lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: JRDUVAUQGLWQSV-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.37, ALogP 4.38, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: NVOQWFABHCSZFK-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.52, ALogP 4.01, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1
InChIKey: WXOOMOIYDWURQC-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.56, ALogP 4.47, HBA 8, HBD 2, PSA 110, QED 0.35
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O
InChIKey: NIDRZGBFOJIVAJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.51, ALogP 4.68, HBA 5, HBD 3, PSA 103.7, QED 0.3
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: MFEOAVQPFYZKIH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 440.55, ALogP 4.74, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1C
InChIKey: OSWBIEMETBPYGH-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 440.55, ALogP 4.54, HBA 6, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)OCO3)o1
InChIKey: WGEYBHFHUSJOKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6X-His tagged human BRAF V600E mutant (433 to 726) by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.33, ALogP 1.59, HBA 6, HBD 2, PSA 89.8, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(Br)cc1O)c1cc(-c2ccccc2)[nH]n1
InChIKey: LNCHGKKHSSOPPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.33, ALogP 5.78, HBA 3, HBD 3, PSA 81.25, QED 0.35
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: RNBZJLOFSRJJMQ-RUPCYPOASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.23
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: ILECMSXDFSLYHA-XOXLXNDPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 786.03, ALogP 5.23, HBA 6, HBD 2, PSA 113.5, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: IJNXKYHLJGQJLF-DNVLKPTDSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1770.87
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGWXMTLTVNTJRQ-TWDGWKGJSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1742.86
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: LWJHHQBNRXPOSK-WKOCVYPNSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1800.9
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: VIAPQMZJEUHROW-UEVKLATDSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1727.84
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: NWHUQVGFBHSVQI-QZOQGKDQSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1607.69
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: PWOZESGVHWTYRZ-AHZQEQTHSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1679.75
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)C2(C1)C(c1ccccc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: IKSKRQXHVURXBT-XAYXJRQQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 565.67, ALogP 5.63, HBA 4, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)C2(C1)C(c1ccccc1C)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: GZHWOWUNUOKQRR-QUPMIFSKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 593.73, ALogP 6.25, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)C2(C1)C(c1ccccc1OC)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: ZEHIRYNFPGYZQO-HPNDGRJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 625.73, ALogP 5.65, HBA 6, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)C2(C1)C(c1ccccc1Cl)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: JQSUUSZHKMMGBH-LKUDQCMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 634.56, ALogP 6.94, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)C2(C1)C(c1ccccc1F)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: WKRARQQHTGIAMB-LKUDQCMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 601.65, ALogP 5.91, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)C2(C1)C(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: DDTRRIBPIFQHCW-NLRVBDNBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 15150 nM (pChEMBL 4.820000171661377)
Descriptors: MW 655.67, ALogP 5.45, HBA 8, HBD 2, PSA 164.79, QED 0.16
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)C2(C1)C(c1ccc(Cl)cc1Cl)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: ANQOWMBQGIMWKJ-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 703.45, ALogP 8.24, HBA 4, HBD 2, PSA 78.51, QED 0.21
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)C2(C1)C(c1ccc(C)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: MSMAJQJDHZWCFA-JBASAIQMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 14580 nM (pChEMBL 4.840000152587891)
