lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(C#N)ccc1-c1cccc2ncnn12
InChIKey: RILFPVFBOKMOLN-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.29, ALogP 2.23, HBA 5, HBD 1, PSA 83.08, QED 0.78
Compound (SMILES): OC(c1cccnc1-c1cccc(Cl)c1)C(c1cccnc1)c1ncco1
InChIKey: BTUHPYQUBCHKPN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.83, ALogP 4.65, HBA 5, HBD 1, PSA 72.04, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: GJVWJKZFYRYESJ-JAXLGGSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.5, ALogP 2.87, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C#N)c1)c1ccc(C(=O)O)cc1
InChIKey: QEJPFCHVBBYBQL-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.84, ALogP 4.59, HBA 5, HBD 2, PSA 112.31, QED 0.6
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccccc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: KNBMOQSAHMMLCJ-MIRVZWSXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.44, ALogP 3.61, HBA 4, HBD 3, PSA 95.33, QED 0.63
Compound (SMILES): N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1
InChIKey: QNPZOGDLOBRPCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.45, ALogP 2.64, HBA 7, HBD 1, PSA 104.8, QED 0.6
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)C2CC2(F)F)CC4)cc1
InChIKey: PRDXEDQLSDAYKR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: IMAP TR-FRET assay: The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1b enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/mL Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nL compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 471.49, ALogP 2.7, HBA 8, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): C[C@@H](C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: SIEGUXPULLLZLM-FIWMEKHVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 540.68, ALogP 3.97, HBA 6, HBD 2, PSA 127, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(CNCc2ccc3cccc(Cl)c3n2)cc1)NO
InChIKey: VBXSWDLTIRIPFI-DHZHZOJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.84, ALogP 3.7, HBA 4, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: AMZDKONUEXYGGP-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 735.3, ALogP 5.19, HBA 5, HBD 5, PSA 148.74, QED 0.15
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: IGMFZMWEIHCRKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.32, ALogP 3.63, HBA 6, HBD 3, PSA 96.01, QED 0.55
Compound (SMILES): COc1ccccc1/C=C/CN(C)Cc1ccc2c(c1)CCO2.Cl
InChIKey: YCCRIPULWQHGRL-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.41, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CC(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2=O.[Br-]
InChIKey: JNQWZIGZXZZYKQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.5, ALogP 4.14, HBA 3, HBD 0, PSA 47.25, QED 0.46
Compound (SMILES): Cc1ccc2oc(=S)n(Cc3cccc(O)c3)c2c1
InChIKey: HIOZAEZQWIYDEI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured after 360 secs
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 271.34, ALogP 4.03, HBA 4, HBD 1, PSA 38.3, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3N(C)C)nc2c1
InChIKey: XGPVMONDYJQSER-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 3.37, HBA 5, HBD 2, PSA 70.25, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn([C@@H](C)c5ccccc5)c4c3c2)ccn1
InChIKey: IJELDUSMVKXTCW-INIZCTEOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 365.44, ALogP 4.96, HBA 5, HBD 0, PSA 56.49, QED 0.45
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCCBr)cc1OC2(C)C
InChIKey: URNGVGLWOZXZEM-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.46, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DBJGVYJTQHCOAH-BAIHPJFXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1667
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: YCZQDKIUGZGCAN-JDVKSECFSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 430.72, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C)c3)ncc2[N+](=O)[O-])c1
InChIKey: WEOSNZZPTRHAKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 559.61, ALogP 5.41, HBA 9, HBD 4, PSA 168.25, QED 0.11
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCC(C)CC3)C2=S)CN1
InChIKey: VXFUTSSNPDEHHM-SDAFTYILSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 468.76, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.33
Compound (SMILES): Cc1nnc2c(C(=O)Nc3ccc(F)cn3)cc(Oc3cncc(F)c3)cn12
InChIKey: WBWHBHWEZVQLRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.33, ALogP 3.15, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): COc1cccc(-c2csc3nc(C(=O)NCc4cccc(OCCOc5nc[nH]n5)c4)[nH]c(=O)c23)c1
InChIKey: UIAVJVYRIHXLAO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 518.56, ALogP 3.17, HBA 9, HBD 3, PSA 144.11, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCCO5)oc3=S)CC2)cc1
InChIKey: RMZXAWVIVBVZHI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 455.5, ALogP 3.33, HBA 10, HBD 0, PSA 99.04, QED 0.33
