lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2cc3cc(-c4csc(C(=O)NCC(F)(F)F)c4)cnc3[nH]2)CC1
InChIKey: NYLZJZIGQKGNOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.48, ALogP 4.39, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): COC(=O)N/N=C/c1coc2cc(OC)ccc2c1=O
InChIKey: BKWKWSHLVUXNEE-MKMNVTDBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 276.25, ALogP 1.49, HBA 6, HBD 1, PSA 90.13, QED 0.68
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)c4ccccc4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: PHDANEKGGBHYPP-QNGOZBTKSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.53, ALogP 4.74, HBA 4, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(NC(=O)CCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: POVGYCDNSJRTOJ-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 641.65, ALogP 1.92, HBA 11, HBD 5, PSA 194.77, QED 0.1
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)N4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FKJMSMIEMANZKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 709.88, ALogP 3.83, HBA 10, HBD 2, PSA 137.7, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: URFAKYZLKBBOET-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 517.63, ALogP 2.57, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): CN1CC(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: WJCQYKWLGJBLJS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.34, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cl.Cl.NCCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: LSFCGWYOWBZJAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 367.46, ALogP 5.04, HBA 3, HBD 3, PSA 75.42, QED 0.38
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1)(C3)C2
InChIKey: IGUVOLCZXDVTOP-DWPYIVPZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 539.68, ALogP 3.42, HBA 5, HBD 5, PSA 139.87, QED 0.27
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CO)C(C)C)n(C)n3)n2)c1
InChIKey: RNCXFXFWRDSWIB-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 408.51, ALogP 2.98, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H](C=O)CC(=O)O)c1-c1ccccc1
InChIKey: DUKWIKJCKVNLHC-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.39, ALogP 1.98, HBA 4, HBD 2, PSA 100.54, QED 0.75
Compound (SMILES): CN(C)CC(=O)NC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: PQHLPSASLXOQMS-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.03, ALogP 3.57, HBA 7, HBD 1, PSA 85.17, QED 0.56
Compound (SMILES): N#Cc1ccc(OCCn2cnc3c(N)ncnc32)cn1
InChIKey: BZWSHAQVPTYVSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 281.28, ALogP 0.75, HBA 8, HBD 1, PSA 115.53, QED 0.75
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCC(=O)NO)cc1)(C3)C2
InChIKey: BJRVTERXNKEOEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 456.59, ALogP 3.96, HBA 4, HBD 5, PSA 119.56, QED 0.23
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)CC(C)C)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: NUWHVUBQNZNCKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 50.81 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.94, ALogP 4.18, HBA 6, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ncc[nH]2)n1)C(=O)NCc1ccccc1
InChIKey: SXPYPXNLXOZOHG-QFIPXVFZSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 557.06, ALogP 4.11, HBA 5, HBD 6, PSA 151.44, QED 0.06
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCC(=O)OB1O)[C@@H](C)O)C1CCCC1
InChIKey: RSVJHMVDNAERMF-RBKFWEOPSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 454.29
Compound (SMILES): CCCCCCNC(=O)/C=C/c1ccc(Nc2nc3ccccc3c3[nH]c(C(CCC)CCC)nc23)cc1
InChIKey: IKPQRXHRXPMFJD-DYTRJAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.71, ALogP 8.25, HBA 4, HBD 3, PSA 82.7, QED 0.12
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: CVHGLSHXHMFDJX-UUWRZZSWSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to his-tagged human PD-L1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 735.21, ALogP 5.6, HBA 11, HBD 4, PSA 159.64, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IPZRBBHLFWEYAG-MAFKNJPWSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 3220.39
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: VBTTWYWMPMZJMW-HWLUPWGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1138.35
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: VVPLASNFMWLWPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 560.69, ALogP 3.53, HBA 6, HBD 2, PSA 144.07, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: MEGYMYFGAZFZKU-RWYGWLOXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 878.06, ALogP 8.59, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccccc2)c(O)cc1O
InChIKey: XGURIMDAOVIPCF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.35, ALogP 4.07, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): O=C1NCCOCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: QLCDRNQWAOWURL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.36, ALogP 1.27, HBA 7, HBD 4, PSA 116.85, QED 0.49
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CCCCN=[N+]=[N-])cc1
InChIKey: HFBVAWBEJRFWHG-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as dissociation constant (K) incubated for 90 mins by liquid scintillation analysis
