lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(F)c1)N2
InChIKey: KULAZXNGMPXIEL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)c(F)c12
InChIKey: VIJRDMDCEAXFFA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 297.26, ALogP 4.07, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): O=Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: DYHJXPWBSPNTRH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 282.27, ALogP 3.87, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: LTHBPBZNTKBYTC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 552.49, ALogP 6.28, HBA 7, HBD 1, PSA 81.49, QED 0.31
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)S(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: FAYFMVHYNQOQRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 lck tyrosine kinase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 557.49, ALogP 3.31, HBA 11, HBD 2, PSA 153.61, QED 0.24
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])N(C)C
InChIKey: FCWHFPMBKVUDNL-SQFISAMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against COX-2 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 1.1, HBA 7, HBD 0, PSA 103.5, QED 0.15
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2cc(O)ccc2c1
InChIKey: YIKDKHNOMWERET-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 250.3, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): N#Cc1cc(-c2cc(F)c(O)c(F)c2)cc2ccc(O)cc12
InChIKey: NTESIIXLFNAOOM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.26, ALogP 4.07, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): N#Cc1cc(O)cc2ccc(-c3ccc(O)cc3)cc12
InChIKey: HUOCEVUZDQCOIE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 261.28, ALogP 3.79, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: GXKPMXKEYHOACC-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 339.44, ALogP 4.65, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1O
InChIKey: YVRVWACMQBVWPH-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 325.41, ALogP 4.35, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JBKHAQYLKBWMEJ-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.45, ALogP 3.11, HBA 6, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2C(=O)c2ccccc2)cc1
InChIKey: GKKBODHPYCNSJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2) in human whole blood
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.4, ALogP 4.4, HBA 4, HBD 0, PSA 64.1, QED 0.6
Compound (SMILES): Oc1ccc(-c2ccc3c(F)c(O)ccc3c2)cc1
InChIKey: VQATUPWMFYRKSD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): N#Cc1c(O)ccc2cc(-c3ccc(O)cc3)ccc12
InChIKey: QZUOTBJDFQFRGT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.28, ALogP 3.79, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): Oc1ccc(-c2cc(Cl)c3c(Cl)c(O)ccc3c2)cc1
InChIKey: YTFVBUBYMJJWQZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 305.16, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCSCC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: WPFRINOXSDZULV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 541.53, ALogP 7.44, HBA 7, HBD 1, PSA 61.18, QED 0.27
Compound (SMILES): CN(c1ccccc1)c1nc(O)c2ncn(CCCCO)c2n1
InChIKey: JGFBZXNKUWWOGE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 313.36, ALogP 2.07, HBA 7, HBD 2, PSA 87.3, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCO/N=[N+](\[O-])N2CCCC2)cc1
InChIKey: JSRCNCYDUYCLNS-VZCXRCSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against COX-2 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.39, HBA 5, HBD 0, PSA 77.2, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccon1
InChIKey: PYAKPWZPYLXDJM-SCUASFONSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.37, ALogP 1.12, HBA 5, HBD 3, PSA 104.46, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccno1
InChIKey: XZMHFZHAAIKOKV-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.37, ALogP 1.12, HBA 5, HBD 3, PSA 104.46, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(/C=C(/C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1
InChIKey: ZJIDHFOJKAKUDL-HAVVHWLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.52, ALogP 5.93, HBA 3, HBD 1, PSA 47.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: WIVDKVOYPFHMLG-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.21, ALogP 3.87, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DWQUIDZKBNATQH-QJOMJCCJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.51, ALogP 6.84, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: XEZJVUZBHGOCAD-RUDMXATFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCC(O)CC1
InChIKey: RCTIQFHQOVGEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCN3)cc1
InChIKey: BNQXFKPKYAJLIL-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 336.44, ALogP 4.44, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Oc1cccc(-c2ccc3ccc(O)cc3c2)c1
InChIKey: VEQWNMMVQWDERW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)cc2ccc(O)cc12
InChIKey: AOWCVRXIHIHAPN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 261.28, ALogP 3.79, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN(C)C)c4)sc23)c(Cl)cc1Cl
InChIKey: YOZHTHVXSATZGT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 489.45, ALogP 7.02, HBA 7, HBD 1, PSA 61.18, QED 0.32
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnco4)c(C(C)C)c23)c(F)cc1F
InChIKey: MMHADELJVDMSNQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.39, ALogP 3.22, HBA 9, HBD 2, PSA 119.47, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: RCNRHGIMCVCUMN-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 315.76, ALogP 3.76, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: XZXUAZNGFQLVGU-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 297.31, ALogP 2.82, HBA 4, HBD 2, PSA 67.79, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2ccncc2)cc1
InChIKey: PBWNIFYOKBYLPY-XLNRJJMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 414.51, ALogP 5.22, HBA 4, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIKey: XIFOICKVGDWMAV-WEVVVXLNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.41, ALogP 3.8, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): Cc1cc2ccccc2cn1
InChIKey: FVVXWRGARUACNW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Cc1ccc2c(C)cccc2c1
InChIKey: CBMXCNPQDUJNHT-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Oc1ccc(-c2cc(F)c3cc(O)ccc3c2)cc1
InChIKey: KBQSRNQTSRTYGN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(F)c3)cc(F)c2c1
