lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2ccc(F)c(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: NOWSELGUBYFAAH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.52, ALogP 6.19, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3cc(C(=O)O)c(=O)oc3c2)cc1
InChIKey: SAEYJRKCVGBDQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 718.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.36, ALogP 1.72, HBA 6, HBD 2, PSA 136.9, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1.Cl
InChIKey: BRSNRWKHTZVQBU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 46.72 nM (pChEMBL 7.329999923706055)
Descriptors: MW 394.47, ALogP 3.14, HBA 5, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCOCC5)cn4)c3)cc21
InChIKey: WYWZAULLJUBLLM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.51, ALogP 3.69, HBA 8, HBD 1, PSA 98.06, QED 0.5
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: BFJXBGNYWMKBNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 151.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 537.64, ALogP 7.17, HBA 5, HBD 3, PSA 91.93, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NC[C@H]2COCCO2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FNBXDBIYRAPDPI-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 882.44, ALogP 7.79, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HNVAXUFMUZCTBZ-UUIZTBRUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 3541.99
Compound (SMILES): CCc1nc2nc(N3CCN(C(C)=O)CC3)cc(N[C@H](C)c3ccc4ccccc4c3)n2n1
InChIKey: PHFPIRSNAGRARW-QGZVFWFLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 443.56, ALogP 3.68, HBA 7, HBD 1, PSA 78.66, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC1CCCCO1
InChIKey: XPAHWDKLAMIPHK-PAIGMYNKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 569.67, ALogP 3.84, HBA 6, HBD 3, PSA 122.83, QED 0.3
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(O)cc1
InChIKey: CJXKWTHRDQZHFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 379.4, ALogP 3.38, HBA 7, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(C(F)(F)F)c4)CCCCC3)c2c1
InChIKey: DJFFVTHHFQYSPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 693.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 502.54, ALogP 5.38, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): COc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: REJCPQNUOGQCEV-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 850.01, ALogP 7.82, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCc1nnn[nH]1
InChIKey: WNZAMPDJJNIFRR-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 410.28, ALogP 1.81, HBA 5, HBD 4, PSA 124.69, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c[n+](CC(C)O)c1ccc(F)cc21.[Br-]
InChIKey: AMRMDPSITDXNQT-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.33, ALogP 2.81, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: YASIXTGDNNJPQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 448.96, ALogP 4.26, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: VSUOLYRCFVTRLI-HNCMDZIJSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1844.14
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cc(OC(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1
InChIKey: CTHMDOXMMPRTRJ-HHCCDPJTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.39, ALogP 3.79, HBA 5, HBD 1, PSA 72.8, QED 0.72
Compound (SMILES): CCCC(CCC)c1nc2c(Sc3ccc(Cl)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: DHFLPHOXYLLQRZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 444.43, ALogP 8.25, HBA 3, HBD 1, PSA 41.57, QED 0.31
Compound (SMILES): CNc1cc2nc(C)[nH]c(=O)c2cc1S(=O)(=O)Nc1ccc(N2C[C@H](C)C[C@@H](C)C2)nc1
InChIKey: YQHDLGPRTHSJHI-ZIAGYGMSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.57, ALogP 2.95, HBA 7, HBD 3, PSA 120.08, QED 0.54
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=S)Nc3ccccc3)c2=O)c1
InChIKey: GBMBFZQUIBRVFJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity against human FPR1 expressed in HL-60 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.49, ALogP 3.59, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2)c1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: JXTWICBJGJHIDC-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 453.95, ALogP 7.09, HBA 5, HBD 1, PSA 46.4, QED 0.29
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(N3C[C@H]([C@H]4C[C@@H](OC(F)(F)F)C4)OC3=O)(C1)C2
InChIKey: SKKIZTRPTOKLDT-KELJYIFJSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 492.85, ALogP 3.79, HBA 5, HBD 1, PSA 77.1, QED 0.59
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCC2(Nc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: WVINQMHNGSBZEU-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 513.69, ALogP 3.57, HBA 5, HBD 2, PSA 67.92, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QIOJJWFYYSCRGM-HGXDQEOYSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.161 nM (pChEMBL 9.789999961853027)
