lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nncc1-c1cnn([C@H](Cc2ccn(C(F)F)n2)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: QAUFWQIZXCIBQZ-HXUWFJFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 649.95, ALogP 4.79, HBA 11, HBD 0, PSA 124, QED 0.13
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@]1(C)C[C@H]2C3=C4[C@@H](C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)[C@H](C(=O)O)[C@H]2C(=O)O
InChIKey: IFAUXFPXVJESNQ-UKWKPLJPSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of N-terminal His6-tagged Mycobacterium tuberculosis H37Rv PTPB using 6,8-difluoromethylumbelliferyl phosphate as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 524.74, ALogP 6.73, HBA 3, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCc2c(-c3ccncc3)cccc21
InChIKey: SPDSJGMLXZNCKS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.46, ALogP 3.03, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)CC4CCCCC4)CC3)sc2n1
InChIKey: BUPUXLUBQXBLBE-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 432.59, ALogP 2.24, HBA 8, HBD 1, PSA 82.84, QED 0.72
Compound (SMILES): Cc1cc(N2Nc3c(c(=O)oc4cc(O)ccc34)-c3ccc(O)cc32)ccc1OCCN1CCC=C(C(=O)O)C1
InChIKey: QYQAEJHFGLDXRT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 143.93 nM (pChEMBL 6.840000152587891)
Descriptors: MW 541.56, ALogP 4.75, HBA 9, HBD 4, PSA 135.71, QED 0.25
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)nc2)ccn1
InChIKey: QWEXPXGCXPEXGZ-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.44, ALogP 3.46, HBA 6, HBD 2, PSA 99.36, QED 0.79
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cccc(S(=O)(=O)F)c3)nc2n(CCC)c1=O
InChIKey: JBZRNNQMLIEBDY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 394.43, ALogP 2.03, HBA 7, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CCC(N)(CO)C2)c1
InChIKey: NTFFAVAOEXEXDY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.47, ALogP 3.2, HBA 6, HBD 3, PSA 114.85, QED 0.46
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(O)ccn12
InChIKey: WLFAFUDHDLESQO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 24.84 nM (pChEMBL 7.610000133514404)
Descriptors: MW 448.45, ALogP 3.93, HBA 7, HBD 3, PSA 108.86, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F)B(O)O
InChIKey: QTRFWSIBLJYXFJ-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 418.25
Compound (SMILES): Cc1c(C#Cc2cnc3ccc(N4CCC[C@H](N)C4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: AADXSEVDTNPICQ-NRFANRHFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 552.99, ALogP 5.29, HBA 6, HBD 2, PSA 88.55, QED 0.34
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C4CCN(C)CC4)CC3)nc12
InChIKey: AQTMZCRUEMQFRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 401.58, ALogP 2.65, HBA 6, HBD 1, PSA 51.71, QED 0.83
Compound (SMILES): CCCN1CCN(C(=O)c2cc3ccc(Oc4cnc(-c5nc(-c6ccc(C(F)(F)F)cc6)no5)cn4)cc3n2C)CC1
InChIKey: GGNLPEJABPNUDH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 800.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 591.59, ALogP 5.66, HBA 9, HBD 0, PSA 102.41, QED 0.24
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CCN(Cc1ccccc1F)C2=O
InChIKey: WZLYLUDDONQYEY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 incubated for 40 min in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 366.44, ALogP 3.48, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)CC1
InChIKey: WXBPYNLGCHHCAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 517.95, ALogP 4.55, HBA 7, HBD 0, PSA 119.29, QED 0.35
Compound (SMILES): C[C@H](C(=O)NC1COC1)c1cnc(NC[C@H]2CC[C@H](Nc3ccc4ccnc(Cl)c4n3)CC2)nc1
InChIKey: ONGLVKUUEUYJSJ-BXWFABGCSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.02, ALogP 3.77, HBA 8, HBD 3, PSA 113.95, QED 0.4
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
InChIKey: WIEHNEUJMGUSIY-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 324.34, ALogP 3.33, HBA 4, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1Br)n1cc(C(F)F)c2c(N3CCNCC3)cccc21
InChIKey: UHHZUOXKOCAANR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 470.34, ALogP 3.99, HBA 5, HBD 1, PSA 54.34, QED 0.63
Compound (SMILES): CC1(N)CCN(c2nc3[nH]cc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: QPCXNSBBWIPADM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 392.29, ALogP 3.54, HBA 4, HBD 3, PSA 90.8, QED 0.62
Compound (SMILES): Nc1nc(N)c2nc(C(=O)NCc3ccccc3)cnc2n1
InChIKey: WLYXRTNAMJDXRJ-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 295.31, ALogP 0.51, HBA 7, HBD 3, PSA 132.7, QED 0.64
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: IPPUMPUWHRNDMW-UJLGHMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.73, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C)n1
InChIKey: GPOYFENWQYULOI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 390.42, ALogP 3.49, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: KIBMUWUZKRLPOM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.81, ALogP 7.14, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CC(=O)N(C)C)CC2)cc1
