lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ULXGLXJTBZYSRE-GOSISDBHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.97, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2O)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: GSWUIYHGTPVQDP-FNHKZSGOSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 590.62, ALogP 3.61, HBA 7, HBD 5, PSA 181.77, QED 0.14
Compound (SMILES): Cc1nc(N(C)c2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: HCDMSNJPLKSFOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.62, ALogP 4.57, HBA 9, HBD 1, PSA 73.31, QED 0.44
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FPLYXYDSEPGNHS-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.42, ALogP 1.83, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: FPZRDMOHTYQATK-WUXKFAKNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 803.36, ALogP 1.28, HBA 7, HBD 8, PSA 244.94, QED 0.08
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3c(cnn3C)c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: XMLVFEZOONZFRD-GGAORHGYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in LTA-stimulated IL6 production pretreated for 30 mins followed by LTA stimulation after 5 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.51, ALogP 2.58, HBA 8, HBD 5, PSA 124.33, QED 0.28
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2ccc(F)cc21)NCc1ccccn1
InChIKey: QUJGUPYPJDWQSM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 359.4, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cc1cccc2[nH]cc(Cc3c[nH]c4cccc(C)c34)c12
InChIKey: ZMLDLAMPOYRLHT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 4.86, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2ccccc2)nn(Cc2ccc(F)cc2)c1=O
InChIKey: IELGNPZONZEVBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.47, ALogP 4.16, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)cc2O)n1
InChIKey: OMLKKVIITVTOOX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.4, ALogP 4.07, HBA 6, HBD 2, PSA 88.24, QED 0.57
Compound (SMILES): COc1ccccc1C1c2ccc3cccnc3c2Oc2nc3c(c(N)c21)CCCC3
InChIKey: NTXYPVKZEBUMKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.49, ALogP 5.39, HBA 5, HBD 1, PSA 70.26, QED 0.42
Compound (SMILES): CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: GQPABTQFSACTGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.38, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C3CC3)cc2)n1
InChIKey: YKTYTOSJOTWOCE-PBHICJAKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 351.41, ALogP 2.7, HBA 6, HBD 2, PSA 105.96, QED 0.86
Compound (SMILES): CCCc1cc(OC)c(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)cn1
InChIKey: BUBZHBNYZWWDEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.55, ALogP 4.36, HBA 5, HBD 1, PSA 71.89, QED 0.63
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: UJIPVRLTXLGCIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.99, ALogP 5.16, HBA 4, HBD 1, PSA 109.71, QED 0.34
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: UFORSOOAXZIENX-FMIVXFBMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.47, ALogP 2.46, HBA 6, HBD 2, PSA 91.64, QED 0.38
Compound (SMILES): CCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: RNWXGTCHQYEZGU-DDWIOCJRSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human N-terminal 6His-tagged cytoplasmic LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 241.48
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@@H]3CN([C@@H]4CCc5cccc(F)c54)C[C@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-SKBVVQJISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1)C1=C(COC1=O)N2
InChIKey: SLWPFZUDYLJXOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.77, ALogP 1.58, HBA 6, HBD 2, PSA 93.19, QED 0.79
Compound (SMILES): COc1ccc(/C(=N/[C@H](C)Cc2cnc[nH]2)c2ccccc2)c(O)c1
InChIKey: DTSKKOAXZKYXSY-RABPHWAWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in CHO cell membranes co-expressing Galphai2 by GTPgamma[35S] binding assay
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.41, ALogP 3.59, HBA 4, HBD 2, PSA 70.5, QED 0.68
Compound (SMILES): CCC(=O)Nc1cccc(-c2cc3c(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)ccnc3[nH]2)c1
InChIKey: PAUYTHXFBQZUPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 501.57, ALogP 7.44, HBA 3, HBD 3, PSA 86.46, QED 0.22
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCN(c3ncccn3)CC2)cc1O
InChIKey: PWIWQGGYKQXZOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 398.51, ALogP 3.15, HBA 7, HBD 1, PSA 78.79, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: GCJWPRRNLSHTRY-VURDRKPISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 492.44, ALogP 3.88, HBA 9, HBD 6, PSA 177.89, QED 0.13
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc34)c2cc1OC
InChIKey: CKEJPGSKHUMMNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotin as substrate incubated for 1 hrs in the presence of ATP by HTRF assay
Measurement: IC50 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 534.49, ALogP 7.26, HBA 6, HBD 2, PSA 94.6, QED 0.24
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccc(C(F)(F)F)c4)cc23)n1
InChIKey: XTBUCBOROGHGGY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 355.32, ALogP 4.29, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(Br)c1)CCCC3
InChIKey: PVQMHOFRGQMXAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 505.41, ALogP 5.8, HBA 5, HBD 1, PSA 74.44, QED 0.45
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: BSCIANYCCSTXPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447.96, ALogP 4.42, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)nc2OC(C)C)ccc1N
InChIKey: CLABHIBFONXFKY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.61, ALogP 5.23, HBA 8, HBD 4, PSA 162.1, QED 0.23
Compound (SMILES): CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: DPEOQNFPYNQYGD-LLHRVUEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.55, ALogP 6.38, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: AHTJRHHYOWHGMT-RFJFUGTDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 616.54, ALogP 5.82, HBA 5, HBD 3, PSA 104.37, QED 0.34
Compound (SMILES): C[C@@H](O)[C@H](NC1CCOc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: FBTCSLXGHQSGNN-IJMIUMFMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.55, ALogP 1.59, HBA 7, HBD 4, PSA 103.29, QED 0.29
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC
InChIKey: XZUISZGMTWOTGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.65, ALogP 6.59, HBA 6, HBD 1, PSA 59, QED 0.18
Compound (SMILES): NP(=O)(Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: YKWQMQSCCFKVSX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 519.17, ALogP 5.36, HBA 5, HBD 2, PSA 93.37, QED 0.29
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: BBCFRTHODCIVDP-XOBRGWDASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37C, and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes. at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, EC80 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.51, ALogP 3.55, HBA 6, HBD 1, PSA 105.15, QED 0.5
Compound (SMILES): CN(C)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(O)c(O)c1
InChIKey: DNPDUKHQRBNFTP-XNTDXEJSSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 424.48, ALogP 3.25, HBA 7, HBD 3, PSA 90.62, QED 0.42
Compound (SMILES): COC1=CC(=O)C(OC)=C(CCCCCCCCCCO)C1=O
InChIKey: HYUNWRZIQXGQMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 324.42, ALogP 3.07, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: GDZULWKNFKCRJP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 443.93, ALogP 4.61, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(-c4nn[nH]n4)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: FPTLNNGTWYOQHY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 570.62, ALogP 6.07, HBA 9, HBD 1, PSA 90.74, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn4c5c(cccc35)CCC4)nc(OC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DJUNMXYGPMWHBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 555.68, ALogP 4.93, HBA 9, HBD 2, PSA 96.78, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: JSKYMIIYLFUZTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 5.56, HBA 3, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)cc(F)c2)C3)c1
InChIKey: SMXDRKQLFYMCDC-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 564.59, ALogP 4.9, HBA 6, HBD 0, PSA 85.16, QED 0.32
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCNCC3)c2n1
InChIKey: YUGYQVSNIPXJJV-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 BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.08, ALogP 2.97, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): O=C(O)c1ccc(Cl)cc1OC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: KWGKFNZWGVXPEO-JTSKRJEESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production preincubated for 30 mins followed by LPS addition measured after 20 to 24 hrs by LC-MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.97, ALogP 5.64, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)NCC#N)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: WSEGXYMWZZQTJG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 467.65, ALogP 5.5, HBA 5, HBD 2, PSA 87.28, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
InChIKey: CEABYCITKOLZEE-ZRDIBKRKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using biotinylated substrate after 1 hr by UV/Vis spectrophotometric analysis
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 541.58, ALogP 3.13, HBA 6, HBD 3, PSA 118.63, QED 0.19
Compound (SMILES): CCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
InChIKey: OYWLGYKGTRBDIU-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 444.58, ALogP 4.68, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): CCN(CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: QLPBNYSYPACXOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14380 nM (pChEMBL 4.840000152587891)
Descriptors: MW 574.67, ALogP 5.28, HBA 8, HBD 1, PSA 99.47, QED 0.19
Compound (SMILES): O=C(CC1(c2ccncc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: IYKTWYLIBGEIKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3092 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.44, ALogP 1.34, HBA 4, HBD 2, PSA 73.66, QED 0.87
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YBFIUNYMSHETCF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 418.45, ALogP 5.44, HBA 4, HBD 3, PSA 113.37, QED 0.35
