lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc(N)c(/C(N)=N/O)c4)ccc3C2=O)c1
InChIKey: WXWVZHIJYXFFQO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 433.47, ALogP 2.47, HBA 7, HBD 3, PSA 136.29, QED 0.24
Compound (SMILES): O=C1CN(C(=O)COc2ccc3cc(Oc4ccccn4)ccc3n2)CCN1
InChIKey: KZESOMREVWMTCC-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 378.39, ALogP 1.76, HBA 6, HBD 1, PSA 93.65, QED 0.73
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)C1CC1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: WKKDXALUTGNNKE-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 490.6, ALogP 2.49, HBA 4, HBD 2, PSA 98.82, QED 0.39
Compound (SMILES): N#Cc1cncc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cc2)c1
InChIKey: HBMLYAQPMHOADJ-RSXGOPAZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 430.55, ALogP 3.49, HBA 5, HBD 1, PSA 80.46, QED 0.8
Compound (SMILES): CCCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1c(C(F)(F)F)nn2C
InChIKey: OPSMVWDXWZVNTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.26, ALogP 4.79, HBA 6, HBD 3, PSA 96.76, QED 0.37
Compound (SMILES): CC(C)(C)n1cc(-c2cncc3ccccc23)c2c(N)ncnc21
InChIKey: WWCBRVQDHYFJEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(n5cncn5)CC4)cc3)n2)cc1
InChIKey: CHYGCIUZUYLHGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.55, ALogP 3.57, HBA 9, HBD 2, PSA 124.65, QED 0.39
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(N)c(OCCCCCCC(=O)NO)c3)c2n1
InChIKey: NJQFOUVHOGXLPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.51, ALogP 3.13, HBA 10, HBD 4, PSA 167.34, QED 0.11
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIKey: RBWMYPKAPIYTJQ-VMBFOHBNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.5, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.49
Compound (SMILES): c1ccc2c(c1)[nH]c1c(NC3CCCCC3)ncnc12
InChIKey: SVDCFDHUJJDEPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 3.86, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(OCc2ccccc2)cc1
InChIKey: MSAPXSVIUBZDOQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.19
Compound (SMILES): Cc1cnn(CC[C@@H](CC(=O)NC2CCC2)NC(=O)c2cc(-c3ccccc3C(F)(F)F)n(C3CCCC3)n2)c1
InChIKey: GKLXHNZFGVXVQK-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 556.63, ALogP 5.44, HBA 6, HBD 2, PSA 93.84, QED 0.35
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: XQDIQOWTLZHTAS-LLVKDONJSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 298.27, ALogP 1.94, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): CCc1c(-c2csc(N=C(N)N)n2)[nH]c(C)c1C(C)=O
InChIKey: RMIIUQZUCWLAPV-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 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 291.38, ALogP 2.12, HBA 4, HBD 3, PSA 110.15, QED 0.45
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nc(-c3ccc(Cl)cc3)no2)c(F)c1
InChIKey: RTWLQIUWOKGNLV-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.8, ALogP 3.37, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C(C)O)c[nH]c23)CC1
InChIKey: UGKPFQTZKBOJHX-CPONINCNSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.52, ALogP 3.11, HBA 6, HBD 3, PSA 101.4, QED 0.48
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JUOYEGAGEDKPEN-NEPJANSGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 273.31, ALogP -0.69, HBA 6, HBD 4, PSA 99.02, QED 0.57
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)cn3)CC2)cc1
InChIKey: UZKLXKCSYXORTD-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 536.64, ALogP 2.95, HBA 6, HBD 1, PSA 109.64, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(C)c3c(Cl)cccc3Cl)cc12
InChIKey: AFENROLNCSCKJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.36, ALogP 6.88, HBA 4, HBD 3, PSA 79.04, QED 0.26
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: VYIXDWVMGJFRGR-GIDUJCDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.31, ALogP 1.52, HBA 5, HBD 4, PSA 121.08, QED 0.38
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NC1CCNCC1
InChIKey: GMZMVCYZYLZODS-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.47, ALogP 2.06, HBA 6, HBD 4, PSA 103.85, QED 0.45
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(Cl)c3OC)ncc2Cl)c2ccccc21
InChIKey: MXPPGVGOZAUEJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 658.66, ALogP 5.57, HBA 10, HBD 1, PSA 95.83, QED 0.26
Compound (SMILES): O=C(O)c1cc(-n2cc(C(=O)O)nn2)cc(-n2cc(C(=O)O)nn2)c1
InChIKey: HZDLGTJABKCMDI-UHFFFAOYSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.24, ALogP -0.06, HBA 9, HBD 3, PSA 173.32, QED 0.57
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: JWLXOHUMYJGZPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Ac-LRGG-ACC as substrate preincubated for 10 mins by spectrofluorometry
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.18
Compound (SMILES): Cn1cc(CNC(=O)[C@@H]2CCCCOc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cn1
InChIKey: XRNVFDRPLFAKMK-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 614.75, ALogP 2.44, HBA 7, HBD 3, PSA 134.66, QED 0.37
