lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Cn2nc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)c1
InChIKey: JLRHBIAYPNDXJV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 61.22 nM (pChEMBL 7.210000038146973)
Descriptors: MW 365.39, ALogP 3.2, HBA 5, HBD 2, PSA 93.45, QED 0.7
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Oc3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: PNKQZRQYTNBKMA-AOOOYVTPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.79, ALogP 3.39, HBA 8, HBD 1, PSA 90.12, QED 0.7
Compound (SMILES): C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: DLJZETNQEFBEII-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 365.43, ALogP 1.82, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCc2ccc(Br)cc2)CC1
InChIKey: VRPBALIZVGIHBF-IRXDYDNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 353.3, ALogP 2.52, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3cc(-c4ccc(F)cc4OC)c(Cl)cn3)cc21
InChIKey: FQNRQVUJLCVBJO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527, ALogP 4.87, HBA 7, HBD 1, PSA 76.16, QED 0.47
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: ZMPWFDUDUNZATG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.53, ALogP 3.55, HBA 8, HBD 0, PSA 86.67, QED 0.58
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C4CCCCC4)CC3)nc12
InChIKey: VHQXTKHIQIUABO-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 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.57, ALogP 3.88, HBA 5, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WYWWARUCRYUKFB-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 5 mins followed by substrate addition and measured in the absence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 616.65, ALogP 6.67, HBA 6, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)NC(CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: XTMVSVQIYRTKIW-PVJUYUROSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current amplitude at -80 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1613.85
Compound (SMILES): COc1cccc(C(=O)N(Cc2csc(COc3ccc(C)cc3)n2)CC(C)C)c1
InChIKey: IESMKCWECFHKKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.57, ALogP 5.34, HBA 5, HBD 0, PSA 51.66, QED 0.47
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: RQSBTTNUNYDBEU-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.56, ALogP 1.51, HBA 9, HBD 5, PSA 167.56, QED 0.18
Compound (SMILES): O=C(NC1CCN(C(=O)C2CCOCC2)CC1)NC12CC3CC(F)(CC(C1)c1ccccc13)C2
InChIKey: WHWYWWKULOGYMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 469.6, ALogP 4.01, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc([N+](=O)[O-])cc3)cn2)cc1OC
InChIKey: ZRIATZZGPDRBDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.5, ALogP 3.37, HBA 9, HBD 0, PSA 133.99, QED 0.16
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2C)n1
InChIKey: KHFWMULAIBSQOR-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): C[C@@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: SKSUDAWXICVVEY-LKDIDBIPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 705.91, ALogP 7.31, HBA 10, HBD 2, PSA 114.08, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: TWMUCEFSQRKSOZ-MXVPUGLGSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 251.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 815.21, ALogP 9.29, HBA 10, HBD 3, PSA 157.33, QED 0.03
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)cn1
InChIKey: FARKPOVPJBDBDH-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 = 155.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 389.24, ALogP 5.41, HBA 4, HBD 3, PSA 89.27, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=S)SCCCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: GVQQTJAEIVJFIC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 969.59, ALogP 7.29, HBA 14, HBD 5, PSA 207.3, QED 0.04
Compound (SMILES): O=c1cc(C2CCOCC2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: BIXHQYBCLILEJJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.48, ALogP 3.03, HBA 6, HBD 2, PSA 84.31, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: DKRBRCIJWLUXIM-PRWHUYHMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3883.33
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)cc1F
InChIKey: DDXXZJLQCWTWNI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1nc(N)nc(N)c1C#N
InChIKey: SYVKTZKGIMYEOD-SGTLLEGYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kgamma expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 490.93, ALogP 3.73, HBA 9, HBD 2, PSA 139.74, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)C
InChIKey: SFVRUVTYOGSOAR-GUOSAUPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 583.71, ALogP 1.97, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): CCCCCCNC(=O)Nc1c(-c2ccc(Cl)c(Cl)c2)csc1C(=O)O