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 306.41, ALogP 3.06, HBA 4, HBD 2, PSA 90.25, QED 0.28
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCCc2ccc(OC)cc2)nn1
InChIKey: ZTACOYRSTJHHES-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as dissociation constant (K) incubated for 90 mins by liquid scintillation analysis
Measurement: Kd = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 478.64, ALogP 4, HBA 7, HBD 2, PSA 81.43, QED 0.23
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: ICGBSYRTDZRTKZ-RKAQUQNXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 32785 nM (pChEMBL 4.480000019073486)
Descriptors: MW 596.69, ALogP 6.93, HBA 7, HBD 2, PSA 109.34, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccccc2F)c(Cl)cc1Cl
InChIKey: PTSSRCLUKIZJHM-FBCYGCLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 391.21, ALogP 2.97, HBA 5, HBD 1, PSA 98.82, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncc(C#N)c3C2)c2nc(C)c(C)nc21
InChIKey: FKTQPLCIPAQCTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.51, ALogP 2.67, HBA 9, HBD 2, PSA 138.88, QED 0.47
Compound (SMILES): N=C(N)NCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: DQKLJMOCCRWNIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.78, ALogP 2.25, HBA 3, HBD 3, PSA 83.9, QED 0.33
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC6COCC6C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: VCKPNSBILGYSGE-RLQUIEGJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 888.1, ALogP 9.18, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
InChIKey: JZPSEMSTEACWBZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 4.52, HBA 6, HBD 4, PSA 109.14, QED 0.29
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1F
InChIKey: OVOYFFMFJBJCRU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.5, ALogP 3.28, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): O=C1NCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: XBWKVZHZUZNMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.39, ALogP 2.42, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): N[C@H](CNC(=O)P(=O)(O)O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NIIGYLADEADHLF-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.39, ALogP 0.97, HBA 6, HBD 5, PSA 168.05, QED 0.37
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): COC(CF)COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: SAMIYVQLNQQZGC-CFMCSPIPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.42, ALogP 2.09, HBA 6, HBD 1, PSA 104.55, QED 0.66
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-SQASVEABSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1243.45
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCCCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: WOLXSWYPZNYPOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.89, ALogP 10.5, HBA 4, HBD 2, PSA 56.84, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3c[nH]nc3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)ccn2)c1
InChIKey: NJGHUTXYAAUNPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 586.65, ALogP 6.18, HBA 7, HBD 3, PSA 121.47, QED 0.17
Compound (SMILES): COc1ccc(Cn2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: KXIIWOMODNECDD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.41, ALogP 4.14, HBA 5, HBD 2, PSA 67.51, QED 0.73
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(C#N)cc34)nn2)nc(N)n1
InChIKey: VZXSLMMZUNIHCA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine A1 receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: FLPJKFBHZBJFGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Enzyme Activity: Primary reaction buffer solution: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOTreatment of the Compound:The tested compounds were formulated into a 10 mM stock solution in DMSO, diluted in 3-fold gradient for a total of 10 concentrations, and placed in a 384-well plate (Cyclic Olefin Copolymer LDV Echo®).Kinase Name: ASK1/MAP3K5 (Invitrogen, Carlsbad, Calif.)Type: Recombinant Human Full Length Protein, GST-taggedFinal reaction concentration of the enzyme: 20 nMSubstrate: Myelin basic protein, MBP (Active Motif, Carlsbad, Calif.)Final reaction concentration of the substrate: 20 μMExperimental Procedures:1. The substrate was dissolved in a freshly prepared primary reaction buffer solution,2. The desired coenzyme factor was added to the above substrate solution,3. The kinase was added to the substrate solution and mix gently,4. The solution tested compound in DMSO was added to the kinase reaction solution and incubated at room temperature for 20 minutes.5. The reaction was initiated by adding 33P-ATP (specific activity 10 μCi/μL) to the reaction solution.6. Incubated at room temperature for 2 hours.7. A small portion of the reactants were placed onto the P-81 ion exchange filter paper.8. The filter paper was washed three times with 0.75% phosphate buffer to wash away unbound phosphate, and then dried.9. The radioactivity remaining on the filter paper was determined,10. The data for the kinase activity was expressed as the ratio of the kinase activity remaining in the test sample to the kinase activity in the vehicle (DMSO).