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)[C@H]1NC(C)=O
InChIKey: XYNHYJBSHAQTIB-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 4.21, HBA 6, HBD 3, PSA 130.8, QED 0.31
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIKey: GWRCLKVKZRBZJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.57, ALogP 5.57, HBA 5, HBD 0, PSA 45.67, QED 0.28
Compound (SMILES): Nc1ccc(-c2c(C(=O)c3ccc(OCCNS(=O)(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: PATAFNKRVMWVGP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 496.5, ALogP 2.75, HBA 8, HBD 4, PSA 169.16, QED 0.09
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCOCC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: NMLNFZDWCDBUBQ-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 424.46, ALogP 4.4, HBA 7, HBD 1, PSA 69.27, QED 0.51
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(OC3CC4(C3)CN(C3CC3)C4)cn2)ns1
InChIKey: JWFYJVLMRZSZOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 420.54, ALogP 4.05, HBA 8, HBD 1, PSA 76.06, QED 0.64
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4OC)nc4ccc(OC)cc34)ccc21
InChIKey: SZJMHEQYISDBQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.61, ALogP 4.79, HBA 7, HBD 2, PSA 125.54, QED 0.31
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: GWYBHSOQKSQRCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 415.54, ALogP 4.71, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccccn1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: BEGSAJJKBJPAIG-SANMLTNESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 527.63, ALogP 2.79, HBA 5, HBD 2, PSA 111.71, QED 0.31
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@H]3CCNC3=O)C(=O)[C@H](F)Cl)cc12
InChIKey: OJAWCLYVQLEZJN-AZOIQLNYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured for 6 hrs by multimode plate reader analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 509.97, ALogP 1.85, HBA 5, HBD 4, PSA 132.63, QED 0.3
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: PYPBLFWWKTTZTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.45, ALogP 4.16, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): COc1ccc(/C=N\NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: APZISZYJCCWFPT-BOPFTXTBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.4, ALogP 2.25, HBA 5, HBD 2, PSA 96.86, QED 0.64
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2c2nc3c(Cl)cccc3[nH]2)c(F)c1
InChIKey: DBVYBZDWBIXLOI-BJOHPYRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.78, ALogP 3.5, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CNC(=O)c1nc2c(Nc3ccc(F)cc3OC(C)C)ncnc2s1
InChIKey: DPFZKILBVWKIDP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 361.4, ALogP 3.12, HBA 7, HBD 2, PSA 89.03, QED 0.73
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4ncccc34)nc2-c2ccccc2)cc1
InChIKey: WVDAAARHDKFXFG-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 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.42, ALogP 4.67, HBA 4, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CN)c2ccccc2)c1.Cl
InChIKey: SKSYGBQGIXVSJJ-RSAXXLAASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.33, ALogP 2.42, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c(F)c1
InChIKey: QPYDNHCJSHYUMH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 334.4, ALogP 3.84, HBA 4, HBD 1, PSA 67.63, QED 0.79
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ncccn2)cc1
InChIKey: CEUAZISAZKTHGD-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 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.41, ALogP 4.07, HBA 5, HBD 1, PSA 80.24, QED 0.52
Compound (SMILES): C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@@H]2COC3CCC(CC3)c3ccccc3/C=C/OC(=O)N12
InChIKey: STIPETWZTMTJFW-WZOSIZDNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 463.6, ALogP 3.08, HBA 5, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): Cc1ncc(/C=C/c2ccc(CN3CCCCC3)c(O)c2)c(CO)c1O
InChIKey: USIJOWDRRISYGX-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.45, ALogP 3.45, HBA 5, HBD 3, PSA 76.82, QED 0.77
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3ccc(Br)cc3nc21
InChIKey: JJCCADQSMGTNJK-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): C[n+]1c2ccccc2c(NCC(=O)CNC(=O)CN)c2oc3ccccc3c21
InChIKey: BOZUGFKUBWPYAC-UHFFFAOYSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 377.42, ALogP 1.62, HBA 5, HBD 3, PSA 101.24, QED 0.44
Compound (SMILES): Cc1c(COc2ccc(CN(C)CCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: WEKWZFVXOLQEJH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.67, ALogP 6.41, HBA 6, HBD 2, PSA 94.82, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3cccc(OC)c3)c2)cc1
InChIKey: WBAMXRKWJLJJLR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) expressed in Escherichia coli BL21 codon plus cells by isothermal titration calorimetry
Measurement: Kd = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 700.74, ALogP 3.85, HBA 10, HBD 2, PSA 186.28, QED 0.17