InChIKey: ZSBYJPVQILDNFY-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.34, ALogP 6.12, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1cccc(S(N)(=O)=O)c1
InChIKey: KETYPSPOMZTKEB-HXUWFJFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 447.56, ALogP 2.33, HBA 5, HBD 3, PSA 127.59, QED 0.52
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2cccnc2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: OAYSMKZMGBISPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 550.67, ALogP 5.03, HBA 9, HBD 2, PSA 100.44, QED 0.25
Compound (SMILES): C=C(C)C(=O)n1cnc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: GMGNCDGHDWLIPF-UCOYUEEVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 561.81, ALogP 6.6, HBA 5, HBD 0, PSA 64.43, QED 0.3
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: HLNBLZFQMHUNAG-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COC(=O)c1ccc(CNc2nc3cc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)ccc3o2)cc1
InChIKey: CQZHOMYCJCNENI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 531.57, ALogP 2.75, HBA 12, HBD 1, PSA 127.97, QED 0.35
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)NCCOCCOCCOCCO)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: KKCHOKMUUCUGKJ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 949.16, ALogP 6.93, HBA 10, HBD 6, PSA 211.86, QED 0.03
Compound (SMILES): CCc1c(-c2csc(N)n2)[nH]c(C)c1C(C)=O
InChIKey: PJRXINWLOORFIP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 249.34, ALogP 2.79, HBA 4, HBD 2, PSA 71.77, QED 0.82
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: HFWUDFIMMOFWOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 435.57, ALogP 4.71, HBA 6, HBD 1, PSA 67.59, QED 0.42
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TYWYEWIGVFGCNX-PTSJDXNDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 2481.89
Compound (SMILES): Nc1ncnc2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc12
InChIKey: SULGLKHDCJKSLZ-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 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 316.36, ALogP 3.79, HBA 4, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): O=C(c1ccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)cc1)N1CCOCC1
InChIKey: CLLSNWGVTKKPDG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 441.89, ALogP 4.1, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)NCc4ccc(CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: PXGLQUOVJRNPQL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 874.88, ALogP 5.01, HBA 10, HBD 5, PSA 193.12, QED 0.11
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2C(C(=O)Nc2ccc(C(F)(F)F)cc2)N1
InChIKey: USVVDHAIRZSKRE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor (unknown origin)
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.19, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncnc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIKey: XMVPNQMHPNXSPG-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 611.53, ALogP 5.94, HBA 11, HBD 3, PSA 118.58, QED 0.21
Compound (SMILES): Cc1cc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)ccn1
InChIKey: IAWWFKWADRRHME-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 373.24, ALogP 5.81, HBA 3, HBD 2, PSA 62.22, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1C
InChIKey: MTORWNWKELZKSC-LDADJPATSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 using fluorogenic Benzyl-Lys(Succinyl)-AMC as substrate incubated for 2 hrs measured by fluoroscence based microplate reader method
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 386.41, ALogP 4.81, HBA 4, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OZKNFFVLIBJPPM-YLSALNBJSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Phac-Arg-Val-Arg-Arg-AMC as substrate incubated for 30 mins and measured by microplate reader method
Measurement: Ki = 0.0283 nM (pChEMBL 10.550000190734863)
Descriptors: MW 873.09, ALogP -4.44, HBA 11, HBD 20, PSA 468.99, QED 0.02
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: QSPDOTGNALJETL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 320.44, ALogP 3.32, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C\c4cnc5ccccc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: KWJVOGHZNRHTLN-KTKRTIGZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 530.59, ALogP 6.42, HBA 4, HBD 1, PSA 48.47, QED 0.31
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2C)cc(OC)c1OC
InChIKey: VMCVHPRFEYATTB-CAPFRKAQSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.62, ALogP 5.05, HBA 5, HBD 0, PSA 51.24, QED 0.49
Compound (SMILES): CC(C)c1c2cnnc(NCc3ccccc3)c2nn1C
InChIKey: BMECWJGCTQNYAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 281.36, ALogP 3.1, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cccc(Cl)c5)ccc4=O)cc3c2)cn1
