lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cccn(Cc2ccccc2Br)c1=O)C(=O)O
InChIKey: CKLLJVYVMOEBBZ-HNNXBMFYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of 125I-C3a from recombinant human C3aR expressed in HEK293 cell membranes after 3 hrs by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.32, ALogP 1.11, HBA 5, HBD 5, PSA 150.3, QED 0.21
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC4(CCOCC4)C3)c2n1
InChIKey: JFSVDNNSGLCJII-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.58, ALogP 3.89, HBA 10, HBD 1, PSA 103.11, QED 0.43
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: BUPUBPJRPHJCCJ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.63, HBA 3, HBD 1, PSA 48.57, QED 0.8
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: PATZESAYVOMUCF-KDXMTYKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 731.85, ALogP 4.69, HBA 11, HBD 3, PSA 180.6, QED 0.07
Compound (SMILES): CC(C)c1ccc(-c2nc3cc(C(=O)N4CCC5(CC4)CC(=O)N(c4ccc(C(F)(F)F)cc4)C5)ccc3[nH]2)cc1
InChIKey: OTVNKCNXVOXUHN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 560.62, ALogP 7.03, HBA 3, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2nc(-c3ccc(O)cc3)nc(Cl)c2-c2ccccc2)cc1
InChIKey: MKTLOOIDQRNDOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.02, ALogP 6.63, HBA 6, HBD 2, PSA 70.51, QED 0.24
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCC3)cc1OC2(C)C
InChIKey: PFENGVPTWIBJFR-KAXZHSCCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 398.55, ALogP 4.84, HBA 5, HBD 1, PSA 54.29, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIKey: QHDOKQAIOOGUEU-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 3.05, HBA 3, HBD 1, PSA 44.81, QED 0.95
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(C#N)nc3n2)cc1CO
InChIKey: YORDELGQXBGIHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 377.4, ALogP 1.9, HBA 8, HBD 1, PSA 104.39, QED 0.74
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(OCCC(C)(C)C(=O)O)c(F)c3)c2)C1
InChIKey: CMMXJIRBHFKHRS-HDJSIYSDSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 5039 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.43, ALogP 5.35, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCOCCOCCOCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: UCSADJSYXSUUQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 929.11, ALogP 4.03, HBA 18, HBD 1, PSA 175.14, QED 0.05
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCCOCCOCCOCCOCCOCCOCC(=O)Nc3nc4ccc(Oc5ccc(F)c(NC(=O)Cc6cccc(C(F)(F)F)c6)c5)c(C#N)c4s3)sc12
InChIKey: HPUDUEDEQOIGLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF kinase domain (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1335.27
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: ZMXBIIQMSGOIRZ-RDGATRHJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): c1ccc(Nc2nnc(CCCN3CCCCC3)o2)cc1
InChIKey: QOADFJPSTCPRNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 286.38, ALogP 3.23, HBA 5, HBD 1, PSA 54.19, QED 0.88
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccc(O)cc1)C4=O
InChIKey: KMXZXQVKIXSFHS-GQYLSGJXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.41, ALogP 3.54, HBA 8, HBD 3, PSA 130.36, QED 0.47
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(C)c(OCCCC(=O)O)c(C)c3)c2)C1
InChIKey: MIWHWLDDCINLRR-QAQDUYKDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.45, ALogP 5.05, HBA 4, HBD 1, PSA 64.99, QED 0.58
Compound (SMILES): C=CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: LHKLLQWBZWIKSR-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.52, ALogP 4.04, HBA 6, HBD 2, PSA 106.78, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MRAKJIOIJWMPOJ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.92, HBA 3, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccccc2)cc1
InChIKey: ZLPLTSNTIYEDAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 41340 nM (pChEMBL 4.380000114440918)
Descriptors: MW 574.59, ALogP 6.15, HBA 9, HBD 1, PSA 113.02, QED 0.2
Compound (SMILES): CCn1nc(Cl)c2cc(Nc3n[nH]c4cccnc34)ccc21
InChIKey: DBVSZCQITXKFJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 312.76, ALogP 3.72, HBA 5, HBD 2, PSA 71.42, QED 0.6
Compound (SMILES): CCc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCCC1
InChIKey: XLIRRJABCDCGFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.94, ALogP 5.28, HBA 4, HBD 0, PSA 25.36, QED 0.62
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)N(C)CC(=O)O
InChIKey: SFJFICHAWNJZRR-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.29, ALogP 4.52, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(CN1CCCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MOCDOOVAEFUUPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.49, ALogP 4.92, HBA 7, HBD 0, PSA 70.39, QED 0.35
Compound (SMILES): NCNC(=O)c1ccc(Cl)cc1
InChIKey: PAKAWVPQJLPUDB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 184.63, ALogP 0.99, HBA 2, HBD 2, PSA 55.12, QED 0.67
Compound (SMILES): Fc1ccccc1C[n+]1ccc(Cn2c3ccccc3c3ccccc32)cc1.[Cl-]
InChIKey: YGWKTRUNEFRMTB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.45, ALogP 5.32, HBA 1, HBD 0, PSA 8.81, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2o1
