lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CC2CC1CN2c1nc(NCCc2ccc(Cl)c(Cl)c2)nc(NC2(C(=O)O)Cc3ccccc3C2)n1
InChIKey: NLPQUFXAZDUPAH-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 712.56, ALogP 5.99, HBA 8, HBD 3, PSA 123.58, QED 0.19
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CC2CC1CN2c1nc(NCCc2ccc(Cl)c(Cl)c2)nc(NC2Cc3ccccc3C2)n1
InChIKey: LJFIFFZZLJMWQS-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 668.55, ALogP 6.53, HBA 7, HBD 2, PSA 86.28, QED 0.22
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CC2CC1CN2c1nc(NCCc2ccc(Cl)c(Cl)c2)nc(NC2CCCC2)n1
InChIKey: WRMGQVLEQYYUSV-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.51, ALogP 6.31, HBA 7, HBD 2, PSA 86.28, QED 0.31
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: QTZUMCMRRPENJM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): CC(C)(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: STFFCSOBZWGSOQ-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 421.9, ALogP 3.28, HBA 5, HBD 3, PSA 90.38, QED 0.7
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1
InChIKey: WWICKOZEDYDNGS-YZVOILCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.91, ALogP 2.4, HBA 6, HBD 4, PSA 110.61, QED 0.56
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)CC3)ccn1
InChIKey: ZGOWDCNCCJWTOO-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.37, ALogP 5.06, HBA 5, HBD 2, PSA 83.04, QED 0.57
Compound (SMILES): Fc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1
InChIKey: KRKWCQHXZXSWFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 247.2, ALogP 3.03, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Fc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: OSVVWQSAPRHYFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 229.21, ALogP 2.89, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): c1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: KUTXHEQBZVXQNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 211.22, ALogP 2.75, HBA 3, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): Cc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: VUFBYCXLSJBLOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 225.25, ALogP 3.06, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccccc1Oc1ncnc2[nH]ccc12
InChIKey: ITPKRHXAOAZJMX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 225.25, ALogP 3.06, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ncnc3[nH]ccc23)c(C)c1
InChIKey: PKZRSGFFUCINBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 239.28, ALogP 3.37, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=C(O)c1cc2cnccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIKey: YYRGWTNWICCJEY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 366.3, ALogP 3.71, HBA 5, HBD 1, PSA 73.58, QED 0.72
Compound (SMILES): O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1c1ccc(F)cc1
InChIKey: USAYADIEFCUQRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 366.37, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1c1ccc(F)cn1
InChIKey: DJBWIYZENFALFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 367.36, ALogP 3.54, HBA 4, HBD 0, PSA 55.32, QED 0.71
Compound (SMILES): O=C1c2ccc(OCc3ccccc3)nc2CCN1Cc1ccccc1
InChIKey: QFHIZTIQKQPCIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 344.41, ALogP 3.86, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C1NCCc2nc(COc3ccccc3)ccc21
InChIKey: PHEFWHNKDLACLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.95, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C1NCCc2nc(COc3cccc(F)c3)ccc21
InChIKey: DJXWKSCORZAPQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(C)CN1CCc2nc(COc3cccc(F)c3)ccc2C1=O
InChIKey: GLHZUJWINWMGLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 328.39, ALogP 3.45, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): O=C1c2ccc(COc3cccc(F)c3)nc2CCN1CC1CC1
InChIKey: ISDJKQUVXHKWIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 326.37, ALogP 3.21, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1c2ccc(COc3ccccc3)nc2CCN1c1ccc(F)cc1
InChIKey: ZGDYNIFWSYGQCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.38, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): O=C1c2ccc(COc3cccc(F)c3)nc2CCN1c1ccc(F)cc1
InChIKey: BHCSFEWFNXLJEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.37, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): O=C1c2ccc(COc3cccc(F)c3)nc2CCN1c1ccc(F)cn1
InChIKey: WSLOMUUZOMJLPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 367.36, ALogP 3.54, HBA 4, HBD 0, PSA 55.32, QED 0.71
Compound (SMILES): O=C1c2ccc(COc3cccc(F)c3)nc2CCN1Cc1ccccc1
InChIKey: LNWRCPWIKGWYIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Clc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: OIMUXKABPDVATD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 245.67, ALogP 3.4, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): N#Cc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: SWQLXVNZACABHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 236.23, ALogP 2.62, HBA 4, HBD 1, PSA 74.59, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: WXZFHBYLFDGWMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 256.22, ALogP 2.66, HBA 5, HBD 1, PSA 93.94, QED 0.57
Compound (SMILES): COc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: XKHYHYAMFUFQGT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 241.25, ALogP 2.76, HBA 4, HBD 1, PSA 60.03, QED 0.77
Compound (SMILES): Fc1cccc(Oc2ncnc3[nH]ccc23)c1F
InChIKey: AJFUDTVIKFGQMS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 247.2, ALogP 3.03, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Fc1ccc(Oc2ncnc3[nH]ccc23)cc1F
InChIKey: MHVONIOEJOVODB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 247.2, ALogP 3.03, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Fc1ccccc1Oc1ncnc2[nH]ccc12
InChIKey: DZJCBUJQQZOXJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 229.21, ALogP 2.89, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Fc1cccc(Oc2ncnc3[nH]ccc23)c1
InChIKey: JCKVBVBZJJBJLD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 229.21, ALogP 2.89, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Fc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: LATFMBFVNHJLGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 228.23, ALogP 2.84, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): Fc1ccc(Cc2ncnc3[nH]ccc23)cc1
InChIKey: ZRBMKGYTXXLUTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 227.24, ALogP 2.69, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1cc2c(Oc3ccc(F)cc3F)ncnc2[nH]1
InChIKey: LWHBTYBHTYESIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 261.23, ALogP 3.34, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1
InChIKey: UXALLXJNTOMREI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 533.56, ALogP 3.28, HBA 8, HBD 1, PSA 101.31, QED 0.44
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1F
InChIKey: IKHSZJTZHNBWMN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 605.57, ALogP 4.21, HBA 8, HBD 1, PSA 101.31, QED 0.3
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1F
InChIKey: MKGKEOURQVFANB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 551.55, ALogP 3.42, HBA 8, HBD 1, PSA 101.31, QED 0.43
Compound (SMILES): C=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YAABAAPIHZWIND-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 275.35, ALogP 2.88, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCI
InChIKey: ZRDBNWYPWOTZEA-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.28, ALogP 2.67, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCBr
InChIKey: VBCGOMYRGBKIRS-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.28, ALogP 2.63, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCl
InChIKey: NQWKWBMELOCLQL-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.82, ALogP 2.48, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCN1C(=O)C=CC1=O
InChIKey: VXZPBKXXNDNKAR-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.44, ALogP 1.16, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)cc(C(=O)O)n2CCOc1ccc(OC(F)(F)F)cc1
InChIKey: AHTITYNYBDULQW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 390.32, ALogP 4.19, HBA 5, HBD 1, PSA 84.48, QED 0.68
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21
InChIKey: XVRSZUZIZXSHAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.44, ALogP 4.01, HBA 3, HBD 2, PSA 63.13, QED 0.8
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)cn21
InChIKey: NFMSNXYDDWETPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.44, ALogP 3.89, HBA 4, HBD 2, PSA 72.36, QED 0.77
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cn21
InChIKey: TZKTZPSJUMHYLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 3.89, HBA 4, HBD 2, PSA 72.36, QED 0.77
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCc1cccc(F)c1
InChIKey: YCASZMQQNSTXQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.42, ALogP 4.3, HBA 3, HBD 2, PSA 63.13, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)N2CCc3cnc(NC(C)C)nc3C2)cc1
InChIKey: SJYPKPGWBGKXLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 355.44, ALogP 2.57, HBA 5, HBD 2, PSA 79.38, QED 0.86
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1
