRMIMN-MFKMUULPSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.38, ALogP 2.23, HBA 4, HBD 2, PSA 87.32, QED 0.8
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc(OC)c1OC
InChIKey: CJHCJVQXCMYMNE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 47620 nM (pChEMBL 4.320000171661377)
Descriptors: MW 433.47, ALogP 3.91, HBA 7, HBD 3, PSA 110.39, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: NJRRQKDCBNVUAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.49, ALogP 5.21, HBA 6, HBD 2, PSA 85.37, QED 0.42
Compound (SMILES): COCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIKey: WMIQOTMTEKRJFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 1.16, HBA 9, HBD 2, PSA 143.79, QED 0.4
Compound (SMILES): c1cnc2ccc(-c3c[nH]c4ncccc34)cc2c1
InChIKey: YFWJRQZPTNUYSM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C1C=C/C(=N/C2C(=O)c3ccccc3C(=O)C2Cl)C=C1Cl
InChIKey: QKEJQRGDAIFUOJ-UWVJOHFNSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.16, ALogP 2.74, HBA 4, HBD 0, PSA 63.57, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIKey: KVDJGLFYDFZJII-PDGQHHTCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.56, ALogP 4.37, HBA 9, HBD 1, PSA 119.95, QED 0.6
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1C(F)F
InChIKey: FKBJIMLNZJVUIK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 530.62, ALogP 6.37, HBA 5, HBD 2, PSA 58.53, QED 0.29
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: NUMLEADGAGJZNQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.93, ALogP 3.4, HBA 7, HBD 1, PSA 76.18, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: LQGYDQKXPSINNO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 597.58, ALogP 6.38, HBA 9, HBD 2, PSA 120.48, QED 0.17
Compound (SMILES): COP(=O)(CP(=O)(O)O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: GKEUAVPYIGQALX-UBTKDOLISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 598.27, ALogP 2.36, HBA 12, HBD 5, PSA 198.38, QED 0.17
Compound (SMILES): C[C@H]1O[C@@H]2C[C@](O)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: ZMLLDRWWCOURCP-ODHZMDBOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.34
Compound (SMILES): C#CCN(C)CCCCCOc1ccc2c(c1)OCCC2=O
InChIKey: CLKPCTKGZGRHKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.39, ALogP 2.77, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): C[C@](O)(Cn1cc(C(F)(F)F)cn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: SJSHSOAKHMWTJT-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.27, ALogP 2.58, HBA 6, HBD 2, PSA 103.83, QED 0.76
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4cnn(C)c4)cc3)cc21
InChIKey: STCZNMHATQRJGS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.46, ALogP 3.43, HBA 4, HBD 2, PSA 79.26, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C#N)cc4n3)C2)cc1
InChIKey: ZRLQOLZZVDTUEA-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 412.45, ALogP 2.95, HBA 6, HBD 2, PSA 111.01, QED 0.62
Compound (SMILES): COc1ccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)ccc2c1
InChIKey: AIIWJMPOAUNFLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE assessed as decrease in Vmax with constant Km using varying level of acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.54, ALogP 4.88, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)cc(N3CCOCC3)c2n1
InChIKey: PNWNJMIZBVRRQF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.49, ALogP 3.7, HBA 7, HBD 2, PSA 92.51, QED 0.56
Compound (SMILES): COc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: MRUXEWKQWVKGBG-IBGZPJMESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 481.59, ALogP 4.42, HBA 6, HBD 2, PSA 100.99, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CC(=O)N3NC(=O)/C(=C\c4ccccc4)N=C3c3ccccc3)[nH]c(=O)c12
InChIKey: WQBUHXFDAFUDSU-HAVVHWLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 655.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 529.56, ALogP 3.32, HBA 7, HBD 2, PSA 125.34, QED 0.34
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5CNCCN5)cc4)ccn23)c2cc(F)ccc2n1
InChIKey: AQSMGLCCQDFZHZ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 437.52, ALogP 4.9, HBA 5, HBD 2, PSA 54.25, QED 0.42
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: SMEMHQMUBAMSGT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90a (unknown origin)
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 5, PSA 139.2, QED 0.2
Compound (SMILES): O=C(CC1CCCCC1)Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1
InChIKey: GSYOCZLXFIEHEA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.51, ALogP 4.49, HBA 4, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CN1CCc2ccc(OCC(F)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: UHXLNPJTNXHHQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 359.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 455.51, ALogP 4.19, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)no1
InChIKey: GDSHQJROTDFWFJ-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.5, ALogP 2.94, HBA 7, HBD 2, PSA 122.74, QED 0.36