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 457.51, ALogP 4.44, HBA 7, HBD 1, PSA 90.52, QED 0.48
Compound (SMILES): ON=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: MAJHBOYILMHFIY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 211.22, ALogP 2.52, HBA 3, HBD 2, PSA 61.27, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: QKRZJXDMGANBTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.5, ALogP 1.97, HBA 5, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): CN1CC(NC(=O)c2cnc3nc2Nc2ccc(C#N)c(c2)OC/C=C\CN3)C1
InChIKey: NUBZRIXZYLGEIM-IHWYPQMZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 391.44, ALogP 1.5, HBA 8, HBD 3, PSA 115.2, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: KYNIQQFIMSQNOR-QVXXBSHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant human thrombin using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 723.94, ALogP 5.04, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)nn1C
InChIKey: UCXRMHAXOYCYFA-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 = 3803 nM (pChEMBL 5.420000076293945)
Descriptors: MW 427.46, ALogP 2.72, HBA 7, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NCC(=O)NO
InChIKey: VIQHVMPYCIWMGB-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.48, ALogP 3.7, HBA 7, HBD 3, PSA 106.12, QED 0.25
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C
InChIKey: KYCOIXNLEBVXEA-OFVILXPXSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 441.06, ALogP 4.98, HBA 4, HBD 0, PSA 22.61, QED 0.63
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCNC4)cc3c2)cs1
InChIKey: ISMAZTGFKBNGFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.41, ALogP 3.57, HBA 4, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3ccccc3n12
InChIKey: UGZBACNXZCGYNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Evaluation of BRD4 binding inhibition ability: The following experiment was performed to evaluate the ability of [1,2,4]triazolo[4,3-a]quinoxaline derivative of the present invention to inhibit the interaction between BRD4 (BD1+BD2) bromodomain, one of BET protein family, and tetraacetylated histone H4 peptide.The compound was serially diluted at the ratio of 1:5 in assay buffer from 10 mM stock in DMSO (initial concentration: 100 μM) on white OptiPlate-384 (PerkinElmer). A mixture comprising 100 nM GST-BRD4 (BD1+BD2) and 100 nM biotinylated acetyl-histone H4 (Lys5,8,12,16) peptide was prepared in assay buffer (50 mM HEPES pH 7.4; 25 mM NaCl; 0.05% Tween 20; 0.1% bovine serum albumin (BSA); 10 mM dithiothreitol (DTT)). After adding 6 μl of the mixture to the diluent, 6 μl of the pre-mixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads (PerkinElmer, 10 μg/ml in assay buffer, respectively) was added thereto. The samples were incubated in the dark at room temperature for 30 minutes (shaking at 300 rpm). Then, the signals were measured with PerkinElmer Envision HTS Multilabel Reader using an alpha screen protocol of PerkinElmer. Each plate contained the negative control in which biotinylated acetyl-histone H4 peptide and GST-BRD4 (BD1+BD2) were replaced by assay buffer. In the case of using the software GraphPad Prism for calculation, the negative control point was input as a low standard value. The positive control (probe molecule l-BET762 containing protein/peptide mixture) proceeded to pipetting. IC50 value was determined by using GraphPad Prism 3.03 software (or an updated version thereof).