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC4)cn3)CC2)cc1
InChIKey: UFEIEYBIRIUWRQ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 572.69, ALogP 2.49, HBA 7, HBD 1, PSA 126.71, QED 0.46
Compound (SMILES): CNc1cc(-c2ccccn2)nc(NC2CCCCC2)n1
InChIKey: AIWRGGBJTVUXNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 283.38, ALogP 3.32, HBA 5, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1
InChIKey: JOKCRKMFYMCFKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 77.33 nM (pChEMBL 7.110000133514404)
Descriptors: MW 429.56, ALogP 5.02, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)cc2)nc2cc(Br)ccn21
InChIKey: NITPQHYXQREJIT-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.02, ALogP 3.16, HBA 3, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)CC(F)(F)F)CC4)n2n1)C1CC1
InChIKey: IZUPGSOTNUPIIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 463.5, ALogP 4.3, HBA 5, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1
InChIKey: GRNMDJLPDDZBNK-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.38, ALogP 2.45, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: QPZMJIYSFXPVDH-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.45, ALogP 3.75, HBA 5, HBD 2, PSA 92.67, QED 0.53
Compound (SMILES): Cc1c(-c2nocc2C(=O)SC#N)c(=O)n(-c2ccccc2)n1C
InChIKey: UVTUSGVAKLYHHB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus insect cell using 7-methoxy-trifluoromethyl coumarin (MFC) as substrate preincubated for 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 340.36, ALogP 2.49, HBA 8, HBD 0, PSA 93.82, QED 0.68
Compound (SMILES): COc1cc2nc(Nc3cccc(S(N)(=O)=O)c3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: DFZSTXDSQFCUKA-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 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 500.63, ALogP 3.32, HBA 9, HBD 3, PSA 131.7, QED 0.43
Compound (SMILES): O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)nc1
InChIKey: OBZWKPGPTCBYOS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal GST-tagged human NSD2 PWWP1 domain (208 to 369 residues) expressed in Escherichia coli BL2I (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 828.84, ALogP 2.87, HBA 12, HBD 5, PSA 234.54, QED 0.09
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2Br)n(C2CCS(=O)(=O)C2)n1
InChIKey: NYDHJTVEGWYCOP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 428.31, ALogP 2.33, HBA 6, HBD 1, PSA 90.29, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cc(-c4ncnc5cc(N6CCOCC6)ccc45)c(F)cc3Cl)CC2)nn1
InChIKey: SEEWMPGIDIHTDI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 491.95, ALogP 4.8, HBA 7, HBD 0, PSA 73.26, QED 0.4
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12
InChIKey: UYSOGWLYOSWGNI-IKGGRYGDSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (1434 to 1711 residues) (unknown origin) using SAM and biotin-Ahx-RKSAPATGGVKKPHR-NH2 as substrate preincubated for 30 mins followed by substrate addition by topcount scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.51, ALogP 2.96, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): CC(C)(O)CN1CCN(c2cc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)CC1
InChIKey: WFSZOUHEJNHWSD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.07586 nM (pChEMBL 10.119999885559082)
Descriptors: MW 476.41, ALogP 4.1, HBA 8, HBD 2, PSA 82.34, QED 0.55
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Cl
InChIKey: WTXAWYQFJIVQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)N1CCC2C=CC=CC21
InChIKey: JPGXVGCPYIKTJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.59, ALogP 4.16, HBA 5, HBD 0, PSA 65.34, QED 0.69
Compound (SMILES): CC1(C)COc2ncccc2C1=O
InChIKey: YKQCKQMOYBXQBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.2, ALogP 1.68, HBA 3, HBD 0, PSA 39.19, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccccc1C(=O)N[C@H](CC)c1ccc(OC)nc1
InChIKey: UMICHMMDVJZKAV-MRXNPFEDSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK-1 expressed in Xenopus laevis oocytes assessed as inhibition of channel current at +40mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.49, ALogP 3.12, HBA 5, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(O)CC2)C3=O)cc1
InChIKey: GMVCGHNKICTUFJ-MDMXATFFSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 434.58, ALogP 3.62, HBA 5, HBD 2, PSA 82.69, QED 0.77
Compound (SMILES): CN1CC2(CC(n3cc(Nc4nc(NC5(C)CC5)c5c(=O)n(-c6cn(C)nn6)ccc5n4)cn3)C2)C1
InChIKey: IUDOKPJBZNRNCM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.57, ALogP 2.08, HBA 12, HBD 2, PSA 123.61, QED 0.42
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)CCN(C(C)C)C5=O)n3)nc2)CC1
InChIKey: LPGAZCZIRANIGC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 517.65, ALogP 4.35, HBA 7, HBD 1, PSA 77.49, QED 0.5
