lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIKey: DJLIYOROHHWHGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 459.45, ALogP 2.43, HBA 5, HBD 1, PSA 89.33, QED 0.69
Compound (SMILES): COc1cc(-c2noc(COc3cc(C)nc4cccc(C)c34)n2)cc(OC)c1OC
InChIKey: NAPXQVUQYOKUGS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) expressed in H69AR cells assessed as reduction in daunorubicin accumulation after 180 mins by flow cytometry analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 421.45, ALogP 4.51, HBA 8, HBD 0, PSA 88.73, QED 0.43
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN([C@H]4CC[C@@H](C(=O)O)CC4)CC3)cc12
InChIKey: JQQQJMZBOAYKKR-IZAXUBKRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2 phosphorylation at C-terminal ser2 residue incubated for 4 hrs by In-cell Western analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.53, ALogP 5.11, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): COc1ccc(OC)c(-n2c(C)ccc(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1
InChIKey: NPGVJKXGEGCRKI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 438.94, ALogP 5.61, HBA 6, HBD 0, PSA 53.35, QED 0.41
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)C[C@@H]1O
InChIKey: SRGSXTJJXYVFHF-OGWOLHLISA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.52, ALogP 1.74, HBA 10, HBD 3, PSA 162.32, QED 0.34
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC1CCOCC1
InChIKey: RVJSQFAXPRLZRJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 377.37, ALogP 3.57, HBA 6, HBD 2, PSA 82.86, QED 0.83
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(O)cc4)c3n2)cc1)N1CCNCC1
InChIKey: VPJLAZUHVNGPLW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.48, ALogP 3.19, HBA 7, HBD 3, PSA 103.27, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UWJWREBHCLXDRR-WBMNSFSHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 859.09, ALogP 1.49, HBA 11, HBD 9, PSA 260.21, QED 0.05
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1C[C@@H](O)C1
InChIKey: ZLGMWRLHHPXYQS-BETUJISGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.34, ALogP 2.91, HBA 6, HBD 3, PSA 93.86, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: CZYALTGXIQQGCT-NSYGIPOTSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.63, ALogP 6.28, HBA 5, HBD 4, PSA 115.92, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(N4CCCC4)nc3cc2OC)[nH]1
InChIKey: LEGQHRJRAAFESX-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.81, ALogP 6.05, HBA 7, HBD 2, PSA 103.45, QED 0.23
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccc(F)cc2)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XQVIEWAJAYEUKX-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.39, ALogP 4.57, HBA 4, HBD 2, PSA 78.05, QED 0.58
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(F)cc2)nn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: DHLFALGEKMYIFT-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 434.35, ALogP 2.76, HBA 7, HBD 2, PSA 116.72, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(-c3ncc[nH]3)cc(OCCCN3CCOCC3)c21
InChIKey: BGJMXKZYDQAUJC-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 872.99, ALogP 3.64, HBA 14, HBD 4, PSA 238.64, QED 0.08
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(CC3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GPQKRDLDDKHLKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 618.64, ALogP 4.44, HBA 10, HBD 1, PSA 120.58, QED 0.31
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cc2c1OC[C@H]2c1ccccc1
InChIKey: RUCLUVFBZKLKKP-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 1.67, HBA 3, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cccc5cccnc45)n3)cc1)CC2
InChIKey: PJCNIGJMZHBDBB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): O=C1NCc2c1cc(OC1CN(C(=O)C3CC3)C1)cc2-c1ccc(OC(F)F)nc1
InChIKey: ZVMDESIGBTXJLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.4, ALogP 2.59, HBA 5, HBD 1, PSA 80.76, QED 0.78
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
InChIKey: WAIZFEIVFOBJJX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.61, ALogP 5.64, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIKey: FLEUOGAUFKCAAD-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.51, ALogP 2.76, HBA 5, HBD 3, PSA 101.04, QED 0.43
Compound (SMILES): CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCOCOC)cc1
InChIKey: PCIKAFDNCSHOJG-QGISLHRISA-N
Target: Alkaline ceramidase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D099
Assay: Non-competitive inhibition of ACER3 in ASAH2-null mouse embryonic fibroblast lysate using RBM14C16 as substrate
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 491.71, ALogP 6.42, HBA 5, HBD 2, PSA 77.02, QED 0.11
Compound (SMILES): Cc1noc(C)c1-c1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)nc1
InChIKey: UHQMOPPHCWDJBV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 460.85, ALogP 6.3, HBA 7, HBD 2, PSA 88.76, QED 0.36
Compound (SMILES): CC(C)c1cc(F)c(F)c2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1
InChIKey: ZYAGORGCXLWTDI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human whole blood assessed as reduction in nigericin-induced IL-1beta level preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 490.53, ALogP 3.52, HBA 7, HBD 1, PSA 103.18, QED 0.56
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: PJRNKUWABSYXJP-PZJWQNMWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): COc1cccc(CN2CC(C(N)=O)Oc3ccccc32)c1