Compound (SMILES): Cc1nc(C)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=NO)nc1C
InChIKey: QZGVQWZHOUQPHG-GCBPPVMSSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.51, ALogP 3.36, HBA 7, HBD 1, PSA 87.39, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CCBVEPMIHPMOLM-HXVBAQSJSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition after 30 mins in presence of [14C]-IPP by liquid scintillation counting analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.24
Compound (SMILES): CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
InChIKey: KUIUFOLGSATLQM-IRXDYDNUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST fused recombinant JAK3 (781 to 1124 amino acids) (unknown origin) expressed in insect cells using ATP and peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.63, ALogP 3.6, HBA 9, HBD 3, PSA 116.23, QED 0.31
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)c(C)c4)nc32)C1
InChIKey: VXMSGATWEXTLLW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 630.73, ALogP 4.3, HBA 8, HBD 1, PSA 114.45, QED 0.41
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCCCC3)[nH]c(=O)c2s1
InChIKey: UNZYUUBXLXNSDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.67, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]nc(OC4CCCC4)c3c2)c1F)c1cccc(Cl)c1
InChIKey: NAWXZADRFFCXNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.97, ALogP 5.41, HBA 5, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(N2CCOCC2)CC1
InChIKey: WAENQWJAFDFLRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.47, ALogP 0.91, HBA 11, HBD 1, PSA 125.69, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: HNXGYPNVQSZZHT-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.85, ALogP 3.65, HBA 9, HBD 3, PSA 151.19, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2cc(C)c(=O)n(C)c2cc1N1CCCC1
InChIKey: COGXRBWRVXDPDM-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.47, ALogP 3.71, HBA 5, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1
InChIKey: HVNCCCDHMTYUJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 477.9, ALogP 3.15, HBA 7, HBD 1, PSA 104.8, QED 0.58
Compound (SMILES): COc1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1OC
InChIKey: NHZYKXLISRSSLC-QUCCMNQESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.48, ALogP 3.68, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): N#Cc1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: GPCGEVOFWHXVPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 240.04, ALogP 2.97, HBA 3, HBD 0, PSA 54, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1
InChIKey: KXUNYNZTSOIXMY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/CyclinT1 by enzymatic radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 569.64, ALogP 5.49, HBA 7, HBD 3, PSA 121.25, QED 0.24
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BDMKXSRCHXJZER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.44, ALogP 1.93, HBA 4, HBD 2, PSA 101.62, QED 0.87
Compound (SMILES): CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: XUEJZYKHBJYFNX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to human CYP1A1 assessed as inhibition of conversion of 7-ethoicyresorufin into fluorescent resorufin by measuring inhibition constant preincubated for 5 mins followed by NADH addition measured every minute for 15 mins by EROD assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.54, ALogP 3.52, HBA 7, HBD 0, PSA 94.61, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccccc4)cc3c21
InChIKey: GHMZRWNZWHUOID-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 4985 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.42, ALogP 5.39, HBA 4, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccc[nH]3)nc3sc(C)c(C)c23)C1=O
InChIKey: KIQCNJFYDOCHKD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) D835Y mutant expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.41, ALogP 2.95, HBA 6, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1
InChIKey: YGAOAUYIMVCMRQ-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 483.31, ALogP 3.07, HBA 6, HBD 2, PSA 112.7, QED 0.63
Compound (SMILES): CC[C@H](C(=O)C[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: GPONKGGQPMFNDI-AMPBYXCMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of GAL4 fused human LXR beta expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.7, ALogP 7.2, HBA 2, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCc4ccco4)cc3)c12
InChIKey: CDENOGRHYWLPCN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3503 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.38, ALogP 3.85, HBA 4, HBD 3, PSA 95.84, QED 0.52
Compound (SMILES): CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: QLDSKZZPAMCGOO-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at human TDAG8 expressed in human HeLa cells assessed as inhibition of IBMX-induced cAMP accumulation preincubated for 10 mins followed by IBMX addition measured after 15 mins by using batch column chromatography
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.63, ALogP 3.78, HBA 6, HBD 0, PSA 59.29, QED 0.63
Compound (SMILES): COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(N)(=O)=O
InChIKey: KCBDKKDZHHOWIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 1.26, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCCC1
InChIKey: XKVZTXMZBWFWRQ-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 587.7, ALogP 4.85, HBA 10, HBD 2, PSA 124.23, QED 0.4
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1cnccn1
InChIKey: ALNDBSOOMRQDCM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: RSMYFSPOTCDHHJ-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Halo-tagged histone H3.3 from NanoLuc-tagged full length BRD4 (unknown origin) expressed in HCT116 cells after 18 hrs by NanoBRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.59, ALogP 2.06, HBA 9, HBD 0, PSA 88.33, QED 0.51
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: CMDVDFOFZHNSAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 366.46, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): O=C(NC[C@H]1OC[C@H](O)[C@@H]1O)c1ccccc1Cl
InChIKey: FZJOUDQCARVBDO-AXFHLTTASA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.7, ALogP 0.19, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCOCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: KPHQVVGDSUOKRN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.55, ALogP 4.7, HBA 6, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CC2CCOCC2)c2ccccc12
InChIKey: OLQHWJLPOCQLQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.54, ALogP 4.77, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): CCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: HTEXKUKUMOZCFK-IDSXKDCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of ob/ob mouse plasma DPP4
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 606.64, ALogP 2.38, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): COCCNC(=O)c1cccc(Oc2cc(CN)ccn2)c1.Cl
InChIKey: SGFRMAJUABLCJY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(C)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JQNVYTSRHCHZTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 539.64, ALogP 4.03, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): COc1cccc(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIKey: YKKODSWYEFMFMI-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.36, ALogP 2.96, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZHKFKCKCRKGVNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.64, ALogP 5.36, HBA 5, HBD 3, PSA 91.32, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LMFGSQQNPNWSKV-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 455.54, ALogP 3.07, HBA 6, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(=O)NC)n[nH]c2c1
InChIKey: JEFYVQHLUYYMLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 295.34, ALogP 2.86, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CNc1nc(N)nc2[nH]cc(C#N)c12
InChIKey: HAPBUHBPFMBCFR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 188.19, ALogP 0.45, HBA 5, HBD 3, PSA 103.41, QED 0.6
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccsc3)cc12
InChIKey: HJZADWAESABHBK-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 969.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.55, ALogP 5.81, HBA 5, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RVUPEWVGGKZLBK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human full length N-terminal GST-tagged MNK2 expressed in baculovirus expression system
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.81, ALogP 6.6, HBA 4, HBD 3, PSA 61.87, QED 0.28
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3c(C)cccc32)cc1
InChIKey: OAILZIXLSBGBEW-HSZRJFAPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I] phenylacetyl-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 from human recombinant vasopressin V1a receptor expressed in HEK293 after 2 hrs by liquid scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)ccc3C)cc12
InChIKey: KCWQOCLBLVNNLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 519.58, ALogP 6.39, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIKey: XSYJUVKQRPLTAU-BKMGADMVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.62, ALogP 0.57, HBA 8, HBD 5, PSA 154.42, QED 0.23
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccc(F)cc2)CO1
InChIKey: ZWUDTBNXYUAERB-RISCZKNCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 343.36, ALogP 2.52, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(Cc3ccccc3)n2)C1
InChIKey: AMNQIKVPQLYCPR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 407.31, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](/C(C)=N/O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: YJOCZVZYORIYKP-XINVUCMASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.74, ALogP 6.93, HBA 5, HBD 2, PSA 96.19, QED 0.18
Compound (SMILES): CN1C(=O)C[C@@H]2CN([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@@H]21
InChIKey: MLNKSPKBBXWPSG-XCJLJZCSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.6, ALogP 3.13, HBA 6, HBD 2, PSA 86.38, QED 0.74
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
InChIKey: FRGRAJGEPOUXNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.88, ALogP 3.62, HBA 6, HBD 1, PSA 96.83, QED 0.6
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)[se]2)cc1
InChIKey: NMKMBYNNYYQURQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 288.21