InChIKey: VMMZTSPODIBJBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.64, ALogP 4.12, HBA 4, HBD 1, PSA 65.12, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC(=O)N[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@H](CO)[C@@H](OC(=O)CCC(=O)O)[C@@H]1OC(=O)CCCCCC/C=C\C/C=C\CCCCC
InChIKey: QJLKKEIUZTVIAT-GSRZTJPPSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-stimulated TLR4 activation in HEK-Blue-hTLR4 cells assessed as reduction in SEAP release preincubated for 15 mins followed by LPS stimulation and measured after 16 hrs by microplate reader assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 876.14, ALogP 9.13, HBA 11, HBD 4, PSA 212.06, QED 0.02
Compound (SMILES): Cc1c(F)ccc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnnc12
InChIKey: RZYMQXHKHINOCE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 444.52, ALogP 4.11, HBA 8, HBD 2, PSA 82.1, QED 0.48
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
InChIKey: TXMDTZHAXIIOSY-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 371.48, ALogP 4.38, HBA 5, HBD 2, PSA 86.47, QED 0.75
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: KFWXZDCRTGGFFN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(C(N)=O)cc1
InChIKey: WBARAURKSZYHJM-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.85, ALogP 4.74, HBA 3, HBD 3, PSA 84.22, QED 0.6
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)c(C(F)(F)F)c4)cc3c2n1C1CCN(C)CC1
InChIKey: VUNDBTGQUNIPSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.47, ALogP 5.55, HBA 5, HBD 1, PSA 54.18, QED 0.44
Compound (SMILES): N[C@H]1C[C@@H]1c1c(OCc2ccccc2)ccc(F)c1F
InChIKey: VURZVOFQNXOSDX-AAEUAGOBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccc(Cl)cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: COHPBRZDEVDMOD-SUIOFXLQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.97, ALogP 0.5, HBA 11, HBD 5, PSA 185.87, QED 0.25
Compound (SMILES): CCCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(OC)c1
InChIKey: XOGAQFKPUIHLBQ-CYVLTUHYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 412.46, ALogP 5.36, HBA 5, HBD 2, PSA 91.58, QED 0.35
Compound (SMILES): c1cc(N2CCN(c3cccc4cn[nH]c34)CC2)c2ncncc2c1
InChIKey: PGUXDJSNMWQQLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.39, ALogP 2.83, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: LYLVHFQOOVHCMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 397.49, ALogP 3.84, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3CC(=O)c3ccccc32)cc1
InChIKey: XOVRMAYXPVDKOS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.47, ALogP 4.02, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): COc1cc(Oc2c(-c3cc(F)c(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1
InChIKey: FUONBUGRIAXKMC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 602.63, ALogP 8.09, HBA 6, HBD 2, PSA 62.41, QED 0.16
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: GBGKTJHGBHPXNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 449.98, ALogP 5.36, HBA 3, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCNC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
InChIKey: JLDIVCFTWRUSPU-SHEKFCCPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 597.64, ALogP 4.47, HBA 7, HBD 2, PSA 127.45, QED 0.29
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: QADZKHDKMWRSJX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.22, ALogP 4.15, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CNC1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: XBUGKPLRNYLQPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 352.27, ALogP 3.22, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): O=C(CCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)NCCCCn1ccnc1
InChIKey: QOBZZCBOKCBVSR-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 464.59, ALogP 3.99, HBA 6, HBD 1, PSA 85.99, QED 0.34
Compound (SMILES): COc1ccccc1CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: JWKQDVHPPJXAHK-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 358.4, ALogP 4.68, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CCC(C)(C)C)CC1
InChIKey: TVGKYTYMRHNRJB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.56, ALogP 5.11, HBA 4, HBD 0, PSA 41.37, QED 0.52
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: YTJSRWAACLOYAQ-JFQCQQJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO-K1 cell membrane incubated for 60 mins by Microscint-counting analysis
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 809.92, ALogP -0.15, HBA 9, HBD 10, PSA 279.73, QED 0.1
Compound (SMILES): CN1C(=O)C(CCNc2ccc(Cl)c(Cl)c2)COC12C=CC(=O)C=C2
InChIKey: VUZZRWGCWOLCQH-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 381.26, ALogP 3.29, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCN3CCCCC3)c3cc(Cl)ccc32)c(C)c1