InChIKey: GCDIOJQICTZTPA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 298.34, ALogP 1.95, HBA 4, HBD 1, PSA 64.79, QED 0.94
Compound (SMILES): COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ACCKRUPDYNOTMI-AGQDLKTBSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.47, ALogP -0.14, HBA 12, HBD 2, PSA 139.08, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NO)cc2)c2ccccc2S3)nc1
InChIKey: ZDGSWCNMNJYQEI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482.57, ALogP 5.56, HBA 6, HBD 3, PSA 94.56, QED 0.25
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WTBRDNQZOOILBP-MZBJOSPHSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 532.73, ALogP 5.59, HBA 7, HBD 2, PSA 86.52, QED 0.39
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(C)s4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: ZAONXSBDABQFAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 505.63, ALogP 4.01, HBA 8, HBD 1, PSA 112.6, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FFTIEELEPXKKMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (669 to 1210 residues) expressed in baculovirus 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 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 624.04, ALogP 5.89, HBA 8, HBD 3, PSA 145.53, QED 0.18
Compound (SMILES): CCOc1ccc(Oc2cc(S(=O)(=O)N(C)C)cnc2N2CCC(Oc3ccc(Cl)cc3)CC2)cc1
InChIKey: SBMUDUUHYSLYJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38 alpha MAPK (unknown origin) assessed as steady state affinity by surface plasmon resonance imaging
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.06, ALogP 5.22, HBA 7, HBD 0, PSA 81.2, QED 0.37
Compound (SMILES): COc1ccc(Nc2ncc(C(N)=O)c(Nc3ccccc3)n2)cc1OC
InChIKey: FWIAHWCHOKAIGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.39, ALogP 3.08, HBA 7, HBD 3, PSA 111.39, QED 0.59
Compound (SMILES): Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: AZDBWGCCPWIFEF-NTYBTQPHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Amplex Red (Invitrogen Cat. #A12222) which can be oxidized to the highly fluorescent resorufin. Amplex Red is oxidized by the peroxidase action of MPO to resorufin. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 40 nM H2O2 (Sigma #349887) to 100 nL inhibitor in 100% DMSO in a 384 well Perkin Elmer Optiplate. Enzyme and compound were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an Amplex Red mixture containing 200 μM Amplex Red and 10 mM H2O2 was added to the plate. Kinetic determinations were carried out immediately on a Perkin Elmer Envision (15 minute kinetic read, Ex: 535 nm, Em: 590 nm).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.64, ALogP 4.07, HBA 8, HBD 3, PSA 119.56, QED 0.33
Compound (SMILES): COC1=CC(=O)N(C(=O)[C@@H](CCC(Cl)(Cl)Cl)NC(=O)C(C)(C)C)[C@@H]1CCC(Cl)(Cl)Cl
InChIKey: WCKVHTWCIZSNPP-GHMZBOCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-stimulated AR transcription driven human LNCaP cells proliferation preincubated for 1 hr followed by R1881 addition and measured after 4 days by Alamar blue assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 545.12, ALogP 5.09, HBA 4, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1
InChIKey: RTONKOFFKFVXAW-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by SPR assay
Measurement: Kd = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.36, ALogP 2.07, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)nc(OCC(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: QMOZZTDVAZMWRE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 505.84, ALogP 4.22, HBA 7, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): COc1ccccc1CNC1CC12CCc1ccccc12
InChIKey: MVSQWQVMMJIVKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells by fluorescence method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 279.38, ALogP 3.44, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: FTXMYFXODHSEMB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA expressed in BL21 gold (DE3) using sodium pyruvate as substrate preincubated for 10 mins followed by sodium pyruvate and NADPH addition
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 749.8, ALogP 5.8, HBA 11, HBD 4, PSA 207.04, QED 0.12
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Br)c1
InChIKey: UPBADKIRCRGVGQ-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.22, ALogP 5.39, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PXGLFJMXEWAFQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 488.53, ALogP 4.49, HBA 7, HBD 1, PSA 124.2, QED 0.31
Compound (SMILES): CC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: TVSLZNVEFBHYOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.49, ALogP 3.75, HBA 7, HBD 1, PSA 82.42, QED 0.57
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(C)CC2)n1
InChIKey: HHJBYEXXZWJVBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 444.52, ALogP 0.34, HBA 10, HBD 1, PSA 132.36, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-c3ccnc4[nH]c(-c5cnn(C)c5)nc34)cc2F)nc1
InChIKey: YZHMIJXZRFMSIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK C481S Enzyme: The protocol below describes a microfluidic, off-chip mobility shift kinase assay to measure inherent potency of compounds against BTK C481S enzyme. The mechanics of the assay platform are described by the vendor (PerkinElmer, Hopkinton, Mass.) on their website at the following URL: http://caliperls.com.Briefly, 2.5× stocks of His-TEV-hsBTK(328-659)(C481S) from the Merck Serono Protein Purification Laboratory in Darmstadt, Germany (PCS, Q27/234), 1.6×ATP and appropriate KinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; Tufts University Core Facility custom synthesis) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/KinKDR peptide substrate mix were added to Matrix (#4315) 384-well, sterile, flat-bottom polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 25° C. Following the incubation period, reactions were terminated by adding 65 uL quench buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (PerkinElmer, Mountain View, Calif.), 5% DMSO. Terminated reactions were monitored at −2 PSI, −3000 V/−700 Volts in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was quantified by laser-induced fluorescence measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 457.47, ALogP 3.5, HBA 7, HBD 2, PSA 110.61, QED 0.4
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C=O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: GXMQSMQCFYBLLU-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 563.03, ALogP 4.3, HBA 8, HBD 0, PSA 101.29, QED 0.26
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1ccccc1F)cc1cc(C(=O)O)c(=O)oc12
InChIKey: UHTOOJSTXDOXGL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.28, ALogP 3.1, HBA 6, HBD 2, PSA 135.02, QED 0.4
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(OC)c1OC
InChIKey: NMKYBPIVWZNNLH-WGARJPEWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.61, ALogP 3.04, HBA 10, HBD 2, PSA 147.13, QED 0.24
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccccc2C(F)(F)F)C1
InChIKey: YMHFTYUNAKCSHW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 902.01, ALogP 9.03, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(C)cc(C)c4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: SGUMFQAXVXTERN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.58, ALogP 5.45, HBA 4, HBD 2, PSA 70.83, QED 0.46
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C(N)=O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: HLVBBFWIDPIYBY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 630.21, ALogP 5.73, HBA 7, HBD 2, PSA 110.32, QED 0.26
Compound (SMILES): CC(Oc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PZIGYQHVJAFLAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.28, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CCCC(Oc1cc(N(C)c2nc(C)nc3ccccc23)ccc1OC)C(=O)NO
InChIKey: YGUZTEOQALKHNY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 3.77, HBA 7, HBD 2, PSA 96.81, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: YTHGUKNIARZOBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.5, ALogP 1.67, HBA 8, HBD 3, PSA 140.71, QED 0.4
Compound (SMILES): N#CCNC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1
InChIKey: VNYJIQSFPVUFDT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human liver CatL using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.35, ALogP 1.97, HBA 3, HBD 1, PSA 73.2, QED 0.83
Compound (SMILES): CC(C)(N)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JOSXSNSRYPKOEK-MIZPHKNDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.56, ALogP 5.36, HBA 4, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H]7CCC[C@@H](NC(=O)OC)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: PYADIRWBEZFPNH-ULFTUPBMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.707 nM (pChEMBL 9.149999618530273)
Descriptors: MW 794.91, ALogP 5.47, HBA 10, HBD 4, PSA 193.1, QED 0.17
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)cc5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: FEHMSOXLBSZWRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.55, ALogP 2.47, HBA 11, HBD 4, PSA 191.31, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: LBLZRRPKVKWPQM-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 571.77, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): O=c1c2cc(NCc3cc(F)ccc3O)ccc2nc2n1CCC2
InChIKey: PDTGQFZPCGXYQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 19860 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.34, ALogP 2.8, HBA 5, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccc(C)cc3)c3sccc3n2)cc(OC)c1OC
InChIKey: WAULYOROXYPURJ-MDZDMXLPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using Phenacetin as substrate measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 447.56, ALogP 5.81, HBA 7, HBD 1, PSA 65.5, QED 0.37
Compound (SMILES): C=CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NC)C[C@@H]2CCCC[C@@H]21
InChIKey: DRVRBPKACRMBQV-MUGJNUQGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 5920 nM (pChEMBL 5.228000164031982)
Descriptors: MW 408.5, ALogP 1.68, HBA 4, HBD 2, PSA 102.3, QED 0.7
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CCN(C)C)c12
InChIKey: MLFNEYBKBWPFBI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.44, ALogP 2.72, HBA 7, HBD 1, PSA 89.18, QED 0.57
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C[C@H]1[C@@H](C)O
InChIKey: RTAGHVKFHFPGNU-YJWDFKAOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 545.86, ALogP 4.74, HBA 4, HBD 4, PSA 92.92, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cc(C2CCCC2)c(O)c(C2CCCC2)c1)C(=O)O
InChIKey: KAFAQRZARHZWOC-GENUFQOQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1668.03
Compound (SMILES): Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: CNHAKFYAPGFFRH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.91, ALogP 3.8, HBA 7, HBD 1, PSA 93.95, QED 0.52
Compound (SMILES): Cn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O
InChIKey: CIUXKWFQVPTMEQ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF (unknown origin) by by BROMOscan method