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)c(Cl)c2sccc21
InChIKey: GCGBSUZLNQNREE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.78, ALogP 4.15, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(C#N)ccnc21
InChIKey: UAVOZSIHGYSYEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.4, ALogP 2.52, HBA 5, HBD 1, PSA 56.88, QED 0.79
Compound (SMILES): Cc1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIKey: LSMOJVXUVGVNPC-XUZZJYLKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.02, ALogP 5.4, HBA 7, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COC(=O)[C@H](CCCC(=O)NO)NC(=O)CCCCC(=O)Nc1ccccc1
InChIKey: AOXVKYVXUYROPE-HNNXBMFYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.44, ALogP 1.52, HBA 6, HBD 4, PSA 133.83, QED 0.18
Compound (SMILES): CC[C@@H]1c2c(C(=O)O)ncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: CBNBACZYZVMFBW-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 574.69, ALogP 4.15, HBA 10, HBD 3, PSA 137.74, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: OEKGPRKVGMSCTI-NUHJPDEHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 351.32, ALogP 0.15, HBA 6, HBD 4, PSA 154.99, QED 0.51
Compound (SMILES): CC(C)=CCN(Cc1ccc2c(c1)OCO2)c1nc(C#N)ncc1F
InChIKey: CDAFWNWCNAZEIH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 340.36, ALogP 3.19, HBA 6, HBD 0, PSA 71.27, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(N(C)C)cc1)n2CCN1CCOCC1
InChIKey: HWSVSBNPYWADIN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 473.62, ALogP 4.49, HBA 7, HBD 0, PSA 59.56, QED 0.38
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCCc1cc(Cl)ccc1O2
InChIKey: OXEPSQPFKZWCSV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.02, ALogP 5.36, HBA 6, HBD 1, PSA 86.63, QED 0.52
Compound (SMILES): Cc1cccc(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIKey: MZPMKPQTDZJFBQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 3.26, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): Nc1ccc(O)c(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1
InChIKey: XLYCLHQCGYVQCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 307.31, ALogP 2.49, HBA 6, HBD 3, PSA 113.85, QED 0.4
Compound (SMILES): Nc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIKey: IOIZWUCZEASXMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.36, ALogP 5.42, HBA 6, HBD 2, PSA 81.13, QED 0.34
Compound (SMILES): CCCn1c(Nc2cccc(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: DZFKYXYHPJNBLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.42, ALogP 4.07, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: WKRADRDLWGKBQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(CS)NCCCCCNc1c(Cl)cc(Cl)c2cccnc12
InChIKey: PXGHHURYNZAHQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 372.32, ALogP 4.17, HBA 4, HBD 3, PSA 54.02, QED 0.48
Compound (SMILES): C#CCOc1cccc(Oc2ccc(-c3ccc(OC)c(C(=O)O)c3)cc2NC(=O)Nc2ccc(C)cc2)c1C
InChIKey: GUDBZLCDGSSODQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.58, ALogP 7.13, HBA 5, HBD 3, PSA 106.12, QED 0.2
Compound (SMILES): O=C(CNC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)NCCCCCNC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: JFUXBFJFNYSRGR-JLPGSUDCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 688.75, ALogP 3.81, HBA 12, HBD 5, PSA 210.49, QED 0.04
Compound (SMILES): CC(C)n1nc(-c2cc(-c3cccs3)on2)c(C(N)=O)c1N
InChIKey: OWIFLGHJXLNMTM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET V804M mutant using peptide substrate KKKVSRSGLYRSPS MPENLNRPR in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 317.37, ALogP 2.53, HBA 7, HBD 2, PSA 112.96, QED 0.77
Compound (SMILES): NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: YAJUREDVHDQEOI-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.48, ALogP 2.33, HBA 6, HBD 2, PSA 119.97, QED 0.41
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCOCC3)n2)c1C
InChIKey: TUVDQEGJPBWCTO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 466.57, ALogP 3.29, HBA 9, HBD 3, PSA 120.95, QED 0.48
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(CNC(=O)c4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: RDMHVXDIUPIFCJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 423.46, ALogP 1.27, HBA 7, HBD 4, PSA 145.52, QED 0.37
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: LQNINFNYLGFALM-YRXUAFNMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 2552.11
Compound (SMILES): Cc1ccc2c(c1)-c1occ(C)c1C(=O)C2=O
InChIKey: ZCLRRSIMQWVFJC-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 226.23, ALogP 2.94, HBA 3, HBD 0, PSA 47.28, QED 0.65
Compound (SMILES): COc1cccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)c1
InChIKey: PKNRLZAVRGSPNB-MOSHPQCFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 394.47, ALogP 3.07, HBA 6, HBD 1, PSA 62.24, QED 0.8
Compound (SMILES): CN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1(C)COC1