InChIKey: TYSOZDHVMFAZKD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): N#Cc1cc(O)c(Cl)c2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: XCDFAEWNVRKGJA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 313.71, ALogP 4.58, HBA 3, HBD 2, PSA 64.25, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)sc23)c(Cl)cc1Cl
InChIKey: XNGKHQGQQBWFHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 544.53, ALogP 6.7, HBA 8, HBD 1, PSA 64.42, QED 0.29
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F
InChIKey: ITQSJZWWFWDOKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 lck tyrosine kinase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 540.55, ALogP 3.15, HBA 10, HBD 3, PSA 153.02, QED 0.26
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(N(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: GUOKMFDFLUGBPS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.46, ALogP 3.28, HBA 10, HBD 2, PSA 122.71, QED 0.39
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1Cc1c(C)cccc1C
InChIKey: FIVCOABUKRODFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expressed in NIH3T3 rat fibroblast cells
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 350.46, ALogP 4.34, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): Oc1cc(F)c(-c2ccc3c(Cl)c(O)ccc3c2)cc1F
InChIKey: DZNMJDCCSRLHNP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 306.69, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(N(C)C)cc4)sc23)c(Cl)cc1Cl
InChIKey: OVIHACVVROJCFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.4, ALogP 6.96, HBA 6, HBD 1, PSA 61.18, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCO/N=[N+](\[O-])N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LRFOMIMOOPCTBY-PNHLSOANSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against COX-2 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.9, ALogP 3.71, HBA 8, HBD 0, PSA 108.43, QED 0.12
Compound (SMILES): C[C@@H](c1ccc(-c2cccnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RLEBURYONDFVNP-QVVOIHHZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc2c(c1)OCCO2
InChIKey: DXKGHALLKWGYEQ-QHHAFSJGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.3, ALogP 3.52, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): Cc1ccc2ccccc2n1
InChIKey: SMUQFGGVLNAIOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Cc1cccc2c(C)cccc12
InChIKey: SDDBCEWUYXVGCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: QSECCHMWSVTBKZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): C#Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: UCTPVBCFMDURFZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 278.28, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: BPXQYAXTDCQZHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 lck tyrosine kinase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 479.39, ALogP 4.15, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): COc1c(O)ccc2cc(-c3ccc(O)cc3)ccc12
InChIKey: DSBWWPDVDPKMHN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.3, ALogP 3.93, HBA 3, HBD 2, PSA 49.69, QED 0.74
Compound (SMILES): O=[N+]([O-])c1c(O)ccc2cc(-c3ccc(O)cc3)ccc12
InChIKey: MYVOVZDBAWARDP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 281.27, ALogP 3.83, HBA 4, HBD 2, PSA 83.6, QED 0.55
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: JZRVFYJZVXNSMM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expressed in NIH3T3 rat fibroblast cells
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 370.84, ALogP 4.02, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): Oc1cc(F)c(-c2ccc3cc(O)ccc3c2)c(F)c1
InChIKey: AUZLISXBMGKYGA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CCc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: MRGUGRIOWDDLNC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 282.31, ALogP 4.62, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): C#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: LNKZOOJJSXVZGP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 278.28, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): OCCCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: RUUNIFOEEDCHEV-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 313.36, ALogP 2.44, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): Oc1cccc(-c2ccc3c(O)cccc3c2)c1
InChIKey: HXKYTCGOCJUQSE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1
InChIKey: MBESMLNJQCOTRU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(F)c3)ccc2c1
InChIKey: QTDYCKGQBCKMGC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DGFBBGIFRRKIJD-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.5, ALogP 2, HBA 4, HBD 2, PSA 106.49, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: GUEILEGXZLWVLM-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.49, ALogP 3.62, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XNXIDAQEHBDYRO-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.41, ALogP 4.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCN(CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)Cc1ccccc1
InChIKey: GXFJZBVXTPQYPK-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.41, ALogP 5.82, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): CCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: AMSBWVVADGVSAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed rat fibroblast proliferation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.53, ALogP 7.03, HBA 7, HBD 1, PSA 64.42, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)cc2ccc(O)c(Cl)c12
InChIKey: ZOCBCFXUQAYMNS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.73, ALogP 4.44, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)c(Cl)c12
InChIKey: DGVWRZXKKCDNLS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.71, ALogP 4.58, HBA 3, HBD 2, PSA 64.25, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cscn1
InChIKey: PKXFNEPZMSDNQP-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.43, ALogP 1.59, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1
InChIKey: DMMOSNCHCAZGNV-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.43, ALogP 1.59, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): COCCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: BZGRDSWARQAHBO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.36, ALogP 2.7, HBA 7, HBD 2, PSA 85.09, QED 0.65
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1F
InChIKey: HZPYQCSGTTZVLW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 288.7, ALogP 4.71, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: ASTLYMNMTDERKI-IMUKZWIGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.72, ALogP 6.46, HBA 4, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SLNKZGVDKYFRBU-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.45, ALogP 2.33, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): Clc1ccc(Cl)cc1