Compound (SMILES): COc1cc(OC)c2c(N3CCOC[C@@H]3C)nc(-c3cc(C)c(OCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: LMUDGGYVAMKSPP-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 510.59, ALogP 3.82, HBA 9, HBD 2, PSA 115.27, QED 0.25
Compound (SMILES): C#CCn1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
InChIKey: UVKIJHIAPURYHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 523.64, ALogP 4.61, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1C1CCN(C)CC1
InChIKey: BCTAOLWOVJMFBZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 446.53, ALogP 5.05, HBA 5, HBD 1, PSA 74.05, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: ZPFYVLDGCDZJCW-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.54, ALogP 3.21, HBA 7, HBD 2, PSA 109.22, QED 0.55
Compound (SMILES): Cc1cc(C)cc(CSC(C(N)=O)C2CCCC2)c1
InChIKey: CMLDNIVTJBMRBF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.43, ALogP 3.58, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): COc1cccc(N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: GHEHDAVNDZITAR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.53, ALogP 3.98, HBA 5, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: YQHNTQDUGHPCMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.68, ALogP 4.52, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1NCc1c(Cl)ccc(F)c1Cl
InChIKey: GMOIUCFGZMERCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.33, ALogP 4.51, HBA 6, HBD 3, PSA 80.79, QED 0.51
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: GDOQKZKXHLJEQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 593.63, ALogP 6.22, HBA 6, HBD 3, PSA 109, QED 0.17
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(F)c1
InChIKey: KWMZESXPAZVEOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 714.26, ALogP 6.22, HBA 9, HBD 1, PSA 114.82, QED 0.09
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F)c1cc([N+](=O)[O-])ccc1F
InChIKey: PYLWLRCLYJKSOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.8, ALogP 5.6, HBA 6, HBD 2, PSA 110.05, QED 0.29
Compound (SMILES): Cc1cc(Nc2ccc(F)c(C)c2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: FRGGHWYQHXLFQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.49, ALogP 4.79, HBA 7, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)CC1
InChIKey: KJAMQHWRJXLPRF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.67, ALogP 5.44, HBA 6, HBD 3, PSA 105.83, QED 0.28
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4C(F)(F)F)n3)cc2oc1=O
InChIKey: ZDFBYYMGZCQFNB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 2488 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.47, ALogP 5.05, HBA 8, HBD 1, PSA 97.56, QED 0.29
Compound (SMILES): Cc1cnccc1NC(=O)COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1
InChIKey: NFIDLSHVTLNDFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 3 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.73, ALogP 5.05, HBA 4, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@@]2(C)O[C@@](C)(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: QYLDXHOHZQGQOG-XJZBHSCCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 554.65, ALogP 6.46, HBA 5, HBD 1, PSA 68.5, QED 0.27
Compound (SMILES): CC1(C)Cc2cccc(OCCNCC3(F)CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)c2O1
InChIKey: BXPJDTCYZQOTIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human 5-HT1A receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-8-OH-DPAT (final concentration 1 nM, Kd 0.8 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 0.1 mM EDTA, 0.1% ascorbic acid) were transferred to polypropylene 96-well microplate using 96-wells pipetting station Rainin Liquidator (MettlerToledo). Serotonin (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 27° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 478.97, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): C/C(=N\Nc1nc(C)cs1)c1cc2ccccc2o1
InChIKey: GZYLPZLTDWKOJX-MHWRWJLKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by ELISA
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 271.35, ALogP 4.03, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): N#Cc1ccc(OCC(N)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: KZAPRVYCOBLUAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.86, ALogP 2.43, HBA 5, HBD 2, PSA 105.21, QED 0.71
Compound (SMILES): Cn1nc(CN2CCC(Cc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: YFDMZRIVVDPZQJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.59, ALogP 5.23, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)(F)F)c1cnn2cccnc12
InChIKey: NIEHIQSXVYAHMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 422.75, ALogP 3.92, HBA 6, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIKey: PZLGOWHAMWJFNY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 268.34, ALogP 2.6, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cc3cc(-c4cn(C)nn4)ccc3cn2)cn1
InChIKey: OSANCNYWHBAIGR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.4, ALogP 2.04, HBA 7, HBD 2, PSA 114.69, QED 0.55
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2cccc(Br)c2)n3C)c1