InChIKey: LWHDRLMMISVIJK-LJHODMEESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.95, ALogP 3.33, HBA 7, HBD 2, PSA 109.2, QED 0.71
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c(Cc2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)CCc3ccc(O)cc3)c2O)c1O
InChIKey: BCYHGCDWRCNATG-FGAKQHOJSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 722.7, ALogP 2.03, HBA 15, HBD 11, PSA 275.13, QED 0.09
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: UDWBULBGXNGNHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.49, ALogP 1.4, HBA 5, HBD 2, PSA 95.74, QED 0.81
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CCCN(C)C)c2)c1
InChIKey: QAFLXFWRGFNYKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.44, ALogP 3.39, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1.Cl
InChIKey: DOZMROHHEVLPEI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 478.55, ALogP 3, HBA 7, HBD 3, PSA 117.71, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4cc(C(C)C)no4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: HKWVCVJQQSQYHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.56, ALogP 3.73, HBA 8, HBD 1, PSA 122.86, QED 0.47
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIKey: VAGOWNHJZMISSC-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by double reciprocal plot method
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 333.39, ALogP 1.24, HBA 4, HBD 3, PSA 110.52, QED 0.44
Compound (SMILES): CCCc1ccc2c(/C=C3\Oc4c(ccc(OC)c4CN4CCNCC4)C3=O)c[nH]c2n1
InChIKey: WQILYSIYVNIZMY-XKZIYDEJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 432.52, ALogP 3.55, HBA 6, HBD 2, PSA 79.48, QED 0.58
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3cccnc3)c2c1
InChIKey: QMGWZQSPLHNVGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 386.48, ALogP 4.26, HBA 5, HBD 3, PSA 74.76, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](O)c3c(C)cccc32)cc1
InChIKey: OAILZIXLSBGBEW-QHCPKHFHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c(C)cc2=O)cc1
InChIKey: LQJSJOSKOKHKKF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18.25 nM (pChEMBL 7.739999771118164)
Descriptors: MW 485.48, ALogP 4.61, HBA 7, HBD 2, PSA 111.13, QED 0.36
Compound (SMILES): CC(c1cc2cc(-c3ccc(F)cc3)cnc2cc1F)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: PEQGHOBVSNOGDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 468.47, ALogP 4.72, HBA 8, HBD 0, PSA 87.2, QED 0.37
Compound (SMILES): COc1cc2nc(N(C)C3CCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: YBQHFHPOKHPBRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 399.54, ALogP 3.53, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): COC(=O)c1ccc(O)c(-c2cccc(-c3cc(Nc4cccc(OC)c4)c4c(n3)CCNC4=O)c2)c1
InChIKey: GDLQUSDYOPWASC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 495.54, ALogP 4.95, HBA 7, HBD 3, PSA 109.78, QED 0.32
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3)cc(OCC)c1
InChIKey: KPPPKOKUHPVZIC-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 475.61, ALogP 4.33, HBA 8, HBD 3, PSA 92.29, QED 0.27
Compound (SMILES): O=C1C(O)=C(C(c2ccccc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
InChIKey: QQYUEVGUKGZPGT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha expressed in baculovirus infected insect cells assessed as reduction in enzyme-meditaed supercoiled pRYG DNA substrate relaxation in presence of buffer containing DTT after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.41, ALogP 4.52, HBA 6, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: LGQLNWQEQFHRAS-QAMFFSONSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1942.39
Compound (SMILES): COC1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CC/C=C(\C)C=O)C(=O)O1
InChIKey: MOFNDUJXTNIVEF-BGPOSVGRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after 15 mins by colorimetric method
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 386.44, ALogP 4.03, HBA 6, HBD 2, PSA 93.06, QED 0.22
Compound (SMILES): O=S1(=O)CCC(N2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: NAVUZJJGIJZYKP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 465.5, ALogP 2.95, HBA 6, HBD 1, PSA 82.19, QED 0.64
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)no3)C2)n1
InChIKey: AIMGRWXXXWVBGW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.46, ALogP 3.53, HBA 6, HBD 0, PSA 77.05, QED 0.69
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc(O)c5)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: KUTQFPSYTQSXBJ-CVDCTZTESA-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 preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.66, ALogP 3.81, HBA 10, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): CCN(CC)c1nc(Nc2ccc3[nH]ncc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: AAXATTIXEDXYSO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.36, ALogP 4.21, HBA 7, HBD 2, PSA 91.85, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: OYWVJUQFSCWSNR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 491.63, ALogP 5.44, HBA 5, HBD 3, PSA 100.43, QED 0.22