Descriptors: MW 3929.33
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccccc2Cl)C(=O)N1
InChIKey: KKKGZTMYBRAUHW-HWKANZROSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 276.68, ALogP 1.65, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: MWLMXNWDGYFJBU-RUFLQCBPSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1265.34
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)c2cc(O[C@H]3CC[C@@](C)(C(=O)O)CC3)c(F)cc2F)CCC1
InChIKey: QPSCEDZPEFNFSW-HKNISSFBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.63, ALogP 4.83, HBA 4, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: ZKMHLMRJUMVIAC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 520.59, ALogP 4.55, HBA 8, HBD 0, PSA 102.58, QED 0.31
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3cc(Cl)cc(Cl)c3)cn2)CC1
InChIKey: ZRJFUCXKFAYSOT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.37, ALogP 4.86, HBA 4, HBD 1, PSA 69.3, QED 0.46
Compound (SMILES): CC(C)C[C@@H](O)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: YEZGHJIZOVFHLJ-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.4, ALogP 3.58, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1ccnc(Cl)n1
InChIKey: AGQNLRPKWGOJGB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 390.87, ALogP 3.61, HBA 5, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2OCCOCCOCCOc2ccccc2CNc2cc(C(=O)O)cc(-c3ccnc4ccccc34)c2)cc(-c2ccnc3ccccc23)c1
InChIKey: YOZDQFOSAVBDBE-UHFFFAOYSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to Interleukin-1beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 854.96, ALogP 10.23, HBA 10, HBD 4, PSA 161.36, QED 0.05
Compound (SMILES): CC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1C
InChIKey: NDLMMULTGRMIQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 343.38, ALogP 0.13, HBA 5, HBD 2, PSA 89.95, QED 0.76
Compound (SMILES): NC(=O)Cc1nc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2[nH]1
InChIKey: OOZGZIXRRVQDCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 161.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 349.31, ALogP 3.19, HBA 3, HBD 2, PSA 81, QED 0.74
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N[C@H]1CC[C@H](N)CC1
InChIKey: IFJKYVYSVGBALU-YHBQERECSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 550.68, ALogP 4.63, HBA 7, HBD 4, PSA 118.61, QED 0.32
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CN(C(=O)CO)C2)n1
InChIKey: RCFYXLRTUWDHTE-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 419.31, ALogP 3.18, HBA 4, HBD 2, PSA 74.15, QED 0.67
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)cc1[N+](=O)[O-]
InChIKey: HLAKOZLLNGHVBB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 514.39, ALogP 3.53, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): CC(C)(O)Cn1cc2cc(Nc3nc(=O)n(Cc4ccc[nH]c4=O)c(=O)n3Cc3cc(F)c(F)c(F)c3)c(Cl)cc2n1
InChIKey: XVVLDAZFHKHQIK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 601.97, ALogP 3.12, HBA 10, HBD 3, PSA 139.83, QED 0.23
Compound (SMILES): CC1(N)CCN(C(=O)c2ccc(Sc3ccc(Cl)cc3Cl)o2)CC1
InChIKey: NWZKPFWTGQXRRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.32, ALogP 4.69, HBA 4, HBD 1, PSA 59.47, QED 0.83
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: ZVFTUAXFCXJYHK-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 514.47, ALogP 0.25, HBA 10, HBD 4, PSA 165.67, QED 0.21
Compound (SMILES): C[C@@H](O)CN1CCC(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ODOMUSOUPNPVSC-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.55, ALogP 5.27, HBA 3, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)(C2CC2)N1
InChIKey: PZKQKYQWYBLARM-FQEVSTJZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 417.39, ALogP 3.09, HBA 3, HBD 3, PSA 87.3, QED 0.65
Compound (SMILES): CN(C)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1.Cl
InChIKey: GIFBIFABENPPHW-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 13.54 nM (pChEMBL 7.869999885559082)
Descriptors: MW 369.42, ALogP 3.26, HBA 5, HBD 1, PSA 45.98, QED 0.72
Compound (SMILES): CN(CCN(C)C1CC1c1ccccc1)C(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: TUUGVECDJPBELR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using H3K4me2 peptide substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 606.73, ALogP 5.71, HBA 6, HBD 3, PSA 115.9, QED 0.19
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2cc(F)ccc12
InChIKey: SUQOFJRJSSCEJE-RTWAWAEBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 616.44, ALogP 3.96, HBA 7, HBD 3, PSA 146.67, QED 0.28
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](O)C1
InChIKey: CSFHHDBOCFXHPH-LSYYVWMOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 644.78, ALogP 2.68, HBA 8, HBD 4, PSA 156.02, QED 0.25
Compound (SMILES): Cc1nc(-n2cnc3c2C(=O)C=CC3=O)cs1