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) assessed as inhibition constant (Ki) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 sec for 60 mins by fluorescence based assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CNC(=O)CCCCCCC(=O)NC(=O)NCCCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KYHWWIVTHAKUBY-YFSOFUOOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 5 mins by HPLC based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1070.29
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: JSALRUWGXXLTSG-LGJNPRDNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.5, ALogP 1.99, HBA 7, HBD 3, PSA 176.3, QED 0.26
Compound (SMILES): O=C(O)C(=O)Nc1ncc(Br)s1
InChIKey: USFPNUKDRWXQAZ-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 = 109000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 251.06, ALogP 0.93, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: WLXCENLBBWQJML-MRUBZEKTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.49, ALogP 1.44, HBA 4, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(=O)n(C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc13)C2
InChIKey: WBMLTPYQIMMAFA-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.48, ALogP 3.88, HBA 8, HBD 1, PSA 89.07, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCOCCOCCOCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: ZYSXOYCLQZAWEN-OIVUAWODSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) measured after 90 mins by measuring fluorescence intensity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1094.8
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccs1
InChIKey: ZMXSBHQMBIJZCD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 4947 nM (pChEMBL 5.309999942779541)
Descriptors: MW 353.49, ALogP 3.6, HBA 4, HBD 2, PSA 60.05, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C#N)cc1C(F)(F)F
InChIKey: VZKICUPLFZECKX-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 679.14, ALogP 2.85, HBA 6, HBD 5, PSA 169.29, QED 0.18
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(C)c(-c3cccs3)cc2C)[C@H]1NC(C)=O
InChIKey: ZOAMEXPISFPNAS-BFLUCZKCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 19.75 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.66, ALogP 4.98, HBA 5, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)Nc5ncc([N+](=O)[O-])s5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: OSROBIJVCIDZOF-HFGGDGKSSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 593.79, ALogP 7.19, HBA 8, HBD 1, PSA 120.02, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1CO[C@H]2CC[C@@H](B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)N2C1=O
InChIKey: FXOXHBHJMDUAJR-WDUCEZRYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.26
Compound (SMILES): N#Cc1cccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)c1
InChIKey: AFZICJRRIMZCEE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.39, ALogP 3.06, HBA 7, HBD 1, PSA 93.41, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3cnc4[nH]ccc4c3)cc2OC)c1
InChIKey: OWFWIXZOWNBPBO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)C(=O)O
InChIKey: IMDHVUCQJMQPDI-FPTDNZKUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.58, ALogP 2.59, HBA 8, HBD 4, PSA 138.88, QED 0.29
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(Nc3nc(NCc4cccs4)c4ccccc4n3)c2)CC1
InChIKey: LJAKYXONRWOPSL-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.65, ALogP 3.98, HBA 8, HBD 2, PSA 90.46, QED 0.4
Compound (SMILES): Cc1ccccc1C1NC(=O)c2c(Cl)cccc2N1
InChIKey: ZDFFMEAQARQRHC-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=CN1[C@H](C(=O)Oc2ccccc2)Cc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1
InChIKey: BBMQQUZBDIHUQV-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.43, ALogP 2.78, HBA 7, HBD 4, PSA 127.53, QED 0.21
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5cccc(Cl)c5)C4)c23)CC1
InChIKey: VEHPOHXRIDOYAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.98, ALogP 3.35, HBA 6, HBD 2, PSA 103.45, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: AUZWTWRHTPWUIF-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 466.56, ALogP 4.23, HBA 6, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@](O)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIKey: JKBRFJJGVJAUKB-ONGGPIFUSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.65, ALogP 1.68, HBA 9, HBD 6, PSA 161.27, QED 0.24
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)CC2)cc1
InChIKey: CZGHJHFJDOKLEU-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 571.63, ALogP 4.36, HBA 6, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): Cc1cccc2c(Nc3ccnc(Nc4ccc(CC5CCNCC5)cc4)n3)cnnc12
InChIKey: UFQRQSWJIOMAPJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 425.54, ALogP 4.76, HBA 7, HBD 3, PSA 87.65, QED 0.41
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(Cl)cc3)CC2)s1
InChIKey: PGZPFMIVALUYRH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.92, ALogP 3.92, HBA 5, HBD 2, PSA 74.33, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cn(C)c2ccccc12)C(N)=O
InChIKey: OYJRNWFIRYVNPG-XYTNTKGWSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1631.01