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(S(=O)(=O)NCC(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: BDQQUJJPVUSJGA-MJGOQNOKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.56, ALogP 3.13, HBA 5, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1
InChIKey: OEDGERSSZUMLBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 482.98, ALogP 2.71, HBA 9, HBD 3, PSA 143.04, QED 0.44
Compound (SMILES): CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccc(OC)cc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: BROUCBFZUJWIFX-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 781.29, ALogP 7.56, HBA 9, HBD 2, PSA 158.87, QED 0.08
Compound (SMILES): CCOc1ccccc1C(=O)N1C[C@H](Oc2nccc(C#N)c2C)CC[C@H]1C
InChIKey: JPIWUEFZXNEMEU-CRAIPNDOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.46, ALogP 3.73, HBA 5, HBD 0, PSA 75.45, QED 0.79
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3c(Cl)cccc3Cl)c3ccccc23)CC1
InChIKey: ZQJWTVCKKXZVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 438.38, ALogP 3.93, HBA 5, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: FLISBXSFDOEMCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 300.74, ALogP 4.33, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCCS(=O)(=O)N1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5
InChIKey: KRELBKNKKUYLQW-OKDLIUTPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 556.68, ALogP 3.11, HBA 7, HBD 1, PSA 109.52, QED 0.5
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(C)c2c(=O)[nH]1
InChIKey: KQFZAKPODLTYKO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 448.41, ALogP 2.11, HBA 8, HBD 3, PSA 121.33, QED 0.44
Compound (SMILES): c1cncc(-c2ccnc3[nH]ccc23)c1
InChIKey: VTDLIXTUIXEFID-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CC)c1=O
InChIKey: VBQOMSKGKLSHFB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 529.52, ALogP 3.25, HBA 8, HBD 1, PSA 110.81, QED 0.4
Compound (SMILES): O=S(=O)(O)/C=C/c1cc(Br)ccc1O
InChIKey: UHSWOANMCMMEKU-ONEGZZNKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 279.11, ALogP 2.01, HBA 3, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): c1nc(N[C@H]2CC[C@@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: DJVYXMINSBMUHH-CALCHBBNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.51, ALogP 2.91, HBA 6, HBD 2, PSA 75.3, QED 0.84
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OCCCCCCN2CCCCC2)c(OC)c1
InChIKey: WYHMIVYQSACMED-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.54, ALogP 4.7, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(Cl)cc(-c3ccc(F)cc3)c2)nc(N)n1
InChIKey: KCGSUEQUOXFNIO-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 328.78, ALogP 4.57, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): Cl.NC(N)=N/C(N)=N/C1CCCCCC1
InChIKey: IRPLHGFJTKLHSQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.29, ALogP 0.3, HBA 1, HBD 3, PSA 102.78, QED 0.32
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4ccc(C#N)cc4)ccc3c(N)c2c1
InChIKey: CXSXABUPOJWVIA-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 382.42, ALogP 4.49, HBA 5, HBD 2, PSA 101.03, QED 0.51
Compound (SMILES): O=C(CCCCCCCc1cc(-c2cccnc2)on1)Nc1ccccc1-c1ccccc1
InChIKey: SMXMYCZZXGBLHE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacterial expression system using nicotinamide as substrate after 1 hr by fluorescence based NMNAT-3 enzyme coupled assay
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.56, ALogP 6.93, HBA 4, HBD 1, PSA 68.02, QED 0.26
Compound (SMILES): CN(C)C(=O)c1cc(C2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: HDSASXVSDXJONP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.52, ALogP 3.95, HBA 6, HBD 0, PSA 66.23, QED 0.56
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: WPVJHWMAIWTPQH-WZHKBMRHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.43, ALogP 3.29, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: OUZJAEBUIMKQNH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12)C1CC1
InChIKey: MDKVGSRQTBVUQT-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: GIWGSFPWVKVEMB-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 18683 nM (pChEMBL 4.730000019073486)
Descriptors: MW 246.36, ALogP 1.88, HBA 2, HBD 2, PSA 52.01, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nnc(/N=C/c2ccccc2/C=N/c2nnc(S(N)(=O)=O)s2)s1
InChIKey: YKKCWQVAUDAAOH-IAGONARPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.53, ALogP 0.19, HBA 12, HBD 2, PSA 196.6, QED 0.49
Compound (SMILES): COc1cccc(/C=C/c2ccc3nc(N)nc(N)c3n2)c1
InChIKey: FIYRKZFHEQQJLI-AATRIKPKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 293.33, ALogP 2.37, HBA 6, HBD 2, PSA 99.94, QED 0.77