lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1C=O)[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1CC2
InChIKey: XXZXGRMVMCNVAI-KOLYYURTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 = 64908.26 nM (pChEMBL 4.190000057220459)
Descriptors: MW 356.46, ALogP 4.3, HBA 4, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): COc1cc(C(=O)CCc2cc3c(cc2OC)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)ccc1O
InChIKey: BWAHKIDPMREQRY-ZEEGXXNYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 = 64908.26 nM (pChEMBL 4.190000057220459)
Descriptors: MW 464.6, ALogP 5.44, HBA 5, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccccc1)C2
InChIKey: UBZAWPWRJAUSNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 398.29, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.68
Compound (SMILES): COc1ccc(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)cc1
InChIKey: IKUISOBQXBKHEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CKZFVWOHYQPQSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccn(C)n1)C2
InChIKey: MLRHWBQYYDVLMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 402.29, ALogP 3.72, HBA 5, HBD 1, PSA 77.04, QED 0.72
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccccc1)C2
InChIKey: HEZZWSOOCHPSTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.32, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccn(C)n1)C2
InChIKey: UXBUGZAYDAHAQU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.31, ALogP 3.71, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ncco1)C2
InChIKey: QDXBXMYNKPMRPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.27, ALogP 3.97, HBA 5, HBD 1, PSA 85.25, QED 0.71
Compound (SMILES): Cc1cc(CN2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)no1
InChIKey: RBLWOLKKTLUERQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.3, ALogP 4.27, HBA 5, HBD 1, PSA 85.25, QED 0.69
Compound (SMILES): COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): COC[C@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CQMFJBQSRKSKOJ-JTQLQIEISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 394.3, ALogP 3.81, HBA 4, HBD 1, PSA 68.45, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@H]1CCCO1)C2
InChIKey: UVLAIQGSAPXWHH-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.31, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.83
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCO1)C2
InChIKey: UVLAIQGSAPXWHH-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.31, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.83
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCN1)C2
InChIKey: HPJPGGHVDQQGCO-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.33, ALogP 3.53, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCN1S(=O)(=O)C1CC1)C2
InChIKey: JXXNQEGNWBPSSV-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 509.46, ALogP 3.73, HBA 5, HBD 1, PSA 96.6, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)NC2
InChIKey: WVAJNEZWLOLVEH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 322.19, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CCOC(=O)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: ROEPADSSTIFTHQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 394.26, ALogP 3.93, HBA 5, HBD 1, PSA 85.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2
InChIKey: GQGRTDFKONOVAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.23, ALogP 2.86, HBA 4, HBD 2, PSA 96.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CCC(=O)O)C2
InChIKey: DUYPYSBUOWVEJT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 394.26, ALogP 3.25, HBA 4, HBD 2, PSA 96.52, QED 0.81
Compound (SMILES): CCN(CC)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CIBRWLRGRGMMMC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: SQBQWLJQRMPESE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 449.38, ALogP 4.04, HBA 4, HBD 1, PSA 79.53, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CAJWPLGXCPYHLW-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 449.38, ALogP 4.04, HBA 4, HBD 1, PSA 79.53, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: HNSGVPAAXJJOPQ-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at TRPM8 (unknown origin) by fluorometric imaging plate reader analysis
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.42, ALogP 4.34, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cl.N=C(NCc1ccc(Cl)cc1)SCCCN1CCCC1
InChIKey: CQSXVXNFTRDESP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.88, ALogP 3.58, HBA 3, HBD 2, PSA 39.12, QED 0.48
Compound (SMILES): Cl.N=C(NCc1ccc(Cl)cc1)SCCCN1CCOCC1
InChIKey: JPRLCBDOHSIGAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.88, ALogP 2.82, HBA 4, HBD 2, PSA 48.35, QED 0.48
Compound (SMILES): Cl.N=C(NCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIKey: QLDLROCYLQURJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.91, ALogP 3.97, HBA 3, HBD 2, PSA 39.12, QED 0.47
Compound (SMILES): CN1CCN(CCCSC(=N)NCc2ccc(Cl)cc2)CC1.Cl
InChIKey: YYTYFOFKJXFIMJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.92, ALogP 2.74, HBA 4, HBD 2, PSA 42.36, QED 0.47
Compound (SMILES): Cl.N=C(NCc1ccc(Cl)cc1)SCCCN1CCNCC1
InChIKey: UPNOWKJESPGKJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.9, ALogP 2.39, HBA 4, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): Cl.N=C(NCCc1ccc(Cl)cc1)SCCCN1CCCC1
InChIKey: XXEGDHKOYNEGQG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 325.91, ALogP 3.63, HBA 3, HBD 2, PSA 39.12, QED 0.46
Compound (SMILES): Cl.N=C(NCCc1ccc(Cl)cc1)SCCCN1CCOCC1
InChIKey: ZKXHQARPLVNSLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 341.91, ALogP 2.86, HBA 4, HBD 2, PSA 48.35, QED 0.45
Compound (SMILES): Cl.N=C(NCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIKey: OKNYMRKGPYUCFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.94, ALogP 4.02, HBA 3, HBD 2, PSA 39.12, QED 0.45
Compound (SMILES): Cl.N=C(NCCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIKey: OCTAGKPSBHYINP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.96, ALogP 4.41, HBA 3, HBD 2, PSA 39.12, QED 0.41
Compound (SMILES): Cl.N=C(NCCCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIKey: BVWNOIVCPIMQND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 367.99, ALogP 4.8, HBA 3, HBD 2, PSA 39.12, QED 0.37
Compound (SMILES): Cl.N=C(NCCCCCc1ccccc1)SCCCN1CCCCC1
InChIKey: YLPKGKXMWHVALE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 347.57, ALogP 4.53, HBA 3, HBD 2, PSA 39.12, QED 0.37
Compound (SMILES): Cl.N=C(NCCCCc1ccc(C(F)(F)F)cc1)SCCCN1CCCCC1
InChIKey: GGZOLRGLWZLBGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 401.54, ALogP 5.16, HBA 3, HBD 2, PSA 39.12, QED 0.34
Compound (SMILES): Cl.N#Cc1ccc(CCCCNC(=N)SCCCN2CCCCC2)cc1
InChIKey: ARUBAFYNNIAHIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.56, ALogP 4.01, HBA 4, HBD 2, PSA 62.91, QED 0.4
Compound (SMILES): Cl.N=C(NCCCCN1CCCCC1)SCCCN1CCCCC1
InChIKey: RLBXUBOYXQLGSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.58, ALogP 3.39, HBA 4, HBD 2, PSA 42.36, QED 0.38
Compound (SMILES): Cl.O=C(CCCN1CCCCC1)NCCCCc1ccc(Cl)cc1
InChIKey: RMLMRIZXHAOGKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.91, ALogP 4.05, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Cl.O=C(CCCN1CCCCC1)NCCCCc1ccc(C(F)(F)F)cc1
InChIKey: AJYQWFZVLJWPER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.46, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): Cl.O=C(CCCCc1ccc(Cl)cc1)NCCCN1CCCCC1
InChIKey: QDCPPGNUBMJZAX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 336.91, ALogP 4.05, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(N)=O)C2
InChIKey: XJDKGHMEFQVYDZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 379.25, ALogP 2.26, HBA 4, HBD 2, PSA 102.31, QED 0.85
Compound (SMILES): CNC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CXZGZTKUARYIDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 393.27, ALogP 2.52, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N(C)C)C2
InChIKey: PECDPZCIECMGCM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): CCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: DGSUAHCROANBGI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCC1)C2
InChIKey: XIZQTPHCQYNKEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 433.34, ALogP 3.4, HBA 4, HBD 1, PSA 79.53, QED 0.8
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCCC1)C2
InChIKey: RCUCVXSPMYHBOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.37, ALogP 3.79, HBA 4, HBD 1, PSA 79.53, QED 0.77
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(O)cc2)c2ccccc12
InChIKey: UATCWTXNLKHVAG-FMIVXFBMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.42, ALogP 3.5, HBA 6, HBD 1, PSA 85.6, QED 0.27
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(CC(=O)N(C)C)c2ccccc12
InChIKey: KKRWVRHWEVDEFA-MDZDMXLPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.41, ALogP 1.83, HBA 6, HBD 0, PSA 85.68, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: HFTKFFJJUXQWOD-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 412.44, ALogP 1.6, HBA 7, HBD 0, PSA 94.91, QED 0.28
Compound (SMILES): CCCn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21