InChIKey: JSPZVWVYYJRBSI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to PNP (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 245.26, ALogP 1.57, HBA 6, HBD 0, PSA 64.85, QED 0.76
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)N[C@H]1CC[C@H](Oc4ccc(C(=O)NCCC(=O)NO)cc4)CC1)(C3)C2
InChIKey: CZMWYXYWDSCNHX-YARVNSPRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 526.68, ALogP 4.05, HBA 5, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): Cn1ccc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc21
InChIKey: RJZDCVRECMHHMF-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.35, ALogP 3.94, HBA 3, HBD 0, PSA 45.55, QED 0.57
Compound (SMILES): Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)o1
InChIKey: DTEIWXIKUFQIFO-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.21, ALogP 4.13, HBA 6, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): Cc1cccc(CC2(C(=O)N[C@H]3CCNC[C@@H]3F)CC2)c1
InChIKey: OKTCRDVAYVVPPY-GJZGRUSLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.38, ALogP 2.13, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccc2ncc(N3CCOCC3)cc2c1
InChIKey: NWOJKTLDBYTSLN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 416.5, ALogP 5.32, HBA 5, HBD 0, PSA 43.18, QED 0.45
Compound (SMILES): Cc1cc(-c2ccnn2C)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: NXJGKJCRQQREDJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): CC(F)(F)CC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIKey: ZAVIQEKCTNGTAR-HOMAGXEVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 743.96, ALogP 3.87, HBA 7, HBD 4, PSA 170.85, QED 0.21
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIKey: OPEBBRSWFSOLFL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 459.59, ALogP 4.79, HBA 7, HBD 0, PSA 65.18, QED 0.37
Compound (SMILES): CCN(CCc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: ZXCLSDCPXVYMHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.49, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CCCCNC(=O)CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: QRYIMDQWSRUOOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 383.45, ALogP 2.3, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BAEZCMHLDJIEPF-KFVILGJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1233.45
Compound (SMILES): CC(C)[C@H](c1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: TVOPWNQXMOVXFJ-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 339.46, ALogP 3.35, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: WFWHZRVICIFCJX-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 252.47 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.57, ALogP 4.94, HBA 5, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): COc1cccc(/C=N/c2c(C#N)nc3c(-c4cc(OC)c(OC)c(OC)c4)nc4ccccc4n23)c1
InChIKey: KOKIWHFHSSFFHX-OKCVXOCRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) mediated phosphorylation incubated for 2 hrs in presence of ATP by Z-LYTE assay
Measurement: IC50 = 75.91 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.52, ALogP 5.21, HBA 9, HBD 0, PSA 103.26, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)C[C@@H](c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)C(C)(C)C(=O)O)c(C)c1
InChIKey: XTEFMQDMLJYBTP-NNWRFLSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.65, ALogP 6.93, HBA 4, HBD 2, PSA 92.43, QED 0.38
Compound (SMILES): OCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: DTTYCGQUIAGABO-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 664.21, ALogP 5.84, HBA 10, HBD 2, PSA 114.21, QED 0.16
Compound (SMILES): O=C(Cc1cccnc1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: FPTQKIIECDWSTA-VOTSOKGWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 470.57, ALogP 4.98, HBA 4, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): Nc1ccc(-c2ccc(Oc3ccc(Cl)cc3)cc2)cn1
InChIKey: JLFKTTIMNDMSJQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.76, ALogP 4.78, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)c2nc3ccc(O)cc3s2)cc1
InChIKey: OVDXUSRDNFDAHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): O=C(O)c1cc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C(F)(F)F)cs2)cc(C(F)(F)F)c1
InChIKey: QQLBDHNRPSORQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant full length his tagged PI4KB (unknown origin) incubated for 10 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 558.49, ALogP 7, HBA 7, HBD 3, PSA 104.21, QED 0.22
Compound (SMILES): NC(=O)[C@H]1CCCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: QIMGNSRYFCYLDZ-XPLNXOJDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CS(=N)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: NPUMXUOJSKGMFM-CUQPBNISSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 536.96, ALogP 5.39, HBA 4, HBD 3, PSA 102.36, QED 0.41
Compound (SMILES): CCC[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GAXBYFAKJXLVSV-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.47, ALogP 1.96, HBA 6, HBD 2, PSA 108.83, QED 0.5