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.89, ALogP 3.86, HBA 6, HBD 2, PSA 84.21, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: KFDWPOQDPSJMKK-BHJNBZGJSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 4873.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BCWAZJITFUFTAR-QVAPSGOISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Agonist activity at rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs by cAMP assay
Measurement: EC50 = 0.463 nM (pChEMBL 9.329999923706055)
Descriptors: MW 3943.36
Compound (SMILES): O=C(N[C@H]1CNCC12CC2)C(F)(F)Oc1ccccc1
InChIKey: PFGMKAFLEMTIMG-NSHDSACASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.29, ALogP 1.53, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC[C@@H](O)C4)ccc3c2O)cn1
InChIKey: ROTOKWNRJPNVEV-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.4, ALogP 1.1, HBA 8, HBD 3, PSA 135.26, QED 0.6
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)c(F)c4)CC[C@@H]32)N1
InChIKey: GVBUCTDNZRCASG-JXFKEZNVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.44, ALogP 3.36, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NJEKCFJYMFUHPJ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 409.49, ALogP 4.6, HBA 4, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): Cc1cc([C@H]2CC[C@@H](N(C)CCc3ccc(Cl)cc3)CC2)on1
InChIKey: GCPCOJIMKXCHPW-MAEOIBBWSA-N
Target: Chitinase-3-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15782
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L2 expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.88, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): N#Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PETOIJBKQCECMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.36, ALogP 1.89, HBA 6, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(NC(=O)CCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: SEZOFXSIPYDBSM-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 627.63, ALogP 1.53, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccnc3)cc12
InChIKey: YMPJMRRKAWBONH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 323.4, ALogP 2.88, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): O=C1CC(c2cccc(Cl)c2Cl)CC(=O)C1=CNCCN1CCOCC1
InChIKey: QWRGQCLNVZLPJO-QINSGFPZSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to N-terminal GST-tagged LC3B (unknown origin) assessed as inhibition constant measured for 18 hrs by fluorescence polarization assay
Measurement: Ki = 86280 nM (pChEMBL 4.059999942779541)
Descriptors: MW 397.3, ALogP 2.81, HBA 5, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: GSQQBKSLWAPFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 554.65, ALogP 3.38, HBA 6, HBD 2, PSA 144.07, QED 0.29
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
InChIKey: AUWBCLDCSRIWGM-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 508.55, ALogP 2.53, HBA 9, HBD 3, PSA 149.49, QED 0.29
Compound (SMILES): NCC(=O)NCCCCCCn1nnc(-c2ccccc2)n1
InChIKey: RTSXVOSXQSUUPB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 120 mins by UV-HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.38, ALogP 0.98, HBA 6, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: HLDBGPBIPUAGCQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.63, ALogP 6.97, HBA 6, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: HIKOLUQQZVSWSZ-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 35948 nM (pChEMBL 4.440000057220459)
Descriptors: MW 600.68, ALogP 6.3, HBA 8, HBD 2, PSA 118.57, QED 0.18
Compound (SMILES): Cl.Nc1nc(-c2ccc(Br)cc2)nc2c1ccc1ccccc12
InChIKey: ZPUQIAAVRRXVOO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 50 mins by EROD assay
Measurement: IC50 = 784.45 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.22, ALogP 4.79, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCN(C(=O)C4CCOCC4)CC3)c(n1)N2
InChIKey: OOSNHFXEEYPEGT-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 517.59, ALogP 2.6, HBA 9, HBD 3, PSA 141.5, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Br)c3c2OC(C)(C)C=C3)cc1NCC(=O)NO
InChIKey: LLHNXILIDCUDBP-XBXARRHUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 487.35, ALogP 4.46, HBA 6, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1
InChIKey: WQGXYBUNTOOAJD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 120 mins by UV-HPLC analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 380.47, ALogP 0.38, HBA 8, HBD 2, PSA 132.86, QED 0.57
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCO)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CYNYZDWGNQYJDF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant full length human PDK2 (1 to 407 residues) expressed in baculovirus infected Sf9 cells using PDHA1 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 135.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 418.92, ALogP 2.03, HBA 5, HBD 3, PSA 112.57, QED 0.64
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZCHPXRQGHCAVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 374.37, ALogP 1.7, HBA 6, HBD 2, PSA 128.7, QED 0.67
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: QMPMCUWRQBKQIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 4908 nM (pChEMBL 5.309999942779541)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): CC(C)c1cc(OCC2CC2)c(I)cc1Oc1cnc(N)nc1N
InChIKey: OOZZEXUFFLIQPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Binding affinity to Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) assessed dissociation constant by ITC analysis
Measurement: Kd = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 440.29, ALogP 3.95, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WMKCWKQTBIUXDG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 954.94, ALogP 4.79, HBA 13, HBD 3, PSA 215.77, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ITIWHZVWQLRWSO-ROAQSGRJSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 2251.6
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: UHIBHGDUBISEOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.58, ALogP 6.24, HBA 4, HBD 3, PSA 79.62, QED 0.29
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC(c4ccccc4)C3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: UTXYHNHNLNFVPX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 772.88, ALogP 7.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)NO)c2)c(OC)c1
InChIKey: SONVWPLFNTVESG-BQYQJAHWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 8.97 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.51, ALogP 2.22, HBA 9, HBD 3, PSA 132.42, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)N(c1cc(Cl)nc(OCCC(=O)O)n1)CCC2
InChIKey: SUGATQGLPUJLNP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.8, ALogP 3.38, HBA 5, HBD 1, PSA 75.55, QED 0.84