InChIKey: WXBRQHCULZZTQO-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.33, ALogP 2.68, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCCCn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21
InChIKey: BGMRMUMXOQKSDD-CMDGGOBGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.35, ALogP 3.07, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): CC(C)CCn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21
InChIKey: JHLSNWLQWOKZGY-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.38, ALogP 3.31, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): C/C=C/n1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21
InChIKey: JRMVEGYZPWKESI-YIZIWZCCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.31, ALogP 2.76, HBA 4, HBD 1, PSA 76.37, QED 0.51
Compound (SMILES): C/C=C/Cn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21
InChIKey: QQSICXXVGBCTNF-VHYPUYLQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.34, ALogP 2.84, HBA 4, HBD 1, PSA 76.37, QED 0.37
Compound (SMILES): CC(C)=Cn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21
InChIKey: CNMZTJHDPVPRPT-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.34, ALogP 3.15, HBA 4, HBD 1, PSA 76.37, QED 0.5
Compound (SMILES): C=C(C)Cn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21
InChIKey: SGTPYYGRCFISJA-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.34, ALogP 2.84, HBA 4, HBD 1, PSA 76.37, QED 0.37
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: MSIBPRRTCHEHHX-ZHACJKMWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 333.34, ALogP 3.26, HBA 4, HBD 1, PSA 76.37, QED 0.43
Compound (SMILES): O=C(/C=C/c1cn(-c2ccc(O)cc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: FZIHYXNCYRHTRL-VMPITWQZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 349.34, ALogP 2.96, HBA 5, HBD 2, PSA 96.6, QED 0.41
Compound (SMILES): O=C(/C=C/c1cn(-c2ccc(Cl)cc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: LZIQDSWOECYWMN-BJMVGYQFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.79, ALogP 3.91, HBA 4, HBD 1, PSA 76.37, QED 0.41
Compound (SMILES): O=C(/C=C/c1cn(Cc2ccccc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: SPHPCQVVQQJBEP-ZHACJKMWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 347.37, ALogP 3.32, HBA 4, HBD 1, PSA 76.37, QED 0.4
Compound (SMILES): O=C(/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: NYDFGSSUJJDYCS-JXMROGBWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 365.36, ALogP 3.45, HBA 4, HBD 1, PSA 76.37, QED 0.4
Compound (SMILES): O=C(/C=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: ADHNGGVCEMINJV-JXMROGBWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.82, ALogP 3.97, HBA 4, HBD 1, PSA 76.37, QED 0.38
Compound (SMILES): N#Cc1ccc(Cn2cc(/C=C/C(=O)CC(=O)C(=O)O)c3ccccc32)cc1
InChIKey: CGFRNHFNFJTYDZ-MDZDMXLPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.38, ALogP 3.19, HBA 5, HBD 1, PSA 100.16, QED 0.39
Compound (SMILES): COc1ccc(Cn2cc(/C=C/C(=O)CC(=O)C(=O)O)c3ccccc32)cc1
InChIKey: WJYQIQYFFWHLEF-CMDGGOBGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 377.4, ALogP 3.32, HBA 5, HBD 1, PSA 85.6, QED 0.37
Compound (SMILES): O=C(/C=C/c1cn(Cc2ccc(O)cc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: GNPWHLCOLXMDNQ-JXMROGBWSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Non-competitive inhibition of human TdT using 3'-OH as substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.37, ALogP 3.02, HBA 5, HBD 2, PSA 96.6, QED 0.38
Compound (SMILES): CN(C)C(=O)Cn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21
InChIKey: UXSGRUBMXHJKFT-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.35, ALogP 1.36, HBA 5, HBD 1, PSA 96.68, QED 0.47
Compound (SMILES): O=C(/C=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12)CC(=O)C(=O)O
InChIKey: BLUCEOYMUWGHSB-AATRIKPKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.39, ALogP 1.13, HBA 6, HBD 1, PSA 105.91, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: DESNORFHGSBWQJ-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.34, ALogP 2.49, HBA 5, HBD 1, PSA 93.3, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)c[nH]1
InChIKey: AIOYFQRMDIQQQN-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.34, ALogP 2.49, HBA 5, HBD 1, PSA 93.3, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2cccc(F)c2)c[nH]1
InChIKey: NJLWUNOAMJMHOY-VOTSOKGWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.34, ALogP 2.49, HBA 5, HBD 1, PSA 93.3, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccc(C#N)cc2)c[nH]1
InChIKey: METRMKXCJVYTDT-BQYQJAHWSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Non-competitive inhibition of human TdT using 3'-OH as substrate
