lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]1C2
InChIKey: XWDNADYVTFQMOY-PKOBYXMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.47, ALogP 4.09, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C1C2
InChIKey: JYMNJIDLAQUBDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 302.42, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C1C2
InChIKey: GFYHFMVUVHAJDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2192 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.39, ALogP 2.92, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCN1CCC2c3cc(OC(=O)NC)ccc3CC21
InChIKey: HYIYBWCTLLQRLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 260.34, ALogP 2.14, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CCC)C1C2
InChIKey: CCLYHFAXRYLZDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.53, ALogP 4.87, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1
InChIKey: VWWLOQUVDINGGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.58, ALogP 5.36, HBA 6, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: SHAWTVDNEZSOSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 542.68, ALogP 7.03, HBA 6, HBD 1, PSA 81.01, QED 0.17
Compound (SMILES): CN(C)CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MKWXVXAJEIRGML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.61, ALogP 6.21, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): CN(C)CCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RHFKCHRCTNMGMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.66, ALogP 6.99, HBA 3, HBD 1, PSA 28.16, QED 0.34
Compound (SMILES): c1ccc2c(NCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: DAKMZCNUVKKBIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.56, ALogP 5.98, HBA 4, HBD 2, PSA 49.84, QED 0.42
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: HAAQFCDOAGMIPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 402.59, ALogP 6.37, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.[Cl-]
InChIKey: FBJZPNFYYXQFQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 638.88, ALogP 7, HBA 6, HBD 5, PSA 104.9, QED 0.04
Compound (SMILES): COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Cl-]
InChIKey: TVBLPXKAJQQOSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 605.85, ALogP 5.94, HBA 6, HBD 3, PSA 83.66, QED 0.06
Compound (SMILES): CCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: MPEJTVDXBYIUJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: DANSMPOIRWMPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 298.41, ALogP 2.2, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: CWAMDNKPRNQARP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.44, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CKAYCQXFILBHHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QSFJQYWMTFBTCD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HAACFJPQNWDJLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 284.38, ALogP 2.1, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: KYFGVGNLKHYTLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: VHQCXUVWFNWJBR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): CC(C)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: SOUHFBZAPCCBDY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.63, ALogP 5.82, HBA 5, HBD 1, PSA 61.08, QED 0.4
Compound (SMILES): CCCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: BKGLPAQWGRAOEM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.63, ALogP 5.97, HBA 5, HBD 1, PSA 61.08, QED 0.36
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C4CCCC4)c13)CNC2=O
InChIKey: AANHDPNKSQAGIM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.61, ALogP 5.89, HBA 5, HBD 1, PSA 61.08, QED 0.39
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(-c3ccccc3)cc12
InChIKey: BKTUBUVPPGLBKD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.42, ALogP 4.92, HBA 4, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3ccccc3)cc12
InChIKey: VEENBSCKZKHPIB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.44, ALogP 4.84, HBA 4, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): COc1ccccc1Cc1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIKey: WTZGRUBUIGZYJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 361.47, ALogP 4.85, HBA 5, HBD 1, PSA 61.03, QED 0.56
Compound (SMILES): COc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIKey: ZGNMLTMSLMGZKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.47, ALogP 4.85, HBA 5, HBD 1, PSA 61.03, QED 0.56
Compound (SMILES): COc1ccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1
InChIKey: WATJUDKMSCNCAN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 361.47, ALogP 4.85, HBA 5, HBD 1, PSA 61.03, QED 0.56
Compound (SMILES): NC[C@@H]1CCCc2cc(S(=O)(=O)Cc3ccccc3)ccc21
InChIKey: XCWIADZUHWFIDZ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.44, ALogP 3.04, HBA 3, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): NC[C@@H]1CCCc2cc(S(=O)(=O)C3CCCCC3)ccc21
InChIKey: WLLDDJARBGREOH-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.46, ALogP 3.17, HBA 3, HBD 1, PSA 60.16, QED 0.93
Compound (SMILES): NC[C@@H]1CCCc2cc(S(=O)(=O)c3cc[nH]c3)ccc21