InChIKey: GZSVVWUDPZNIFB-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.88, ALogP 3.95, HBA 5, HBD 3, PSA 90.38, QED 0.54
Compound (SMILES): Cc1noc(C)c1Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: UWAKJZZVCFOXJQ-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.9, ALogP 3.42, HBA 7, HBD 3, PSA 116.41, QED 0.53
Compound (SMILES): Cc1[nH]c2ncnc(Oc3ccc(F)cc3F)c2c1C
InChIKey: HOLHRJJHGIWWPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.26, ALogP 3.65, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Cc1c[nH]c2ncnc(Oc3ccc(F)cc3F)c12
InChIKey: ZAGOOYBFBXAWFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 261.23, ALogP 3.34, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CCc1c[nH]c2ncnc(Oc3ccc(F)cc3F)c12
InChIKey: NHXPTCSMIZELNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.26, ALogP 3.59, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): Fc1ccc(Oc2ncnc3[nH]cc(Cl)c23)c(F)c1
InChIKey: OGPFIYLORKWHNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.65, ALogP 3.68, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Fc1ccc(Oc2ncnc3[nH]cc(I)c23)c(F)c1
InChIKey: APHAPQUZFADCCT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.1, ALogP 3.63, HBA 3, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): Fc1ccc(Oc2ccncn2)c(F)c1
InChIKey: JVXUZJALANFOHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 208.17, ALogP 2.55, HBA 3, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): Cn1ccc2c(Oc3ccc(F)cc3F)ncnc21
InChIKey: BCLBZRJBVPPSHQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 261.23, ALogP 3.04, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: HOSNMDQVSBGHHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: BTLAQJCQPOSTCM-NTISSMGPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 328.44, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@@H]1CN2CCC1CC2
InChIKey: BTLAQJCQPOSTCM-PKLMIRHRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 328.44, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(Nc1ncsc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: AKKPWVBXVPTCCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 329.43, ALogP 3.6, HBA 5, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cl.O=C(Nc1ncsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: UDMGOQILGTZHGN-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 329.43, ALogP 3.45, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cl.O=C(Nc1scnc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: KSUWOIBGGMBWIE-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 329.43, ALogP 3.45, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cl.O=C(Nc1ncoc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: QJPAAZYPWURQRD-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 313.36, ALogP 2.98, HBA 5, HBD 1, PSA 67.6, QED 0.94
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ccsc3-c3ccccc3)(CC1)CC2.[I-]
InChIKey: WEAVSVUDUJSNQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 343.47, ALogP 4.35, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2.[I-]
InChIKey: WSOKVSHVRBRJHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 344.46, ALogP 3.74, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2.[I-]
InChIKey: LQDXKSHAKSYRJH-YAMMMNJUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 344.46, ALogP 3.6, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1cccc(Cl)c1)C2.[I-]
InChIKey: DMYMHWZDYNBJLD-CUTBRAQKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 378.91, ALogP 4.25, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(Cl)c3)(CC1)CC2.[I-]
InChIKey: KYKFXCDWPHLYBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 378.91, ALogP 4.39, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-]
InChIKey: LMYMCSKJHUJRMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 362.45, ALogP 3.88, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-]
InChIKey: JHEVTNWKHHRBDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.46, ALogP 4.76, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(Sc1ccc(Br)cc1)c1cc2cc(C(F)(F)F)ccc2oc1=O
InChIKey: NJZMXPMHBBFTCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.21, ALogP 5.51, HBA 4, HBD 0, PSA 47.28, QED 0.4
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(F)cc1
InChIKey: DQDVJHSKHITSCI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 551.55, ALogP 3.42, HBA 8, HBD 1, PSA 101.31, QED 0.43
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1Cl
InChIKey: UPLRJHUBGQHJSX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 622.02, ALogP 4.73, HBA 8, HBD 1, PSA 101.31, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CCl