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.36, ALogP 2.22, HBA 6, HBD 1, PSA 117.09, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccccc1
InChIKey: XKOCIEZRBFVRDV-BUHFOSPRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 429.47, ALogP 3.87, HBA 6, HBD 0, PSA 82.44, QED 0.16
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: LGHUBSOSYZYECM-OUKQBFOZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.46, ALogP 4.01, HBA 6, HBD 0, PSA 82.44, QED 0.15
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccc(C#N)cc1
InChIKey: PYHHFXLQQCXQNI-OUKQBFOZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 454.48, ALogP 3.74, HBA 7, HBD 0, PSA 106.23, QED 0.15
Compound (SMILES): O=C(/C=C/c1cc(C(=O)c2ccccc2F)c[nH]1)CC(=O)C(=O)O
InChIKey: AQGGDCGFYLXOER-AATRIKPKSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Non-competitive inhibition of human TdT using 3'-OH as substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.28, ALogP 2.01, HBA 4, HBD 2, PSA 104.3, QED 0.35
Compound (SMILES): O=C(/C=C/c1cc(C(=O)c2ccc(F)cc2)c[nH]1)CC(=O)C(=O)O
InChIKey: YJVBLWPFNPJKMT-AATRIKPKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.28, ALogP 2.01, HBA 4, HBD 2, PSA 104.3, QED 0.35
Compound (SMILES): O=C(/C=C/c1cc(C(=O)c2cccc(F)c2)c[nH]1)CC(=O)C(=O)O
InChIKey: BSZJLJRYNPZJPB-SNAWJCMRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.28, ALogP 2.01, HBA 4, HBD 2, PSA 104.3, QED 0.35
Compound (SMILES): N#Cc1ccc(C(=O)c2c[nH]c(/C=C/C(=O)CC(=O)C(=O)O)c2)cc1
InChIKey: FZDHSQBNZRHODK-AATRIKPKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.3, ALogP 1.74, HBA 5, HBD 2, PSA 128.09, QED 0.34
Compound (SMILES): O=C(/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccccc1)CC(=O)C(=O)O
InChIKey: PLEKLQJSILNJOO-VAWYXSNFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 401.42, ALogP 3.39, HBA 5, HBD 1, PSA 93.44, QED 0.26
Compound (SMILES): O=C(/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIKey: YPRFJUQNROXRHK-ZHACJKMWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.41, ALogP 3.53, HBA 5, HBD 1, PSA 93.44, QED 0.25
Compound (SMILES): N#Cc1ccc(Cn2cc(C(=O)c3ccccc3)cc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: GAPXXGFGQGKKEB-ZHACJKMWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.43, ALogP 3.27, HBA 6, HBD 1, PSA 117.23, QED 0.24
Compound (SMILES): CCCn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIKey: HVLDDWAFKZCGSF-MDZDMXLPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.38, ALogP 3.16, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCCCn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIKey: SYBVHJBOCBDEJR-ZHACJKMWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.41, ALogP 3.55, HBA 5, HBD 0, PSA 65.37, QED 0.3
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(CCC(C)C)c2ccccc12
InChIKey: JLWOPMGXULMHJF-MDZDMXLPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.43, ALogP 3.79, HBA 5, HBD 0, PSA 65.37, QED 0.3
Compound (SMILES): C/C=C/n1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIKey: FOKQJBCOOKXMNM-VVVHQUFHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.36, ALogP 3.24, HBA 5, HBD 0, PSA 65.37, QED 0.34
Compound (SMILES): C/C=C/Cn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIKey: VPCJTNOUEHPTCP-SALZOXGJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.39, ALogP 3.32, HBA 5, HBD 0, PSA 65.37, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(C=C(C)C)c2ccccc12
InChIKey: QMJJZFSJQYPZAB-MDZDMXLPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.39, ALogP 3.63, HBA 5, HBD 0, PSA 65.37, QED 0.33
Compound (SMILES): C=C(C)Cn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIKey: RHWSYSNWUQFPPZ-MDZDMXLPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.39, ALogP 3.32, HBA 5, HBD 0, PSA 65.37, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(-c2ccc(O)cc2)c2ccccc12
InChIKey: WLEUVZZOASJHEG-JXMROGBWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 377.4, ALogP 3.44, HBA 6, HBD 1, PSA 85.6, QED 0.3
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(-c2ccc(Cl)cc2)c2ccccc12
InChIKey: NXSKXTCNTGKZTI-KPKJPENVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.84, ALogP 4.39, HBA 5, HBD 0, PSA 65.37, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: BBCUIIIKHKLRQE-OUKQBFOZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.42, ALogP 3.79, HBA 5, HBD 0, PSA 65.37, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: PTUOAYJMQPJKTK-FMIVXFBMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 393.41, ALogP 3.93, HBA 5, HBD 0, PSA 65.37, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: DBERYLVNPWCFCD-FMIVXFBMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 409.87, ALogP 4.45, HBA 5, HBD 0, PSA 65.37, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(C#N)cc2)c2ccccc12