Descriptors: MW 593.73, ALogP 6.25, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: DXSGFFLMHZSWHH-LHLOQNFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 634.56, ALogP 6.94, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)C2(C1)C(c1ccc(F)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: FPZCWCYCRZUEPX-LHLOQNFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 601.65, ALogP 5.91, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)C2(C1)C(c1cccc3ccccc13)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: KTHVQFJATFNEQU-MHTZHOPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 665.79, ALogP 7.94, HBA 4, HBD 2, PSA 78.51, QED 0.19
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)C2(C1)C(c1ccccc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: UGWIFDJHTAMVLO-SMTCOIIISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 20780 nM (pChEMBL 4.679999828338623)
Descriptors: MW 801.95, ALogP 7.64, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)C2CC(c3ccccc3)NC23C(=O)Nc2ccccc23)CC2(C1=O)C(c1ccccc1C)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: AYADTTYOFUSCDL-DMFHDPHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 830, ALogP 8.26, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)C2CC(c3ccccc3)NC23C(=O)Nc2ccccc23)CC2(C1=O)C(c1ccccc1OC)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: MCNQVYIDZMVRIJ-ZONNCAFXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 862, ALogP 7.66, HBA 8, HBD 4, PSA 138.1, QED 0.12
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)C2(C1)C(c1ccccc1Cl)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: STPXXOQSUOETSH-DNGXXSEMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 870.84, ALogP 8.95, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)C2(C1)C(c1ccccc1F)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: AZVZGCOKTVXECR-DNGXXSEMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 837.93, ALogP 7.92, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)C2(C1)C(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: RHRYTRGQUDIGNO-KVQDIILNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 891.94, ALogP 7.46, HBA 10, HBD 4, PSA 205.92, QED 0.07
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)C2(C1)C(c1ccc(Cl)cc1Cl)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: PJKINVIECVJFHX-AWSUPERCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 939.73, ALogP 10.26, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)C3CC(c4ccccc4)NC34C(=O)Nc3ccccc34)CC3(C2=O)C(c2ccc(C)cc2)C(c2ccccc2)NC32C(=O)Nc3ccccc32)cc1
InChIKey: ZLBOAMOMRMHKAC-YWIBTEMISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 20190 nM (pChEMBL 4.699999809265137)
Descriptors: MW 830, ALogP 8.26, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: HJVFNWKBWKSMHE-ROMHNNFLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 870.84, ALogP 8.95, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)C2(C1)C(c1ccc(F)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: AYFLZIUKYLFHRJ-ROMHNNFLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 21850 nM (pChEMBL 4.659999847412109)
Descriptors: MW 837.93, ALogP 7.92, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)C2(C1)C(c1cccc3ccccc13)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: JYQQDFZGMIWZQV-JBXJJHIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 902.07, ALogP 9.95, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1F)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IVTRAXDWFJKHBQ-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.4, ALogP 6.02, HBA 1, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BFZPBFBGBXUHJU-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 440.42, ALogP 5.58, HBA 2, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): N#Cc1ccccc1NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KUVCVJKESKLYAQ-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.42, ALogP 5.76, HBA 2, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1
InChIKey: JVMVEQNAOBKHGV-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.42, ALogP 5.76, HBA 2, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JMAPYRQQGGOOPM-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.42, ALogP 5.76, HBA 2, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: RREDPSSHBWAHDN-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.4, ALogP 5.28, HBA 2, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: OQFRFDAPIXJIKN-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.4, ALogP 5.28, HBA 2, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KYBFEYCXOMJKFZ-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.4, ALogP 5.28, HBA 2, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JISPWJVBLUILMZ-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.42, ALogP 5.16, HBA 1, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC(C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: ADWVGSJVDLIDEK-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.39, ALogP 4.77, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: OGMWZDQYXGKSBP-YVEFUNNKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.37, ALogP 5.31, HBA 1, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: OGMWZDQYXGKSBP-SJKOYZFVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.37, ALogP 5.31, HBA 1, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(NC(c1ccccc1)C(F)(F)F)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: WVQDQASCINKZNW-ZMFCMNQTSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 478.44, ALogP 6.67, HBA 1, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1C(=O)Nc1ccc(F)cc1