InChIKey: LGRRCPOBUDWYDA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.18, ALogP 7.16, HBA 4, HBD 2, PSA 64.68, QED 0.28
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCC(F)F)cc2)CC1
InChIKey: QSDLAVURJSELLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 450.51, ALogP 4.06, HBA 4, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc3[nH]ccc23)CC1
InChIKey: MLSAXWOQWBHGSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7.696 nM (pChEMBL 8.109999656677246)
Descriptors: MW 493.61, ALogP 3.26, HBA 8, HBD 2, PSA 98.85, QED 0.42
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)CC2(COC2)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
InChIKey: ZLMGXUADQANIFT-UIOOFZCWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 556.7, ALogP 1.56, HBA 7, HBD 3, PSA 118.23, QED 0.5
Compound (SMILES): CC(Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1
InChIKey: OKGLBSJVBKAPTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.48, ALogP 5.28, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C(Cl)=C(Cl)C2=O)cc1
InChIKey: MKCLQGNEPSWOPX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzaine
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.28, ALogP 2.65, HBA 6, HBD 1, PSA 102.01, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(F)c3)nc3[nH]ncc23)n[nH]1
InChIKey: XFMPLIZHPZASFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 356.34, ALogP 3.02, HBA 6, HBD 4, PSA 107.2, QED 0.44
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(N)cc5)CC4)cn3)CC2)cc1
InChIKey: RIUDPAORZJBEQE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 555.68, ALogP 3.8, HBA 7, HBD 2, PSA 117.86, QED 0.32
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: UDSLZFAOQYIGJL-HXUWFJFHSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant CA5A assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 447.56, ALogP 2.33, HBA 5, HBD 3, PSA 127.59, QED 0.52
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc(F)cc1
InChIKey: OQURVQJQHPUEPV-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 514.62, ALogP 3.58, HBA 5, HBD 3, PSA 106.94, QED 0.36
Compound (SMILES): N#Cc1ccc2nc(-c3ccc(Br)cc3)nn2c1
InChIKey: MVMAFHOUFGMTQD-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 299.13, ALogP 3.03, HBA 4, HBD 0, PSA 53.98, QED 0.69
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2.Cl
InChIKey: RVOZYMPVGIVNJX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): O=C(O)CCCc1ccc(C2[Se]c3ccccc3C2=O)cc1
InChIKey: WLVIKHOYUNKOHC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.28
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccc(F)cc1
InChIKey: LXHHWDWGDGHYRC-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 532.44, ALogP 6.6, HBA 4, HBD 2, PSA 70, QED 0.34
Compound (SMILES): COc1ccc(Cn2cnc3ccc(-c4nnc(N)s4)cc32)cc1OC
InChIKey: ZVUKRZZLKCUEMQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.43, ALogP 3.2, HBA 8, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2c1=O
InChIKey: LIWJAEQQTJOFLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 472.3, ALogP 5.77, HBA 4, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): COC(C)(C)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: WEOKTZLKOGDIBJ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 322.41, ALogP 3.58, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)cccc1S(C)(=O)=O
InChIKey: PIEKGDZPZNXAAB-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.56, ALogP 3.05, HBA 8, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): CNC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCC(C)C)C(C)C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1
InChIKey: IUJXGKCRDZTFSX-BJPBVECGSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 771.02, ALogP 4.74, HBA 7, HBD 6, PSA 177.42, QED 0.11
Compound (SMILES): Cc1ccc2c(c1)[C@H](c1ccccc1)N[C@H](CO)C2
InChIKey: PICDHQHUINMQCV-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.34, ALogP 2.59, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
InChIKey: UQSWWIWSLRLJEW-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.41, ALogP 5.59, HBA 2, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): COc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: YTQVUYDROYEQLB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): O=C(Nc1cnn(CC2CCNCC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIKey: RMXRWGZHGVSUOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.33, ALogP 4.14, HBA 5, HBD 3, PSA 91.81, QED 0.38
Compound (SMILES): Nc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)c(F)n1
InChIKey: QBLULMRFSPWMPT-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 535.95, ALogP 4.12, HBA 9, HBD 1, PSA 127.27, QED 0.19
Compound (SMILES): CC(=O)Nc1ccccc1-c1csc(NC(=S)Nc2ccc(C(=O)O)c(O)c2)n1
InChIKey: RRUDXQGFFRXHRA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 428.5, ALogP 3.98, HBA 6, HBD 5, PSA 123.58, QED 0.39
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(c5ccco5)CC4)cc3)n2)cc1