InChIKey: XPDNEFIREQEMIK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 441.92, ALogP 4.76, HBA 6, HBD 0, PSA 65.6, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCn1cc(CSc2ccccc2)nn1
InChIKey: ZOJLLLVQXVTHNY-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 1.85, HBA 7, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: DIZGFRSKRZZKAK-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 642.59, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.31
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)c1
InChIKey: YAPKUYHLYPKKJX-YZWHCQAXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 399.45, ALogP 3.9, HBA 4, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccc4)nccc3=O)cc2nc1N
InChIKey: YQDMXIRVYAGFSP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.45, ALogP 3.01, HBA 6, HBD 1, PSA 94.11, QED 0.57
Compound (SMILES): Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Sc4nc(NC5CCOCC5)ncc4C(F)(F)F)cc3)CC2)c1C
InChIKey: DJJWIPBFDUHILD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 = 154.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 682.78, ALogP 5.84, HBA 11, HBD 3, PSA 135.01, QED 0.19
Compound (SMILES): O=C1NC(c2cccc(C(F)(F)F)c2)Nc2cccc(Cl)c21
InChIKey: NVZDEYSWTGQBOV-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 326.7, ALogP 4.21, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCOC(=O)Cc1csc(Br)n1
InChIKey: DHFZEWZLCNRIRX-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 217000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 250.12, ALogP 2.01, HBA 4, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Brc1ccc(-c2nc3ccc(Br)cn3n2)cc1
InChIKey: METAKUVFAGUKGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel in HEK293 cells by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.02, ALogP 3.92, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): O=C(CCCc1cc2ccccc2n1S(=O)(=O)c1ccccc1)NCCCn1ccnc1
InChIKey: XMFBIZSMJCJMHW-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 450.56, ALogP 3.6, HBA 6, HBD 1, PSA 85.99, QED 0.37
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@@H]2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: XONYJYAZEWRESR-JGCGQSQUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: CRJSCQHFVZPKAE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.47, ALogP 2.81, HBA 6, HBD 2, PSA 101.36, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOC3)c2)c1
InChIKey: GRYWVQWQBQZFIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.48, ALogP 3.83, HBA 5, HBD 3, PSA 92.35, QED 0.57
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCNCC4)cc3)CC2)nc1
InChIKey: WPPUBDVNNNQJAC-DUYHBEBVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Binding affinity to human CDK12 (715 to 1052 residues)/CyclinK (1 to 267 residues) expressed in baculovirus infected in Sf9 cells by Biolayer interferometry
Measurement: Kd = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 509.66, ALogP 4.5, HBA 6, HBD 3, PSA 96.32, QED 0.43
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(-c4ccccc4)ccn3)cccc2-c2c(O)ccc(C)c21
InChIKey: HBSYNSBVIUEZEP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 435.52, ALogP 6.3, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): OC[C@@]1(c2ccc(O)cc2)NC[C@@H](O)[C@@H]1O
InChIKey: OWBLWUSUABOFPL-VWYCJHECSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 225.24, ALogP -1.1, HBA 5, HBD 5, PSA 92.95, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
InChIKey: VUUFVYAQEDDXIV-BGBFCPIGSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 840.08, ALogP 4.08, HBA 8, HBD 6, PSA 211.72, QED 0.12
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: DFRWJNPTXOHWGQ-FFXRMZKPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 594.71, ALogP 2.42, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(O[C@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n4)cc3Cl)CC2)CC1
InChIKey: APDFRGIBBFMHRS-UEQSERJNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.5, ALogP 2.65, HBA 10, HBD 2, PSA 95.45, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H](C)C2CC2)C(=O)C32CC2)cc1
InChIKey: JLLFLJDJZNJSTE-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.5, ALogP 2.31, HBA 6, HBD 2, PSA 104.29, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(Cc3cn(C)c4ccccc34)nc2-c2ccc(OC)cc2)cc1
InChIKey: HZEDRQUSGVLKFS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.52, ALogP 5.31, HBA 6, HBD 0, PSA 62.06, QED 0.36
Compound (SMILES): COc1ccc(CN2C[C@H](O)[C@@](CCC(C)C)(c3ccc(S(C)(=O)=O)cc3OC(C)C)C2=O)cc1
InChIKey: YGSQASKWJUAYNR-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli BL21 DE3 assessed as cleavage of fluorogenic substrate using EDANS-RESGIFLETSKR-DABCYL preincubated for 15 mins with compound followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503.66, ALogP 3.96, HBA 6, HBD 1, PSA 93.14, QED 0.53
Compound (SMILES): COc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1Cc1cc(C2CCC2)cnc1OC