InChIKey: FDQSNXYKBUKDLR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.77, ALogP 2.69, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CBr
InChIKey: ZESJMRMPDHYYNY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 = 24660 nM (pChEMBL 4.610000133514404)
Descriptors: MW 343.22, ALogP 2.85, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3cccc(F)c3)cn21
InChIKey: ZYQVJKVDYJSBES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 1937 nM (pChEMBL 5.710000038146973)
Descriptors: MW 357.43, ALogP 3.13, HBA 3, HBD 2, PSA 63.13, QED 0.88
Compound (SMILES): O=C(O)C1(Nc2nc(NCCc3ccc(Cl)c(Cl)c3)nc(N3CC4CC3CN4S(=O)(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
InChIKey: RWESLECFBJBIRY-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 748.62, ALogP 5.54, HBA 9, HBD 3, PSA 140.65, QED 0.19
Compound (SMILES): CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Nc4nc(NCCc5ccc(Cl)c(Cl)c5)nc(N5CC6CC5CN6C(=O)c5cccc(C(F)(F)F)c5)n4)Cc4ccccc4C3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: HPBPUWLNIZCGEL-UHFFFAOYSA-O
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1396.48
Compound (SMILES): CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Nc4nc(NCCc5ccc(Cl)c(Cl)c5)nc(N5CC6CC5CN6S(=O)(=O)c5cccc(C(F)(F)F)c5)n4)Cc4ccccc4C3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: BPSJWUVVHBNXSD-UHFFFAOYSA-O
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1432.53
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccccc1)CC2
InChIKey: PYEZQCXEGLBZNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.42, ALogP 2.56, HBA 4, HBD 2, PSA 70.15, QED 0.91
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(F)cc1)CC2
InChIKey: IKLNJGRFLBTVNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.41, ALogP 2.7, HBA 4, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)cc1)CC2
InChIKey: NMUQYLRAMRYBOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.86, ALogP 3.22, HBA 4, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1cccc(F)c1)CC2
InChIKey: YRVANEFKIQQKEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 343.41, ALogP 2.7, HBA 4, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): CC(=O)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: NQDFUSPJLXMKLY-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.83, ALogP 2.03, HBA 5, HBD 3, PSA 107.45, QED 0.72
Compound (SMILES): Cn1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)cn1
InChIKey: CRRMNNYNVRDTMD-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.89, ALogP 2.55, HBA 7, HBD 3, PSA 108.2, QED 0.56
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)ccn1
InChIKey: YDGXBGVSINILPS-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.91, ALogP 3.52, HBA 6, HBD 3, PSA 103.27, QED 0.54
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: OJRJASQFNLOAKZ-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: FBWAJWVVFJJYLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.1, ALogP 5.03, HBA 6, HBD 3, PSA 91.48, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: GWZPCOVXCOPKJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 515.12, ALogP 5.42, HBA 6, HBD 3, PSA 91.48, QED 0.33
Compound (SMILES): Fc1ccc(Oc2ncnc3cc[nH]c23)c(F)c1
InChIKey: ZEAIYAIZJOVWMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 247.2, ALogP 3.03, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Fc1ccc(Oc2ncnc3ccoc23)c(F)c1
InChIKey: MTEWLPMHHSKPNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 248.19, ALogP 3.29, HBA 4, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): Fc1ccc(Oc2ncnc3occc23)c(F)c1
InChIKey: VTUTWTHVQQOXIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 248.19, ALogP 3.29, HBA 4, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): Fc1ccc(Oc2cccc3[nH]ccc23)c(F)c1
InChIKey: LKFOIEUPHQVDAK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 245.23, ALogP 4.24, HBA 1, HBD 1, PSA 25.02, QED 0.72
Compound (SMILES): NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: ZVWLZBKDMMRTNF-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 518.61, ALogP 3.2, HBA 8, HBD 6, PSA 141.86, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: ABNDMYBELMAXRP-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.68, ALogP 4.75, HBA 8, HBD 6, PSA 144.94, QED 0.13
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)NC1=C(C(=O)O)CCCC1
InChIKey: BJWHTOJATAKVQX-ZRDIBKRKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.38, ALogP 3.88, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CCCC1
InChIKey: AVNBEASMPPWLBU-UXBLZVDNSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.38, ALogP 3.59, HBA 3, HBD 3, PSA 86.63, QED 0.74