InChIKey: HPVHLFGAJGALJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 478.56, ALogP 5.12, HBA 7, HBD 2, PSA 107.08, QED 0.36
Compound (SMILES): CCC(=O)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: UBXNIOQMIRVNIT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 336.48, ALogP 4.09, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCOC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: UTKGVSMIITVYNO-JBZHPUCOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 410.43, ALogP 4.01, HBA 7, HBD 1, PSA 69.27, QED 0.54
Compound (SMILES): NC(=O)c1ccc(OCC2CCCCC2)cc1F
InChIKey: LSOUNQHPJFJTGF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 251.3, ALogP 2.88, HBA 2, HBD 1, PSA 52.32, QED 0.89
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIKey: VPGNRDBUPFZGAX-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(S(=O)(=O)CCN2CC(CF)C2)cc1
InChIKey: FBMTXRUJVBZHRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 603.66, ALogP 7.16, HBA 6, HBD 1, PSA 75.29, QED 0.18
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)NCC(=O)O)cc2)c2cc[nH]c2n1
InChIKey: QYMUJFWDEDCLCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.32, ALogP 1.54, HBA 6, HBD 5, PSA 155.25, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: HIRIYNATORIAMB-FBRNXRPFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 610.73, ALogP 5.25, HBA 6, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): COCC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: GBJAYAQWPSVFJF-RLWLMLJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.6, ALogP 3.67, HBA 9, HBD 2, PSA 99.53, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cn1
InChIKey: GPTHPLLPZAHALG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 430.39, ALogP 5.5, HBA 4, HBD 3, PSA 92.35, QED 0.5
Compound (SMILES): C[C@@H]1O[C@H](CNC(=S)Nc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YIZNVHROJPYJAM-INBRJWNWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 8831 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.38, ALogP -0.02, HBA 5, HBD 5, PSA 93.98, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WQPPCADSQXXOLW-FVPVMZIUSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Binding affinity to MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1656.94
Compound (SMILES): CC1(C)c2cc(NS(C)(=O)=O)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: CNWIKXJNZAJWKF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 526.61, ALogP 5.26, HBA 6, HBD 1, PSA 98.5, QED 0.36
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cn(-c3cc(F)cc(F)c3)nn2)cc1
InChIKey: PIUMPOYUIZUFMN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human MCF7 cells using [3H]E1S as substrate incubated for 20 hrs by radioisotope cellular assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 352.32, ALogP 1.79, HBA 6, HBD 1, PSA 100.1, QED 0.77
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCC(=O)N(C)C)CC1
InChIKey: DITFLYXLIQETNM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 719.4, ALogP 7.18, HBA 10, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): O=C(CCCCCCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cccc3ccccc13)CC2)NO
InChIKey: WODPQZOZWZAOTM-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 494.62, ALogP 4.37, HBA 6, HBD 4, PSA 120.42, QED 0.19
Compound (SMILES): CCOc1ncc2cc(C3=CC4N=C(CCN5CCC(O)C5)N(C)C4C=C3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: VMZVSXXQNKSCRU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 578.62, ALogP 3.27, HBA 10, HBD 1, PSA 105.31, QED 0.41
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NC4CCCC4)ncnc32)C[C@@H]1O
InChIKey: QUYLQLQTKBKFKQ-WCQGTBRESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 0.11, HBA 10, HBD 3, PSA 158.14, QED 0.61
Compound (SMILES): N#Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIKey: UPPDETQJTDKFRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.42, ALogP 5.69, HBA 3, HBD 2, PSA 81.57, QED 0.42
Compound (SMILES): COc1ccc(N2CCCCC2)c(NCCC2COC3(C=CC(=O)C=C3)N(C)C2=O)c1
InChIKey: RFPIMPYEYUJNGI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 425.53, ALogP 2.98, HBA 6, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)C(C)(C)CC2)c1ccccc1
InChIKey: PVLHIPALZBBIQT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.37, ALogP 3.79, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CCOc1ccc(C(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: BVJNVFFXFHFQRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.96, ALogP 3.75, HBA 8, HBD 1, PSA 108.63, QED 0.34
Compound (SMILES): Cc1ccc(C2CC(c3ccc(F)cc3F)=NN2C(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
InChIKey: SVJZOFSLJQBMFT-BRJLIKDPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 533.56, ALogP 5.35, HBA 6, HBD 1, PSA 88.07, QED 0.43
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C4CC4)cc13)CCCC2
InChIKey: XIVFOAKTTGQHLJ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 304.4, ALogP 3.96, HBA 3, HBD 2, PSA 67.59, QED 0.71