InChIKey: YXFQXGHBPRXWJD-NRQMHRBESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 648.85, ALogP 5.63, HBA 8, HBD 2, PSA 123.11, QED 0.32
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N3)c2)cn1
InChIKey: YMJXPRAOJWHLBN-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.46, ALogP 2.11, HBA 7, HBD 3, PSA 134.13, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3cccc(OCCCCl)c3)n2C)n(CCC)c1=O
InChIKey: DPZDWHKDTFMQIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor measured by radioligand-based affinity assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 418.93, ALogP 3.39, HBA 7, HBD 0, PSA 71.05, QED 0.39
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: FEKYAPNGIDSKCE-PIJZSZHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 849.89, ALogP 6.77, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cccc4ccccc34)c2=O)n1
InChIKey: ITIREIVURMFPKX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 527.98, ALogP 3.07, HBA 11, HBD 1, PSA 117.45, QED 0.35
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: IHTDDBCUSUVYCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 602.67, ALogP 2.88, HBA 8, HBD 5, PSA 173.5, QED 0.16
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CC(=O)N1CCOCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: ZFZQVUDQHINSSN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 541.44, ALogP 5.45, HBA 4, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): O=C([O-])C1CN(Cc2ccc(C3=NOC(c4ccccn4)C3)cc2)C1.[Na+]
InChIKey: RUIICPOWGSGSEE-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.38, ALogP 2.46, HBA 5, HBD 1, PSA 75.02, QED 0.91
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(F)cc(F)c3)nc3ccccc23)n[nH]1
InChIKey: KOBOGMXNCKYMNQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.38, ALogP 4.3, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2cccc(F)c2)cc1
InChIKey: YNFOBRQQLREXAV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 353.35, ALogP 3.33, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): Cn1nc(C(=O)O)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: MNOKODMLZOKTKP-DQEYMECFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.56, ALogP 3.61, HBA 7, HBD 2, PSA 105.92, QED 0.5
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3nc(NCc4ccccc4)c4ccccc4n3)cc2)CC1
InChIKey: XYAOKUGZNHCLKK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 488.62, ALogP 3.92, HBA 7, HBD 2, PSA 90.46, QED 0.41
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCC1CCCCC1
InChIKey: LTOBJEZKUDLRAI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 337.38, ALogP 3.67, HBA 5, HBD 1, PSA 96.1, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)=NN1c1ccccn1
InChIKey: OVCSRIMAVKHLMF-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.15, ALogP 3.53, HBA 3, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: ODDPGVYZIRXCNP-PHYMWFGDSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 578.52, ALogP 1.86, HBA 12, HBD 3, PSA 212.56, QED 0.22
Compound (SMILES): C=CC(C)(C)c1cc2cc(C[C@@H](OC)C(C)(C)O)c(OC)cc2oc1=O
InChIKey: OTDALDDEUJUKGR-GOSISDBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.45, ALogP 3.59, HBA 5, HBD 1, PSA 68.9, QED 0.6
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(OC(F)(F)F)c1
InChIKey: QLCUXMQBLVMLRZ-LGMDPLHJSA-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.4, ALogP 5.86, HBA 5, HBD 2, PSA 91.58, QED 0.24
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(F)cn2)ccc1N(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: XTKGACWPTXUXTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.99, ALogP 5.57, HBA 4, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): CC1(C#N)CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)C1
InChIKey: DPUJNAFDKDSWAS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.57, ALogP 4.79, HBA 9, HBD 1, PSA 101.12, QED 0.52
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: FCNFJRRMUAOHKI-INIZCTEOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.51, ALogP 4.4, HBA 6, HBD 1, PSA 71.86, QED 0.46
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc(Cl)c2)C[C@@H]1C
InChIKey: AKPZCBUPTIUHKZ-APPDUMDISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.84, ALogP 3.74, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): CC(C)NC(CO)c1cc(F)c(N)c(Br)c1.Cl
InChIKey: HRRHOLKXQBVSHK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 237.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 291.16, ALogP 2.2, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
InChIKey: OXAMZDAXRDSKRW-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.29, ALogP 4.93, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): COc1ccccc1Cc1nnc(CCc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: LBHHYXZZVWUQOJ-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