InChIKey: QYFKHSBPTFFSMF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 410.58, ALogP 6.98, HBA 4, HBD 1, PSA 55.13, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1C
InChIKey: CPOKZNMWEWFGGX-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 341.43, ALogP 3.2, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1cccc([C@H](NC(=O)c2ccc3cccnc3c2)c2ncccc2C(F)(F)F)c1
InChIKey: NYPSHWNPJKZMIX-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.42, ALogP 5.48, HBA 3, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: APLABOCEGYBQFY-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 492.67, ALogP 4.42, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@H]2Nc1ncnc2c(Nc3ccc(C#N)cc3F)ncnc12
InChIKey: OLMMHFYSHYNVPW-BXWFABGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 490.54, ALogP 4.37, HBA 9, HBD 2, PSA 128.95, QED 0.55
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C(C)(C)C)nc3n2)c1
InChIKey: VUWOZURKZJVAEV-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.53, ALogP 3.57, HBA 6, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): CSc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: XGNXYCZBBNAIIL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 285.37, ALogP 4.02, HBA 5, HBD 0, PSA 42.16, QED 0.68
Compound (SMILES): C=Cc1oc2c(OCC)cccc2c(=O)c1CN(C)/C=C/C(=O)OC
InChIKey: RIEQTADZEIUAEQ-ZHACJKMWSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.38, ALogP 2.95, HBA 6, HBD 0, PSA 68.98, QED 0.57
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: MRGWBRMLKXZGKM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.98, ALogP 6.79, HBA 3, HBD 1, PSA 55.12, QED 0.34
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: VCQKNMBLFVEFKD-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 Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 521.51, ALogP 4, HBA 10, HBD 1, PSA 122.97, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C
InChIKey: CBPZTKGQKULJMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.5, ALogP 4.75, HBA 3, HBD 4, PSA 108.21, QED 0.35
Compound (SMILES): COc1ccc(C2=C(Cl)C(=O)c3ccc(-c4ccc(C)cc4)cc32)cc1
InChIKey: DXSWUJXOZNEYKE-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Binding affinity to recombinant human AlkBH3 incubated for 2 mins by isothermal titration calorimetric method
Measurement: Kd = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 360.84, ALogP 5.87, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JSGHPVRIWISALN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 564.52, ALogP 6.2, HBA 6, HBD 1, PSA 79.18, QED 0.31
Compound (SMILES): CN(C)CC(=O)N1CCCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: WFKRUDCOPDSTRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 582.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.46, ALogP 0.53, HBA 9, HBD 1, PSA 110.99, QED 0.7
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(N3CCNCC3)cccc12)C1CC1
InChIKey: BTVBGFYNKWIOQI-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.95, ALogP 4.79, HBA 6, HBD 3, PSA 65.11, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: LSJUSWHNQHVIDS-XZFHDYRFSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2339.85
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1
InChIKey: HUFUBRUPIWODCX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 311.38, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CCC1
InChIKey: NMBLXFZCTYLCMV-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.89, ALogP 6.16, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): O=C(N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1c(C3CC3)nnc1C(F)(F)F)C2)c1ccsc1)C1CCC(F)(F)CC1
InChIKey: BBOCMDNUKXGYBS-LRSLUSHPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 571.66, ALogP 6.48, HBA 6, HBD 1, PSA 63.05, QED 0.37
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(O)c(N)c(F)c2)CC1
InChIKey: CEOHWZGIBBWNFW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.47, ALogP 4.18, HBA 5, HBD 3, PSA 91.48, QED 0.36
Compound (SMILES): N#Cc1ccc2c(c1)nc(CCc1ccc(-c3cnc(N)nc3)cc1)n2Cc1ccccc1Cl
InChIKey: OPGRUAXMDAIPLI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.96, ALogP 5.43, HBA 6, HBD 1, PSA 93.41, QED 0.36
Compound (SMILES): CC(=O)C1=NN(c2cc(C)ccc2F)C[C@]1(CCCN(C)C)c1ccccc1
InChIKey: FTEPMVFWUZEGMB-HSZRJFAPSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition EG5 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.5, ALogP 4.18, HBA 4, HBD 0, PSA 35.91, QED 0.72
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1
InChIKey: ODENSRVZLGFMCT-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 313.79, ALogP 4.19, HBA 1, HBD 3, PSA 56.92, QED 0.66
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1-c1ccccc1
InChIKey: BLVIEXGEPUFBBP-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 355.44, ALogP 5.2, HBA 1, HBD 3, PSA 56.92, QED 0.45
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: WFZGNCZPMNZWQB-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from recombinant human SERT expressed in CHO cells after 60 mins by scintillation counting method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIKey: ZKILPRZDEJXKRJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.45, ALogP 7.45, HBA 8, HBD 1, PSA 103.79, QED 0.18