InChIKey: OCJBOOLMMGQPQU-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 147, ALogP 2.99, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): O=C1CCc2ccccc2C1
InChIKey: KCKZIWSINLBROE-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 146.19, ALogP 1.74, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: IBIXUOFCPOFOAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.63, ALogP 7.12, HBA 3, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2c(c1)OCCO2
InChIKey: OVBWUPMHCUDEHM-WEVVVXLNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 433.43, ALogP 4.51, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XMJBNYSOKJRZET-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)NC(=O)C2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: FJCTWYALBIKBLC-LCQOSCCDSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 expressed in MDCK cells
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.67, ALogP 2.56, HBA 6, HBD 2, PSA 103.86, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3CCOC3)C[C@]21C
InChIKey: BZHHZFMVJDKCIW-OMLLRXPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.5, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): O=C(NCC#CCN1CC2CC2C1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CSRMKZBLAHZGOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 396.44, ALogP 2.27, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Clc1cc2ccccc2cc1Cl
InChIKey: SKGXUFZRYNGFJS-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: MHGOBLLOTRPPFP-ZAFWUOJLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.44, ALogP 3.66, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: KKBPPVVSQKSKNV-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 588.61, ALogP 4.11, HBA 6, HBD 3, PSA 90.7, QED 0.28
Compound (SMILES): C/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CQUMFSWBDOURQZ-FYWRMAATSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.45, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: HIWRZIFMYAHDHT-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.47, ALogP 5.19, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1C
InChIKey: CQMHXNWJGFZDKE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): CN(C)CCOc1ccc([C@H]2N=CN[C@H]2c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: OHZQVLLMLJBZQQ-RBUKOAKNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effective concentration against estrogen receptor beta of MCF-7-2a cells
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.3, ALogP 4.05, HBA 5, HBD 2, PSA 57.09, QED 0.78
Compound (SMILES): Oc1ccc([C@@H]2N=CN[C@@H]2c2ccc(OCCN3CCCC3)cc2Cl)c(Cl)c1
InChIKey: JOPMKALSBFBJLF-LEWJYISDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effective concentration against estrogen receptor beta of MCF-7-2a cells
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.34, ALogP 4.59, HBA 5, HBD 2, PSA 57.09, QED 0.72
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): COC(=O)CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VRGPMQNQBPODPZ-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 631.63, ALogP 4.72, HBA 7, HBD 2, PSA 90.98, QED 0.21
Compound (SMILES): COC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: STSKLVUCFFVQGJ-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.56, ALogP 5, HBA 6, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2C(F)(F)F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: IGYPEBPDMIHUAF-WAMOPIEASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.41, ALogP 4.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GEUKDZPKNGZTLF-GGJONWOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.48, ALogP 3.53, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: KLGHLIUARUITQS-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.41, ALogP 4.78, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: BNTHTVQXXJQXKB-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): Brc1ccc2ccccc2c1
InChIKey: APSMUYYLXZULMS-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 207.07, ALogP 3.6, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(F)c3)cc2)CC1
InChIKey: KLHXQTWUUYOBSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 416.54, ALogP 5.49, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): Clc1ccc2ccccc2c1Cl
InChIKey: MOXLHAPKZWTHEX-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: TYGMTYRXRCSMAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 471.74, ALogP 6.53, HBA 5, HBD 2, PSA 54.02, QED 0.27
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVGXTQPZHCDXRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 478.13, ALogP 6.4, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CC(CNC(=O)CCCCC1CCSS1)CC2
InChIKey: YNUALVMKORREBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.07, ALogP 5.41, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: GHIZHELATIBLRU-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 350.42, ALogP 3.97, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PRTLYDXCKXOAFM-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIKey: VYJRBHHHDMICNS-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 419.61, ALogP 1.33, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FMKGBFKHXLVLFD-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Nc1c[n+](Cc2nc(O)nc(O)c2Cl)c[nH]1
InChIKey: QHHNYUXUMNUIHN-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory concentration against human thymidine phosphorylase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 242.65, ALogP -0.21, HBA 5, HBD 4, PSA 111.93, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIKey: DGNQTZLLWXMKLT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.54, ALogP 4.3, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): Clc1ccc2ccccc2c1
InChIKey: CGYGETOMCSJHJU-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 162.62, ALogP 3.49, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO
InChIKey: QEHOIJJIZXRMAN-QZQSLCQPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.39, ALogP 3.25, HBA 8, HBD 5, PSA 146.04, QED 0.21
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(CC4CC4)CC3)cc2)c1
InChIKey: RKEFNNDFHCTSIV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 455.6, ALogP 4.78, HBA 5, HBD 2, PSA 50.18, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)CC3)cc1
InChIKey: GXCKOZLKUDPCKA-WUXMJOGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 348.45, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.8