InChIKey: BJPSYGAFXLPUEU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.43, ALogP 6.2, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CC(F)(F)c2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: UIHWUXUEBNUTFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 450.38, ALogP 6.57, HBA 1, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ncccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: RORQRTUPQNMYOQ-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.39, ALogP 5.42, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cnccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: JWIJQYXDPMEFKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.39, ALogP 5.42, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ccncc2C1c1ccc(C(F)(F)F)cc1
InChIKey: HWFXDMOBQPNQNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 415.39, ALogP 5.42, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: PDHSWFCNOPFHAS-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.39, ALogP 5.42, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cncnc2C1c1ccc(C(F)(F)F)cc1
InChIKey: HBSIDFVCWOXNNO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.38, ALogP 4.81, HBA 3, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2nccnc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JDUBVWRDXFALAF-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.38, ALogP 4.81, HBA 3, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: GFCKYRRYSOERHO-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.39, ALogP 4.68, HBA 3, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCc3cccnc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PJWAFJPMMZFFDP-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.41, ALogP 5.15, HBA 3, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: DDBWYSSPWMXBIY-MEDUHNTESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.35, ALogP 4.71, HBA 2, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)nc1)C(F)(F)F
InChIKey: LNASUHVWTPAEAO-MEDUHNTESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.35, ALogP 4.71, HBA 2, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F
InChIKey: DUXMKWWZEUJFIF-APPDUMDISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.36, ALogP 5.45, HBA 1, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F
InChIKey: BFQHDZVFGYDEMD-MGPLVRAMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.34, ALogP 4.85, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CC(=O)c1cc(C)c(O)c(Cc2c(O)cc(-c3ccc(O)c(O)c3)oc2=O)c1O
InChIKey: DMQKBLQAFZIXPZ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis Protein Tyrosine Phosphatase B
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.37, ALogP 2.94, HBA 8, HBD 5, PSA 148.43, QED 0.33
Compound (SMILES): CC(=O)c1cc(C)c(O)c(CC2=C(C)C(=O)C(O)=C(C)C2=O)c1O
InChIKey: AUXPTCQGDZVDQE-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis Protein Tyrosine Phosphatase B
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 330.34, ALogP 2.45, HBA 6, HBD 3, PSA 111.9, QED 0.58
Compound (SMILES): COc1cc2oc(=O)ccc2c(OC)c1C[C@H](OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1)C(C)(C)O
InChIKey: CUNNJWDUTDVNSE-ASGIRPLNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 16650 nM (pChEMBL 4.78000020980835)
Descriptors: MW 644.63, ALogP 1.32, HBA 14, HBD 6, PSA 222.65, QED 0.08
Compound (SMILES): COc1cc(O)c(/C=C/C(=O)O[C@@H](Cc2c(OC)cc3oc(=O)ccc3c2OC)C(C)(C)O)c(OC)c1CC=C(C)C
InChIKey: KDIPEMZSOZWDHL-OTQLOIIPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 582.65, ALogP 4.98, HBA 10, HBD 2, PSA 133.89, QED 0.13
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1/C=C/[C@H]1C[C@@H](C=C(C)C)c2c(c3ccccc3n(C)c2=O)O1
InChIKey: MBVIZLALYQOVGW-ONNQBUSKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.56, ALogP 5.58, HBA 7, HBD 0, PSA 79.9, QED 0.26
Compound (SMILES): COc1cc2c(c3oc(=O)ccc13)CCC(C)(C)O2
InChIKey: FFEMDYNYWWCISJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 260.29, ALogP 2.91, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1cc2ccc(=O)oc2c2c1OC(C)(C)CC2
InChIKey: BZMZEWWDSNLUOM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.29, ALogP 2.91, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC1(C)C=Cc2c(c(O)cc3ccc(=O)oc23)O1
InChIKey: OYPWMLRFDXSKJG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C
InChIKey: KRQHZFHWEAJPNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 3.32, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): COc1cc2oc(=O)ccc2c(OC)c1CCC(C)C
InChIKey: CKUPAJFPLMPMSM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.33, ALogP 3.4, HBA 4, HBD 0, PSA 48.67, QED 0.79
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1CC=C(C)C
InChIKey: CPXPWRXPEOMRNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 274.32, ALogP 3.32, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1CCC(C)C
InChIKey: APANCZNGWGZFCL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 276.33, ALogP 3.4, HBA 4, HBD 0, PSA 48.67, QED 0.79
Compound (SMILES): COC1=CC(=O)c2cc(C)cc(-c3c(OC)cc(OC)c4ccc(=O)oc34)c2C1=O
InChIKey: SQTLGMZYHSFVGI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 406.39, ALogP 3.69, HBA 7, HBD 0, PSA 92.04, QED 0.61
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2ccc(O)cc2)c1
InChIKey: TUWUBWLFGQNINR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 55420 nM (pChEMBL 4.260000228881836)
Descriptors: MW 263.3, ALogP 3.41, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2ccc(O)c(F)c2)c1
InChIKey: POTFKZXULMLODU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 281.29, ALogP 3.55, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1ccc(C(=O)c2ccn(-c3ccc(O)c(F)c3)c2)cc1
InChIKey: NBMQZSMZSLIZOO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 311.31, ALogP 3.56, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): COc1cccc(C(=O)c2ccn(-c3ccc(O)c(F)c3)c2)c1
InChIKey: PGMKFDQBEICKFA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 311.31, ALogP 3.56, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)c1ccn(-c2ccc(O)c(F)c2)c1
InChIKey: HXFAFEBPRNIRRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 41670 nM (pChEMBL 4.380000114440918)
Descriptors: MW 365.28, ALogP 4.45, HBA 4, HBD 1, PSA 51.46, QED 0.55
Compound (SMILES): O=C(c1ccn(-c2ccc(O)c(F)c2)c1)c1ccc(Br)cc1F
InChIKey: BLPVXHXQPWXBHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 24840 nM (pChEMBL 4.610000133514404)
Descriptors: MW 378.17, ALogP 4.45, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1cc(C(=O)C(F)(F)F)n(-c2ccc(O)c(F)c2)c1
InChIKey: OTOKYNSJRCLFTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 377.29, ALogP 4.3, HBA 4, HBD 1, PSA 59.3, QED 0.54
Compound (SMILES): O=C(c1ccccc1)c1cc(C(=O)C(F)F)n(-c2ccc(O)c(F)c2)c1
InChIKey: UVEABFPADXQPTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 359.3, ALogP 4, HBA 4, HBD 1, PSA 59.3, QED 0.7
Compound (SMILES): O=C(c1ccn(-c2ccc(O)c(F)c2)c1)C(F)(F)F
InChIKey: UXGOBTWLFNRLCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 73770 nM (pChEMBL 4.130000114440918)
Descriptors: MW 273.18, ALogP 3.07, HBA 3, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): O=C(c1ccn(-c2ccc(O)c(F)c2)c1)C(F)F
InChIKey: LNNULKVTZHKXCA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 using D, L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 60760 nM (pChEMBL 4.21999979019165)
Descriptors: MW 255.19, ALogP 2.77, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): Cc1cc(NCCCl)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DYYCCBYHJPNEGJ-ZYOXRPPDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 709.31, ALogP 3.88, HBA 8, HBD 5, PSA 140.23, QED 0.17
Compound (SMILES): COC(CNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1)OC
InChIKey: PKSJBPCALNNZRC-XEJIMHFWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 734.92, ALogP 3.26, HBA 10, HBD 5, PSA 158.69, QED 0.15
Compound (SMILES): CCOP(=O)(CCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1)OCC
InChIKey: NXOVXPAXEVQTOR-CTRNRRKFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 810.95, ALogP 4.9, HBA 11, HBD 5, PSA 175.76, QED 0.11
Compound (SMILES): Cc1cccc(CNc2cc(C)c(OCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@H]3c4ccccc4C[C@H]3O)c(C)c2)n1
InChIKey: OEVHOUYASWHPFV-JVGGRAFQSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 751.95, ALogP 4.54, HBA 9, HBD 5, PSA 153.12, QED 0.13
Compound (SMILES): Cc1cc(NCc2c[nH]cn2)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ULDIOSIRYWPSDT-SQKWSBCUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 726.9, ALogP 3.56, HBA 9, HBD 6, PSA 168.91, QED 0.12
Compound (SMILES): Cc1cc(NCc2ccnc3ccccc23)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ABCGGEXTUCAEBH-WLZAPFCYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 787.98, ALogP 5.39, HBA 9, HBD 5, PSA 153.12, QED 0.11
Compound (SMILES): Cc1cc(NC(=O)CN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZUISNNULZKLLCT-JBSLAQFFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 703.86, ALogP 2.12, HBA 9, HBD 6, PSA 183.32, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)CCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OVEUXOPBEVJAHQ-LLSAVZCHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 717.89, ALogP 2.51, HBA 9, HBD 6, PSA 183.32, QED 0.15