InChIKey: LKMQZMYQTGQFSV-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 290.39, ALogP 2.23, HBA 3, HBD 2, PSA 75.95, QED 0.91
Compound (SMILES): CNC[C@@H]1CCCc2cc(S(=O)(=O)c3cc[nH]c3)ccc21
InChIKey: FATVWPGDOJVMQE-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 304.42, ALogP 2.49, HBA 3, HBD 2, PSA 61.96, QED 0.91
Compound (SMILES): Cn1ccc(S(=O)(=O)c2ccc3c(c2)CCC[C@H]3CN)c1
InChIKey: DTGCKRSTUGDUMV-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 304.42, ALogP 2.24, HBA 4, HBD 1, PSA 65.09, QED 0.95
Compound (SMILES): NC[C@@H]1CCCc2cc(S(=O)(=O)c3cn[nH]c3)ccc21
InChIKey: QUNVWLZIMPVCFO-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.38, ALogP 1.62, HBA 4, HBD 2, PSA 88.84, QED 0.9
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: WGILEDPBANVMMK-ZRNGKTOUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 355.8, ALogP 3.69, HBA 2, HBD 3, PSA 56.92, QED 0.58
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: WGILEDPBANVMMK-HOGDKLEQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.8, ALogP 3.69, HBA 2, HBD 3, PSA 56.92, QED 0.58
Compound (SMILES): CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4cc(F)c(C(F)(F)F)c(F)c4)cs3)c2C1=O
InChIKey: XLYRIZJMZGOPTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 channel
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.4, ALogP 4.51, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): CCC(=N\O)/C(C)=C/c1ccc(F)nc1
InChIKey: KZYMSANMAJGLBF-RCAAVWGTSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 208.24, ALogP 2.86, HBA 3, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): CCC(=N\O)/C(C)=C/c1cccs1
InChIKey: IBGTZIUMMBHLKD-ZDVGBALWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 195.29, ALogP 3.39, HBA 3, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): CCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DDVJOAOFJIEZRH-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 386.49, ALogP -1.04, HBA 9, HBD 6, PSA 143.89, QED 0.26
Compound (SMILES): CCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GJHJPNQJJDDGMK-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.52, ALogP -0.65, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: HDMAMPJZZMETIV-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 428.57, ALogP 0.13, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: SPFGFLKJRLUZKI-ZDVFKUJDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.47, ALogP -1.43, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): CCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: WNRYFPGBHSMMSQ-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.52, ALogP -0.65, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(CN)cc5)nc34)CC2)no1
InChIKey: BLVOITZPKDXRCK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 437.94, ALogP 3.36, HBA 7, HBD 2, PSA 100.1, QED 0.49
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(OCCO)cc5)nc34)CC2)no1
InChIKey: ALEYRQPFVFNLMN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.4, ALogP 3.38, HBA 8, HBD 2, PSA 103.54, QED 0.39
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(OCCO)cc5)nc34)CC2)no1
InChIKey: JRZOYDCGHBZCQE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.95, ALogP 3.27, HBA 8, HBD 2, PSA 103.54, QED 0.43
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCNCC5)nc34)CC2)no1
InChIKey: QLZJLTYIWWYIKO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.37, ALogP 1.75, HBA 8, HBD 2, PSA 89.35, QED 0.61
Compound (SMILES): COC(=O)c1ccc2c(c1)Oc1ccccc1N=C2
InChIKey: MGPPKIMZXZMZNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): COC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIKey: SDVPFOUQQWZGMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): CCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2
InChIKey: WRWJPMLGCZXXPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 293.37, ALogP 4.3, HBA 3, HBD 0, PSA 38.66, QED 0.53
Compound (SMILES): COC(=O)c1cccc2c1Cc1ccccc1C=N2
InChIKey: HOEAQVHRGYIZEL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): NC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIKey: VNIUHBPVROIPNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 0.07586 nM (pChEMBL 10.119999885559082)
Descriptors: MW 238.25, ALogP 2.64, HBA 3, HBD 1, PSA 64.68, QED 0.71
Compound (SMILES): NC(=O)c1cccc2c1Oc1ccccc1C=N2
InChIKey: PTHBOTMILXORGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 238.25, ALogP 2.64, HBA 3, HBD 1, PSA 64.68, QED 0.71
Compound (SMILES): COC(=O)c1cccc2c1Oc1ccccc1C=N2
InChIKey: LYPBMRVLCIAVEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): CCC(=N\O)/C(C)=C/c1ccc(OC)nc1
InChIKey: PXDWCZGBDFEEIA-DTCTWCMCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 220.27, ALogP 2.73, HBA 4, HBD 1, PSA 54.71, QED 0.48
Compound (SMILES): CCC(=N\O)/C(C)=C/c1ccsc1
InChIKey: CZLHDEMBLZTFGA-UMYLGFLZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 195.29, ALogP 3.39, HBA 3, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): CCC(=N\O)/C(C)=C/c1cccnc1
InChIKey: YRXHHMUCQVXQQZ-PTSVWTKZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 190.25, ALogP 2.73, HBA 3, HBD 1, PSA 45.48, QED 0.45
Compound (SMILES): CCC(=N\O)/C(C)=C/c1ccncc1