Compound (SMILES): CC[C@](C)(N)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: DDYHLDIRRCTDLO-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of N-terminal FLAG-tagged full-length recombinant human MASTL expressed in baculovirus infected insect cells using AQT0693 as substrate incubated for 120 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 389.47, ALogP 2.73, HBA 9, HBD 3, PSA 133.45, QED 0.47
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YTJBJYXUSZFWJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 285.26, ALogP 2.34, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)NCCCCC)c1O
InChIKey: ZEBRZKYEEUAELD-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.63, ALogP 6.77, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cn(Cc2ccc(Br)cc2)nn1
InChIKey: XOAJJVZMFZBEDX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of C-terminal His-tagged truncated form of human tyrosinase using L-DOPA as substrate by spectrophotometric assay
Measurement: IC50 = 40290 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.23, ALogP 2.89, HBA 5, HBD 0, PSA 68.09, QED 0.64
Compound (SMILES): Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
InChIKey: HZZRWGMNVNYLIB-ZKGSSEMHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 532.65, ALogP 2.02, HBA 7, HBD 3, PSA 143.44, QED 0.4
Compound (SMILES): C[C@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: YITALWDHOXWJDL-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.44, ALogP 5.35, HBA 4, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): OC(CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: WGNHFGLWDANFBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(F)cc3)s2)=C(O)C1
InChIKey: RAMSEANTRAHOSI-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 25890 nM (pChEMBL 4.590000152587891)
Descriptors: MW 468.59, ALogP 7.04, HBA 5, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1c(F)cccc1F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: JVDXRGXFWHKFHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 434.42, ALogP 1.54, HBA 6, HBD 2, PSA 110.16, QED 0.63
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCCCCCOc2cc(=O)oc3ccccc23)nn1
InChIKey: GYGFAJMVKJJWCT-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 = 69320 nM (pChEMBL 4.159999847412109)
Descriptors: MW 475.59, ALogP 6.03, HBA 7, HBD 0, PSA 79.38, QED 0.18
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(OCc5c(-c6c(F)cccc6Cl)noc5C5CC5)C4)C3)cc21
InChIKey: KPQHVWFHUYFIEI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 377.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 536, ALogP 6.39, HBA 6, HBD 1, PSA 80.73, QED 0.3
Compound (SMILES): C=CC(=O)N1CC(Oc2cc3c(-c4c[nH]nc4-c4cccc(OC)c4)ncnc3cc2OC)C1
InChIKey: NRNQPLOTQBCINB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 457.49, ALogP 3.48, HBA 7, HBD 1, PSA 102.46, QED 0.42
Compound (SMILES): C/C(=N/O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: DRTMYTUADOXNIZ-JAIQZWGSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 855.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 388.4, ALogP 2.22, HBA 7, HBD 2, PSA 132.19, QED 0.3
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-n3ccnn3)c2)c1
InChIKey: QXKMDDLIDHJBFZ-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.58, ALogP 4.85, HBA 6, HBD 0, PSA 63.91, QED 0.44
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1CO
InChIKey: AYUGJYGGMNMWAD-FCHUYYIVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 414.98, ALogP 2.92, HBA 5, HBD 1, PSA 42.84, QED 0.81
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C(F)F)nc12
InChIKey: UCFHHIUPNCQECG-RBZFPXEDSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 606.64, ALogP 5.97, HBA 8, HBD 1, PSA 101.49, QED 0.32
Compound (SMILES): Cl.O=C1O[C@H](CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2ccccc21
InChIKey: LBSFKARCSBQZBA-ZMBIFBSDSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 437.93, ALogP 4.27, HBA 4, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: RDYGVAJWPDKTBP-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 117.15 nM (pChEMBL 6.929999828338623)
Descriptors: MW 474.65, ALogP 6.11, HBA 5, HBD 2, PSA 66.49, QED 0.35
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)(C)C)cc1)NC2(C)C
InChIKey: UECAQPFAAROWLK-QRVBRYPASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.49, ALogP 5.38, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): C[C@]1(C(=O)[C@H](CC2=CCCC2)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: LMSYSGPLPOJUDD-ZPBGSLHZSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 using Ac-PAL-AMC as substrate incubated for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 219.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 579.74, ALogP 3.78, HBA 6, HBD 2, PSA 117.34, QED 0.39