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 323.19, ALogP 1.79, HBA 5, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: IMAHPWNULQNTBO-ANXSEOOKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): C[N+](C)(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)O.[Cl-]
InChIKey: NZXZRRFENSICAK-BTQNPOSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain Cerebellum
Measurement: IC50 = 19120 nM (pChEMBL 4.71999979019165)
Descriptors: MW 247.32, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)o2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIKey: NKLWMFLCTSEIFM-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.4, ALogP 4.55, HBA 5, HBD 1, PSA 77.13, QED 0.52
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)c2cccc(C(F)(F)F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: JFVFEEFTJRPTGX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 14.56 nM (pChEMBL 7.840000152587891)
Descriptors: MW 506.53, ALogP 6.19, HBA 6, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): CNc1nccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIKey: QMWVXRWLWOVZNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.36, ALogP 4.97, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): Cc1ccc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)cc1-n1cnc(C2CC2)c1
InChIKey: LTKQPFZJBFWCNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr followed by PMA stimulation and measured after 6 hrs by luciferase reporter assay
Measurement: IC50 = 8729 nM (pChEMBL 5.059999942779541)
Descriptors: MW 423.52, ALogP 5.44, HBA 6, HBD 1, PSA 77.21, QED 0.41
Compound (SMILES): CC(C)(C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCNCC1
InChIKey: ZLVJSFFKLGIXIS-CLCZQPDDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 667.66, ALogP 5.31, HBA 5, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): CC(C)C(C(=O)NCCN(C)C)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: ZNTWSPAREKPGSB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 409.51, ALogP 3.75, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): COc1cc(CCc2cnc3[nH]ccc3c2)cc(OC)c1
InChIKey: RIKRPKXSOVGMHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant N-terminal His6-tagged VEGFR2 expressed in baculovirus infected Sf21insect cells using biotin-labeled EQEDEPEGDYFEWLE peptide as substrate incubated for 20 mins in presence of ATP by plate reader assay
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 282.34, ALogP 3.37, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: XCUBLKYPOKUFNZ-MJNIQHBBSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT2R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 106.6 nM (pChEMBL 6.96999979019165)
Descriptors: MW 952.13, ALogP 1.04, HBA 10, HBD 12, PSA 327.05, QED 0.03
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(Cc2ccccc2)n1
InChIKey: HJJSDEMGKRTLIU-VQFNDLOPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.41, ALogP 1.41, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: IAIZTRAAUSPLQL-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1107.29
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2F)c1
InChIKey: DENXCWXVTOPLRK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.45, ALogP 4.82, HBA 5, HBD 3, PSA 93.17, QED 0.34
Compound (SMILES): CSc1ccccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: VEFKQCVWZLAVCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 410.58, ALogP 4.85, HBA 4, HBD 2, PSA 50.36, QED 0.43
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CJCNMXQYXKRQRK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 418.48, ALogP 3.35, HBA 7, HBD 2, PSA 96.27, QED 0.68
Compound (SMILES): N#CCCN1C(=O)[C@@H](O)C[C@@H]1C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: DAMUTXRZSRPVKZ-QEXRHJMMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 693.61, ALogP 4.5, HBA 6, HBD 2, PSA 127.57, QED 0.33
Compound (SMILES): CC(=O)NC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: ODJCILBZFRVELA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.39, ALogP 3.51, HBA 4, HBD 3, PSA 99.35, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: AWMNQGSLOIJRIT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 21920 nM (pChEMBL 4.659999847412109)
Descriptors: MW 434.9, ALogP 4.06, HBA 5, HBD 2, PSA 99.85, QED 0.55
Compound (SMILES): COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(-c3ccccc3)nc3c(C)nccn23)c1
InChIKey: KNZNJSNITSGMNY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA at inactive state assessed as inhibition of substrate phosphorylation using CSKtide as a substrate pretreated for 20 mins followed by substrate addition incubated for 2 hr in the presence of ATP by caliper assay
Measurement: IC50 = 10.97 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.47, ALogP 5.07, HBA 6, HBD 2, PSA 89.78, QED 0.38
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2)c1O.Cl
InChIKey: YIKQBBPHPBPWCJ-PPHPATTJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 0.431 nM (pChEMBL 9.369999885559082)
Descriptors: MW 312.8, ALogP 2.1, HBA 4, HBD 3, PSA 70.59, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C2c3ccccc3CCc3ccccc32)cc1
InChIKey: LTGIWDWJRRMWFN-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.66, ALogP 4.88, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(Cc5ccc(Cl)cc5)CC4)n3)nn2)cc1
InChIKey: JAONUWUKJBIBBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 541.04, ALogP 2.26, HBA 10, HBD 1, PSA 132.36, QED 0.36