InChIKey: ZDGMAYVXVYNLEP-VAWYXSNFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.43, ALogP 3.67, HBA 6, HBD 0, PSA 89.16, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(OC)cc2)c2ccccc12
InChIKey: HZBFOTYGCQINPB-ZHACJKMWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 405.45, ALogP 3.8, HBA 6, HBD 0, PSA 74.6, QED 0.23
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccc(C#N)cc1)C1CCCC(N)C1
InChIKey: QZUCDGIXGCXVDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.49, ALogP 3.87, HBA 4, HBD 1, PSA 79.35, QED 0.83
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1cccc(C#N)c1)C1CCCC(N)C1
InChIKey: UNOZLBRAPWGPEZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.49, ALogP 3.87, HBA 4, HBD 1, PSA 79.35, QED 0.83
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccccc1C#N)C1CCCC(N)C1
InChIKey: OLIMDZCNNKRFFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 377.49, ALogP 3.87, HBA 4, HBD 1, PSA 79.35, QED 0.83
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@@H]1CCC[C@H](N)C1
InChIKey: QXCUMEVOECPFAM-RBUKOAKNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 386.92, ALogP 4.65, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[C@@H](N)C1
InChIKey: QXCUMEVOECPFAM-MOPGFXCFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 386.92, ALogP 4.65, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1cccc(Cl)c1)C1CCCC(N)C1
InChIKey: ORYQJHVDMPWBGP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.92, ALogP 4.65, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccccc1Cl)[C@H]1CCC[C@@H](N)C1
InChIKey: MEZSPRSWKZUORF-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.92, ALogP 4.65, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[C@H](N)C1
InChIKey: MEZSPRSWKZUORF-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.92, ALogP 4.65, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccccc1F)[C@H]1CCC[C@@H](N)C1
InChIKey: ZDXREZFNPUOZCQ-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 370.47, ALogP 4.14, HBA 3, HBD 1, PSA 55.56, QED 0.83
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccccc1F)[C@@H]1CCC[C@H](N)C1
InChIKey: ZDXREZFNPUOZCQ-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.47, ALogP 4.14, HBA 3, HBD 1, PSA 55.56, QED 0.83
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccccc1C)[C@H]1CCC[C@@H](N)C1
InChIKey: RNVOUQXPLNRWPP-UXHICEINSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.51, ALogP 4.31, HBA 3, HBD 1, PSA 55.56, QED 0.83
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccccc1C)[C@@H]1CCC[C@H](N)C1
InChIKey: RNVOUQXPLNRWPP-VQTJNVASSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.51, ALogP 4.31, HBA 3, HBD 1, PSA 55.56, QED 0.83
Compound (SMILES): CCN(C(=O)c1ccccc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1
InChIKey: FXOYOOYJFZTVMN-RBUKOAKNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.48, ALogP 4, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): N[C@H]1CCC[C@@H](N(CC2CC2)C(=O)c2ccccc2OCc2ccccc2)C1
InChIKey: PGNJTIQVTXQOSC-LEWJYISDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 378.52, ALogP 4.39, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): CC(C)N(C(=O)c1ccccc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1
InChIKey: HIMBSBQMUNDJAS-VQTJNVASSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 366.51, ALogP 4.39, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): CCCCN(C(=O)c1ccccc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1
InChIKey: RTRHTCWGEOBUPY-LEWJYISDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.53, ALogP 4.78, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): N[C@H]1CCC[C@@H](N(C(=O)c2ccccc2OCc2ccccc2)C2CCC2)C1
InChIKey: JTCQVKZVLAAVDY-PZJWPPBQSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 378.52, ALogP 4.53, HBA 3, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): N[C@H]1CCC[C@@H](N(C(=O)c2ccccc2OCc2ccccc2)C2CC2)C1
InChIKey: UBPMUVUPPLAPAB-AZUAARDMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.49, ALogP 4.14, HBA 3, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): CN(C(=O)c1ccccc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1
InChIKey: OMPMFSVMJVMNCF-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 338.45, ALogP 3.61, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCCN(C(=O)c1ccccc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1
InChIKey: LLGUPACHQWNHJG-VQTJNVASSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.51, ALogP 4.39, HBA 3, HBD 1, PSA 55.56, QED 0.79