lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ATKZJNQAGIWLJE-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 37757.22 nM (pChEMBL 4.420000076293945)
Descriptors: MW 375.36, ALogP 0.19, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IBJBZFQGRZQKKH-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 23227.37 nM (pChEMBL 4.630000114440918)
Descriptors: MW 375.36, ALogP 0.19, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VTIXNKKIYJGASE-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 20606.3 nM (pChEMBL 4.690000057220459)
Descriptors: MW 375.36, ALogP 0.19, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AIFYZXYYAFRRQV-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 10592.54 nM (pChEMBL 4.96999979019165)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AVHZIEZVLFUQFK-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 25822.6 nM (pChEMBL 4.590000152587891)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: WBJVJFOITZTVRG-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8491.8 nM (pChEMBL 5.070000171661377)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: GSNRZPKLEWMHHM-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 10495.42 nM (pChEMBL 4.980000019073486)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): COc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RDBVQLRPLJFYBG-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 387.4, ALogP 0.06, HBA 10, HBD 4, PSA 134.78, QED 0.46
Compound (SMILES): COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: LZNPQLJNXKVMMY-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 7194.49 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.4, ALogP 0.06, HBA 10, HBD 4, PSA 134.78, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AZANWIPPJBCRNE-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 9289.66 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.26, ALogP 1.36, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YTGJDPGPAIIYQO-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 14288.94 nM (pChEMBL 4.840000152587891)
Descriptors: MW 426.26, ALogP 1.36, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)c1
InChIKey: YKDDUEGSPYGUDM-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.42, ALogP 0.07, HBA 11, HBD 4, PSA 144.01, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YMMKPOCQTLPIRC-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8203.52 nM (pChEMBL 5.090000152587891)
Descriptors: MW 393.35, ALogP 0.33, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): CCCCCCCCCCCCNc1c(Cc2ccccc2C)c(=O)oc2ccccc12
InChIKey: RTKMWBRWDLJYBM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at ER assessed as enhancement of estrogen response element-driven gene transactivation in MVLN cells after 24 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.64, ALogP 8.03, HBA 3, HBD 1, PSA 42.24, QED 0.21
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)c(O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HKUVZSKOMPUWSJ-LSCFUAHRSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of AMPK alpha1/AMPKbeta1/AMPKgamma1 (unknown origin) using SAMS peptide as substrate incubated for 20 mins in presence of [gamma-32P]ATP by scintillation counter analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.37, ALogP -0.54, HBA 11, HBD 6, PSA 166.01, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SGEXQCXUFHPEJQ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 425.37, ALogP 1.07, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1
InChIKey: BNTMUQHWJSORQO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.47, ALogP 4.16, HBA 5, HBD 2, PSA 84.34, QED 0.48
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCCNc2ccccn2)cc1
InChIKey: JNJNTZUNBGRNAA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.4, ALogP 3.54, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CNc1cccc(CCOc2ccc(C3CC3CC(=O)O)cc2)n1
InChIKey: XWRTZPXJAOUAPR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 326.4, ALogP 3.32, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1F
InChIKey: LNCJYAZJFUDHSC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.41, ALogP 3.92, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(O)c1
InChIKey: FCUCMIIVLCLREX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)nc1
InChIKey: OKDFDEMTBGQHLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.42, ALogP 3.03, HBA 5, HBD 2, PSA 84.34, QED 0.8
Compound (SMILES): O=C(O)CCC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)nc1
InChIKey: RACKESAPXGJXEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.45, ALogP 3.42, HBA 5, HBD 2, PSA 84.34, QED 0.74
Compound (SMILES): O=C(O)CCC1CC1c1ccc(OCc2ccc3c(n2)NCCC3)cc1
InChIKey: ZLQCBMOQODJIPC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.43, ALogP 3.99, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): O=C(O)CC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: OCTQRAGMJGKHHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CCC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: ALPCCUVICZDBAU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.46, ALogP 4.03, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): CC1(C)[C@H](c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)[C@@H]1CC(=O)O
InChIKey: FPSTULSQRYACMJ-PZJWPPBQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Cl)Cl
InChIKey: DGHLGBHZIKLZQQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.32, ALogP 4.42, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Br)Br
InChIKey: ITGKMDQIQJNXCY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 510.23, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): O=C(O)CC1(c2ccccc2)CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: NBJXZASLJVKFNT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 428.53, ALogP 4.96, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): CC1(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)CC1CC(=O)O