Compound (SMILES): Cc1sc(-c2ccncc2)nc1OCCN1CCCC1
InChIKey: QGFMMGHVNCPDOJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 289.4, ALogP 2.99, HBA 5, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C
InChIKey: XBLYJSPSBOQSGI-FYEYUANWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1165.5
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)C1=NO[C@@H]2OCCC[C@H]12)C(C)C
InChIKey: YPKPUXCHCUCZMD-QCSAUSCTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 659.85, ALogP 0.49, HBA 10, HBD 5, PSA 201.59, QED 0.15
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCc2ccccc2)cc1
InChIKey: KFRFRBOUEAQOSH-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.41, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: LXUJXOIOIUORBA-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.48, ALogP 1.06, HBA 9, HBD 3, PSA 138.8, QED 0.48
Compound (SMILES): O=S(=O)(Nc1c(CC2CCCCC2)ccc2ncccc12)c1ccc(Br)cc1
InChIKey: CUHWXUMDISNXMD-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.41, ALogP 5.92, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCC[Se]CCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: HOESDJAEFGLIDW-RDQNCKLBSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.67
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(C3=CCN(C)CC3)cccc12)C1CC1
InChIKey: TWZWTEWFVPZONU-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.98, ALogP 6.1, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): NC(=O)c1cccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)c1
InChIKey: OWLUUJDNWDXCHM-AQYVVDRMSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.55, ALogP 5.06, HBA 5, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PFPRLWWLQWBYRL-SCOAYWHSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of LPS-induced iNOS in human BV2 cells after 4 hrs by DAF-FMDA dye-based fluorescence assay
Measurement: IC50 = 29230 nM (pChEMBL 4.53000020980835)
Descriptors: MW 311.34, ALogP 2.22, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3F)c2)cs1
InChIKey: DUOUNUFJLXSZFE-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1s (unknown origin) using Cbz-Gly-Arg-S-Bzl as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 5 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.65, ALogP 5.62, HBA 7, HBD 3, PSA 108.93, QED 0.17
Compound (SMILES): Clc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIKey: OFKLUJDWQGDFGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human H3 receptor
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.97, ALogP 4.59, HBA 5, HBD 0, PSA 37.19, QED 0.59
Compound (SMILES): Nc1ccccc1SCc1nc2ccccc2c(=O)[nH]1
InChIKey: ULSSKQZDYJCAFJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 283.36, ALogP 2.8, HBA 4, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(C(N)=O)nc3n2)cc1CO
InChIKey: AUEZWXLCYWYYPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.42, ALogP 1.13, HBA 8, HBD 2, PSA 123.69, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccn1
InChIKey: SLZSEDNJSHGVKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 232.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 373.39, ALogP 1.15, HBA 8, HBD 1, PSA 130.06, QED 0.66
Compound (SMILES): Cc1ccc2[nH]ccc2c1N1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: RBQKSHWFLVPAES-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.83, HBA 2, HBD 2, PSA 51.37, QED 0.75
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc(-c3ccc(O)cc3)nc(Cl)c2-c2ccccc2)cc1
InChIKey: NHSIBXDEZAXULW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full length human ER-alpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 460.97, ALogP 5.85, HBA 6, HBD 2, PSA 70.51, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C
InChIKey: BDAIRLBHLMQFGW-NOCWAKEYSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1180.51
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: FFSGPPYSYVXBKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 803.05, ALogP 6.68, HBA 11, HBD 3, PSA 147.39, QED 0.06
Compound (SMILES): COCCn1cc(-c2nn(CC3CCCN(C(=O)CN(C)C)C3)c3ncnc(N)c23)cn1
InChIKey: NZCFYAKPVVLNSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 787.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.54, ALogP 0.72, HBA 10, HBD 1, PSA 120.22, QED 0.54
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: MPBPGDFQIAFBHK-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 345.41, ALogP 3.39, HBA 3, HBD 2, PSA 75.16, QED 0.75
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCCCOc4ccccc4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: QFKKPGNSPFXZMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 610.72, ALogP 6.21, HBA 9, HBD 5, PSA 159.08, QED 0.05
Compound (SMILES): N#Cc1nc(Nc2cccc(OC(F)(F)F)c2)nc(NC2CCNCC2)n1
InChIKey: DOCKONDCDYZCFE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.35, ALogP 2.55, HBA 8, HBD 3, PSA 107.78, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2CC(=O)O)cc1