InChIKey: XGZDMQFYOHTNCE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.85, ALogP 5.47, HBA 6, HBD 2, PSA 89.43, QED 0.33
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VNCIWNGCMAKKEO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to recombinant LIMK1 (330 to 637 residues) (unknown origin) expressed in baculovirus infected insect cells assessed as dissociation constant at 10 uM by isothermal titration calorimetry
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.55, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(C(F)(F)F)cc2)c2cc(C(=O)O)[nH]c2c1
InChIKey: XGXRJJFDDXRYQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 377.32, ALogP 4.59, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): O=[N+]([O-])CC(c1ccsc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: WPNXTUOSDOOFOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 348.43, ALogP 5.31, HBA 3, HBD 1, PSA 58.93, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
InChIKey: SITOVBQRJFGXTE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 470.57, ALogP 4.07, HBA 4, HBD 3, PSA 84.91, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(OCC3CC3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: IYRGZLZAIRWHET-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 397.41, ALogP 4.5, HBA 4, HBD 4, PSA 103.45, QED 0.47
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3cccc4oc(=O)n(CCc5ccccc5)c34)cccc12
InChIKey: PBGQMSTUSZWGFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide overproduction incubated for 24 hrs by Griess assay
Measurement: IC50 = 14720 nM (pChEMBL 4.829999923706055)
Descriptors: MW 488.57, ALogP 4.82, HBA 7, HBD 0, PSA 81.75, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ZMOPQXUTSHXPGZ-KYPHJKQUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using Phac-Arg-Val-Arg-Arg-AMC fluorogenic substrate
Measurement: Ki = 0.0101 nM (pChEMBL 11)
Descriptors: MW 767.9, ALogP -2.08, HBA 10, HBD 15, PSA 370.43, QED 0.03
Compound (SMILES): NC(=O)c1cccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)c1
InChIKey: JSXSJAZHNLZZFG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): Cc1ccc(-n2c(C(=O)NC3CCC3)cc3cccnc32)cc1Cl
InChIKey: KWGHNMFHAYYUGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.83, ALogP 4.27, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2[nH]ncc12
InChIKey: JCCUAVDBGXASEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant wild-type human N-terminal GST-HIS6 fused RET C-terminal domain (H658 to S1114 residues) expressed in Sf9 insect cells using TRK-C-derived peptide as substrate in presence of [33P]-ATP by filter binding assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 602.62, ALogP 5.53, HBA 8, HBD 2, PSA 112.16, QED 0.25
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: KWGYQAVWVLRIBO-BHEJXMHWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1202.47
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)n[nH]c2cn1
InChIKey: MJJXVKBJKGVSKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 527.59, ALogP 4.73, HBA 6, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cc2nnc(N)o2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: KBQRJXPPXXFCFZ-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPB7
Assay: Agonist activity at GPR88 in mouse striatal membrane assessed as [35S]-GTPgammaS-binding by liquid scintillation counting
Measurement: EC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.56, ALogP 4.67, HBA 6, HBD 2, PSA 103.27, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(CCO)CC3)cc1)C2.[Cl-]
InChIKey: JQYMAKNVLGUFKY-RANVTSCRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.53, ALogP 2.79, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CN(C)CCNC1=NC(=O)/C(=C/c2csc(-c3ccc(OC(F)(F)F)cc3)n2)S1
InChIKey: XEJKNQHFJZZGRP-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.49, ALogP 3.83, HBA 7, HBD 1, PSA 66.82, QED 0.69
Compound (SMILES): CCOc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.Cl
InChIKey: CZVVNGCGYYHXBE-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 233.31, ALogP 2.08, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1ccccc1F
InChIKey: KRUPLLYHCCRLQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 554, ALogP 5.66, HBA 7, HBD 2, PSA 88.61, QED 0.26
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: WQBQEBBKGPVUCQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.26, ALogP 3.25, HBA 6, HBD 1, PSA 133.89, QED 0.3
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nnc3ccc(C(F)(F)F)nn23)COc2ccccc21
InChIKey: RNTMSYICWDGEBC-VIFPVBQESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.32, ALogP 1.3, HBA 7, HBD 1, PSA 101.72, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)ccc12
InChIKey: WREPQONJBLLBAO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 518.54, ALogP 4.37, HBA 8, HBD 2, PSA 123.27, QED 0.29
Compound (SMILES): COc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: NHWLXSUOSUTBMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 455.36, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.59