InChIKey: QWFBDKQUFNWYSN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 366.46, ALogP 3.81, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Oc1ccc(-c2ccc(-c3nnn[nH]3)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: PDARTFMCIDMTES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 PTP by fluorescence spectroscopy
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.92, ALogP 5.36, HBA 4, HBD 2, PSA 74.69, QED 0.61
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)c(Cl)c2)S1
InChIKey: CLYLAPYROSOQCD-AQHIEDMUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 PTP by fluorescence spectroscopy
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466, ALogP 6.5, HBA 4, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: NIUGYYNSDFVJFJ-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.23, ALogP 1.9, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: QDZVXONVFRIVPN-VAWYXSNFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): OC[C@H]1C[C@](O)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)O1
InChIKey: XXJIUIJJTWMURB-ZACQAIPSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.22, ALogP 3.7, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): OC[C@H]1C[C@](O)(c2ccccc2Cl)[C@@H](c2ccccc2Cl)O1
InChIKey: SCAKDJFKHIJTNR-LQAWEQHXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 339.22, ALogP 3.7, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): OC[C@H]1C[C@](O)(c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)O1
InChIKey: PKQIINYYWQVQMM-ZACQAIPSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 306.31, ALogP 2.67, HBA 3, HBD 2, PSA 49.69, QED 0.92
Compound (SMILES): COc1ccc([C@H]2O[C@@H](CO)C[C@]2(O)c2ccc(OC)cc2)cc1
InChIKey: WZFCMGRPDNADRU-QRVBRYPASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 330.38, ALogP 2.41, HBA 5, HBD 2, PSA 68.15, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2O[C@@H](CO)C[C@]2(O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: JCFNNKJKTGOFNG-LZQZEXGQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.51, ALogP 1.2, HBA 7, HBD 2, PSA 117.97, QED 0.74
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: QLFKLOBXDDGAQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.78, ALogP 5.9, HBA 4, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: GGJLRNSPAGCZKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.78, ALogP 5.9, HBA 4, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: XIGDSDXHJVSFBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 358.45, ALogP 3.94, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: KTHRWPCGPDGGSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.24, ALogP 5.47, HBA 4, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NN3CCCCC3)nc2-c2ccc(C)cc2)cc1
InChIKey: CLAIXBYIEGGFDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.5, ALogP 4.56, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NN3CCCCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: CKIMQGCGMNRLMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.5, ALogP 3.96, HBA 6, HBD 1, PSA 76.58, QED 0.65
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: FBMFLCCMSCORDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.34, ALogP 5.25, HBA 4, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccccc2Cl)c(-c2ccccc2Cl)n1
InChIKey: SELNPJHTVVHETF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 427.34, ALogP 5.25, HBA 4, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)c1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: MVJXAVCGHLLTTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.25, ALogP 6.4, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NC3CCCCC3)nc2-c2ccc(C)cc2)cc1
InChIKey: XMYWOFZJZKASQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.51, ALogP 5.49, HBA 3, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NC3CCCCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: HOAIFTWDCHXJRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.51, ALogP 4.89, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: FDSVRRAVMKJSOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.35, ALogP 6.18, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: VYMXAIGTLQIBJQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 592.65, ALogP 3.43, HBA 8, HBD 4, PSA 160.84, QED 0.13
Compound (SMILES): O=C(NC1CCCCC1)c1cnc(-c2ccccc2Cl)c(-c2ccccc2Cl)n1
InChIKey: BXRSYUFMJUGANE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.35, ALogP 6.18, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: KAUOFSPAZHOZNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 620.7, ALogP 4.21, HBA 8, HBD 4, PSA 160.84, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: WQEXKULWDFFZMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.41, ALogP 5.06, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)Nc3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: AKCXCZPEESTMSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 379.46, ALogP 5.68, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: TYCNNHYQIMKBSE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 214.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 648.76, ALogP 4.99, HBA 8, HBD 4, PSA 160.84, QED 0.09
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: YOWUFRPYSNTMAB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 662.78, ALogP 5.38, HBA 8, HBD 4, PSA 160.84, QED 0.08
Compound (SMILES): COc1ccc(-c2ncc(C(=O)Nc3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: DSSMWRUERDOSAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.46, ALogP 5.08, HBA 5, HBD 1, PSA 73.34, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: ZVKRWCLJXKVUHA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 676.81, ALogP 5.77, HBA 8, HBD 4, PSA 160.84, QED 0.07