InChIKey: DMXZZBZXDMPWMC-VKTMSVCMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 190.25, ALogP 2.73, HBA 3, HBD 1, PSA 45.48, QED 0.45
Compound (SMILES): CCC(=N\O)/C(C)=C/c1ccc(C)nc1
InChIKey: TVWAWCGCLHTBJU-MLMLVFRPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.27, ALogP 3.03, HBA 3, HBD 1, PSA 45.48, QED 0.47
Compound (SMILES): CCC(=N\O)/C(C)=C/c1cnc2ccccc2c1
InChIKey: YWYZXTKXILWZEC-LDRANXPESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.31, ALogP 3.88, HBA 3, HBD 1, PSA 45.48, QED 0.5
Compound (SMILES): CCC(=N\O)/C(C)=C/c1cnccc1C
InChIKey: NPOACGRQDAGNON-ZZZNDOSKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.27, ALogP 3.03, HBA 3, HBD 1, PSA 45.48, QED 0.47
Compound (SMILES): CCC(=N\O)/C(C)=C/c1ccc(C(F)(F)F)nc1
InChIKey: MBALMLHWRGTQOO-FVKMJGKXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.24, ALogP 3.74, HBA 3, HBD 1, PSA 45.48, QED 0.51
Compound (SMILES): CCC(=N\O)/C(C)=C/c1cncc2ccccc12
InChIKey: XRLZTPIIZFEVLO-JDRYRXCOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.31, ALogP 3.88, HBA 3, HBD 1, PSA 45.48, QED 0.5
Compound (SMILES): CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: WESSLVVPBLSCJX-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.57, ALogP 0.13, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRJPTDKBAXVMJT-KUNQJQEJSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.44, ALogP -0.1, HBA 6, HBD 6, PSA 113.18, QED 0.31
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: FZTUPODAEPTYNG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.4, ALogP 2.09, HBA 8, HBD 1, PSA 80.56, QED 0.61
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: UUGWPYPNRZQDFO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.94, ALogP 1.98, HBA 8, HBD 1, PSA 80.56, QED 0.67
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(Cn6cccn6)CC5)nc34)CC2)no1
InChIKey: FUBLBHYYAXSWJZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.46, ALogP 2.32, HBA 10, HBD 1, PSA 98.38, QED 0.39
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(N5CCN(Cn6cccn6)CC5)nc34)CC2)no1
InChIKey: GROSWGMOLRNWTL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.01, ALogP 2.21, HBA 10, HBD 1, PSA 98.38, QED 0.43
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: NOXDIPWNQOTUAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.14, ALogP 5.56, HBA 2, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: MRIRDTYIRGDISF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 425.16, ALogP 5.57, HBA 3, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: DNTIPHKVCXUYRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 24 hrs by FLIPR tetra analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.14, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.22
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIKey: APLQHKFABMHWHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 474.03, ALogP 6.32, HBA 2, HBD 1, PSA 29.1, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIKey: XFAKQJSOOQVAHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at TRPA1 channel in rat DRG neurons assessed as increase in intracellular calcium influx
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.72, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): BrCc1ccccc1
InChIKey: AGEZXYOZHKGVCM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 171.04, ALogP 2.58, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CC(=O)CBr
InChIKey: VQFAIAKCILWQPZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 136.98, ALogP 0.97, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): CCOC(=O)CBr
InChIKey: PQJJJMRNHATNKG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 167, ALogP 0.94, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): N#CC(Br)c1ccccc1
InChIKey: XUHFBOUSHUEAQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 196.05, ALogP 2.65, HBA 1, HBD 0, PSA 23.79, QED 0.63
Compound (SMILES): Cl.N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
InChIKey: RFVUEADLXWIXOH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 801.14, ALogP 6.62, HBA 6, HBD 12, PSA 191.64, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN1CC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: AIDSGNQZPOZQSZ-PCXPZXRNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible Inhibition of LSD1
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 2280.67
Compound (SMILES): C#CCNCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GUGWDQDHQUKIPU-PQGNQBTRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 2292.68
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1214.65
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: CPMOSBBQHLDNNM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 541.48, ALogP 3.67, HBA 8, HBD 2, PSA 93.28, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(C#N)cnc3[nH]2)cc1
InChIKey: FBULQQBMGHQLTO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.59, ALogP 2.78, HBA 9, HBD 2, PSA 117.07, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(C4CC4)cnc3[nH]2)cc1
InChIKey: AXFARURNJIJQNK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.61, ALogP 3.73, HBA 8, HBD 2, PSA 99.27, QED 0.41
Compound (SMILES): O=C(CN1CCN(c2c(Br)cnc3[nH]cnc23)CC1)Nc1nccs1