InChIKey: LJKYLKQFEULMQF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 311.38, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cc1cc(OCCCO[N+](=O)[O-])cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: QGGXOJTUNLXKHL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium levels measured for 90 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.49, ALogP 5.13, HBA 7, HBD 1, PSA 117.36, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)cn1
InChIKey: QETXCVVDKIZVFR-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.54, ALogP 2.99, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): Cn1nc(C(=O)NC2CC(F)C2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: OSEHHMJFQPVLAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.4, ALogP 2.82, HBA 6, HBD 3, PSA 100.52, QED 0.51
Compound (SMILES): Clc1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1
InChIKey: YKWQRUJCEKYDCL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.8, ALogP 3.5, HBA 5, HBD 1, PSA 54.19, QED 0.92
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCSCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: CHDQMTNNTJZIGS-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.78, ALogP 8.18, HBA 4, HBD 2, PSA 58.56, QED 0.13
Compound (SMILES): CC(C)CCOc1ccc(-c2nc(-c3ccncc3)cn2O)cc1C#N
InChIKey: KONRHLIZUOXAKG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 348.41, ALogP 4.15, HBA 6, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1cc2ccccc2o1
InChIKey: KCWOVMFCZZWOFX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 741.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.46, ALogP 4.39, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): C=CC(=O)N1C2CC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2
InChIKey: IPMRHYAYTHZDNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.5, ALogP 3.74, HBA 6, HBD 1, PSA 97.99, QED 0.54
Compound (SMILES): CC(C)COc1ccc(-c2nc(-c3cccnc3)cn2O)cc1C#N
InChIKey: CRMXEYDLBFPTFW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 334.38, ALogP 3.76, HBA 6, HBD 1, PSA 83.96, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: JKCIXMFRPFCAET-UCVHAVGFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at full length recombinant human ERbeta expressed in baculovirus expression system assessed as inhibition of estradiol-induced Euphorium-labelled QAQQKSLLQQLLTE peptide recruitment after 1.5 hrs by time-resolved fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1128.48
Compound (SMILES): N#Cc1nc(Nc2cccc(OC(F)(F)F)c2)nc(N2CCOCC2)n1
InChIKey: ZMSBHJFNUGWVEG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.3, ALogP 2.22, HBA 8, HBD 1, PSA 96.19, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccco3)n2)cc1
InChIKey: QMOMHNKVOFAWIU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.37, ALogP 5.55, HBA 3, HBD 0, PSA 49.82, QED 0.5
Compound (SMILES): Cc1sc(-c2cnccn2)nc1OC(=O)N1CCN(C)CC1
InChIKey: UZSFKOXOUKALGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 1.65, HBA 7, HBD 0, PSA 71.45, QED 0.84
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N3CCC=N3)cc2)c2ccccc21
InChIKey: GJESZOSTILOBLJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 356.45, ALogP 2.53, HBA 5, HBD 0, PSA 56.22, QED 0.85
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CC5(COC5)C4)nc4c3ccn4C)cc2)n1
InChIKey: ZKZTUHIYKGGHNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.54, ALogP 3.47, HBA 6, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]n1
InChIKey: NLUXMQVEMDAZTJ-HYBUGGRVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.62, ALogP 4.65, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): Cc1sc(-c2ccccc2)nc1OC(=O)N1CCC(N2CCCCC2)CC1
InChIKey: QBUQJHNDJDPKGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 385.53, ALogP 4.57, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LNQZDENLMNRNTR-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.74, ALogP 4.99, HBA 7, HBD 0, PSA 69.64, QED 0.35
Compound (SMILES): C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccc(N(C)C)cc2)c(=O)c1=O
InChIKey: COTJKJPRKORRNQ-GFCCVEGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 374.44, ALogP 1.96, HBA 7, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): O=C(CCl)Nc1cc(C(=O)Nc2cccnc2Cl)cc(C(F)(F)F)c1
InChIKey: UWUQAMSJLAOKON-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of SAH probe binding to NNMT (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.16, ALogP 4.18, HBA 3, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C)nc3n2)cc1CO
InChIKey: UGJRAKREIVRFDR-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 380.45, ALogP 2.73, HBA 7, HBD 1, PSA 80.6, QED 0.75
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccccc1
InChIKey: DCLMKFHJICSFCU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.39, ALogP 4.6, HBA 4, HBD 0, PSA 47.78, QED 0.47
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: MACMFWNWIXCSLN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 356.45, ALogP 2.95, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O
InChIKey: HVGRZDASOHMCSK-HZJYTTRNSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.56, ALogP 7.44, HBA 1, HBD 1, PSA 37.3, QED 0.21
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: BMZAIOBPROVOCB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.37, ALogP 4.23, HBA 2, HBD 2, PSA 66.4, QED 0.73