InChIKey: KHNWPAGJZMTRNT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.31, ALogP 1.94, HBA 7, HBD 2, PSA 90.04, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O
InChIKey: GNWWFEVBHYESNK-XGGJEREUSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.48, ALogP 5.22, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O
InChIKey: LHFKHAVGGJJQFF-UEOYEZOQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 263.38, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(CO1)[C@@H]2CC/C=C(/C=O)CC=O
InChIKey: ZMYMOKYVEYEAEH-RQLXMFKESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.48, ALogP 4.49, HBA 3, HBD 0, PSA 46.67, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: OCAGWVPJUUSEHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.17, ALogP 5.87, HBA 2, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: FZHMGMAFTBBYMC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.51, ALogP 3.67, HBA 8, HBD 2, PSA 93.28, QED 0.36
Compound (SMILES): O=C(CN1CCN(c2c(Br)cnc3[nH]c(-c4ccccc4)nc23)CC1)Nc1nccs1
InChIKey: CVZQTKSFZPNWGS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.41, ALogP 3.6, HBA 7, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YITXETAYOLIYOM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 483.99, ALogP 3.5, HBA 8, HBD 2, PSA 99.27, QED 0.43
Compound (SMILES): O=C(CN1CCN(c2c(Cl)cnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc23)CC1)Nc1nccs1
InChIKey: GJCRGNNUWDUYFF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 553.09, ALogP 3.33, HBA 9, HBD 2, PSA 102.51, QED 0.36
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H](CC/C=C(/C=O)CC=O)[C@@H](C=O)CC[C@@H]12
InChIKey: AVTQSDUNQOANPK-MCJWARNPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.48, ALogP 4.54, HBA 3, HBD 0, PSA 51.21, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: JHIAAOWEBWPFOE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 401.31, ALogP 2.86, HBA 5, HBD 2, PSA 60.08, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5ccccc5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: ATFCZBWLRVVWDU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 490.01, ALogP 4.11, HBA 6, HBD 2, PSA 80.39, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5cccnc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: TTWPXJKGYHYGKG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 535.45, ALogP 3.61, HBA 7, HBD 2, PSA 93.28, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5cccc(Cl)c5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: BQAVMICMINLKRC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 524.46, ALogP 4.76, HBA 6, HBD 2, PSA 80.39, QED 0.38
Compound (SMILES): CCCCCc1cc(O)c2c(c1C(=O)O)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: VITZNDKHSIWPSR-HZPDHXFCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.48, ALogP 5.43, HBA 3, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): C/C=C/C=O
InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 70.09, ALogP 0.76, HBA 1, HBD 0, PSA 17.07, QED 0.33
Compound (SMILES): CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12
InChIKey: HTOJZPHWNDZOPQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.51, ALogP 5.62, HBA 6, HBD 1, PSA 94.83, QED 0.3
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(C(=O)Nc5ccccc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: BBGHGXDFMUZCHT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 520.44, ALogP 4.81, HBA 5, HBD 2, PSA 80.39, QED 0.4
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(S(=O)(=O)c5ccccc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: LLNXIEBQULOTRS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 541.48, ALogP 3.96, HBA 6, HBD 1, PSA 85.43, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(c5ccccc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: YRFSJKATAFOKCA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 477.41, ALogP 4.78, HBA 5, HBD 1, PSA 51.29, QED 0.46
Compound (SMILES): CC(C)CN1CCN(c2c(Br)cnc3[nH]c(-c4ccc(N(C)C)cc4)nc23)CC1
InChIKey: KPJFDHNWODSGIS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.42, ALogP 4.23, HBA 5, HBD 1, PSA 51.29, QED 0.62
Compound (SMILES): Cc1ccc(N=C=O)cc1N=C=O
InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 174.16, ALogP 1.93, HBA 4, HBD 0, PSA 58.86, QED 0.51
Compound (SMILES): CCCCCC(=O)/C=C/C=O
InChIKey: SEPPVOUBHWNCAW-FNORWQNLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 154.21, ALogP 1.89, HBA 2, HBD 0, PSA 34.14, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: BGKHCLZFGPIKKU-LDDQNKHRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.47, ALogP 4.28, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: PCONEFYGCDFYOM-UFBWGLHSSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1351.54
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: QZWXANNPNSXHMO-RYYDISJRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1294.49
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: JDETYDIWHLTWSR-BJMIAJMISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1207.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BKHVBKFFOKJNGM-PLNXYSOQSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1252.45