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: QHIJQKXKXDZQEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.3, ALogP 6.37, HBA 3, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: MQMONLGSMOKNDI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 24.17 nM (pChEMBL 7.619999885559082)
Descriptors: MW 690.84, ALogP 6.16, HBA 8, HBD 4, PSA 160.84, QED 0.06
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: KKSMUGCWBYJZHM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 25.45 nM (pChEMBL 7.590000152587891)
Descriptors: MW 718.89, ALogP 6.94, HBA 8, HBD 4, PSA 160.84, QED 0.05
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(-c2ccccc2Cl)c(-c2ccccc2Cl)n1
InChIKey: OTQMQCJNTMMDQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.3, ALogP 6.37, HBA 3, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): CCCCCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: XRYIVQBJVKPLSD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 346.43, ALogP 3.2, HBA 4, HBD 2, PSA 80.42, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCCOC(=O)c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: UTHHEYKEDWJWGE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 522.64, ALogP 5.6, HBA 6, HBD 2, PSA 106.72, QED 0.19
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCC(=O)NCCc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: DJSZETHZOHXEBC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 504.63, ALogP 4.63, HBA 4, HBD 4, PSA 108.24, QED 0.19
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCCCC(=O)NCCc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: KZBZGFPPEMRULN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 546.71, ALogP 5.8, HBA 4, HBD 4, PSA 108.24, QED 0.13
Compound (SMILES): NC(Cc1c(O)noc1-c1nnn(Cc2ccccc2)n1)C(=O)O
InChIKey: ZNMNDDBPIVAUGG-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 330.3, ALogP 0.04, HBA 9, HBD 3, PSA 153.18, QED 0.57
Compound (SMILES): CCCNC(=O)c1cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c1
InChIKey: ASDUQZMMSYNGOP-FBZFJNBBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant memapsin 1
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 639.86, ALogP 2.42, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): Cc1nc(CNC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1
InChIKey: HVXRCOUKAWTMKX-CXVOGFMYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 706.91, ALogP 2.81, HBA 9, HBD 5, PSA 200.04, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: VBTSWTACQXLTDG-MOBIUZRASA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant memapsin 1
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 687.9, ALogP 3.21, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: BJOCXJJVELLFKM-LLWRDSBASA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant memapsin 1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 701.93, ALogP 3.77, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](CO)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: GUIKWSZIYUANFW-KKESWQSKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant memapsin 1
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 717.93, ALogP 2.74, HBA 8, HBD 6, PSA 194.24, QED 0.14
Compound (SMILES): Cc1nc(C(C)NC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1
InChIKey: RRHAZHLISKDKSA-QEOYOADQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 720.93, ALogP 3.38, HBA 9, HBD 5, PSA 200.04, QED 0.16
Compound (SMILES): CS[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: MNOHGPTZCIGJAF-SLOMUXTRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1565.31
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(Br)o1
InChIKey: VGONJXTWHVKZHB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): CS[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: MNOHGPTZCIGJAF-NNRJBHNWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1565.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1
InChIKey: WYLBFGSFUXMEGS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Escherichia coli AmpC beta lactamase using relaxed assay conditions in presence of 0.00001% Triton X-100 detergent
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.46, ALogP 6.01, HBA 7, HBD 3, PSA 135.95, QED 0.24
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(F)c1F
InChIKey: KVUNDLUZGWMUCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Escherichia coli AmpC beta lactamase using relaxed assay conditions in presence of 0.00001% Triton X-100 detergent
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.31, ALogP 4.35, HBA 4, HBD 2, PSA 80.57, QED 0.49
Compound (SMILES): c1cnc2[nH]ccc2c1
InChIKey: MVXVYAKCVDQRLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 > 667000 nM (pChEMBL 3.1760001182556152)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Escherichia coli AmpC beta lactamase using relaxed assay conditions in presence of 0.00001% Triton X-100 detergent
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: SZPPQFARTYXRKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against Human Androgen receptor expressed in CV-1 cells
Measurement: IC50 = 7481 nM (pChEMBL 5.130000114440918)
Descriptors: MW 296.29, ALogP 3.86, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3
InChIKey: HCKPGGWJHITMIS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 270.21, ALogP 2.35, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: KTEIFNFDVGVKDC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.24, ALogP 2.38, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NC1CC(=O)NCCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3N(C2)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: MHFMUYCJCSUWNC-BKIWGLARSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 991.16, ALogP 1.07, HBA 10, HBD 9, PSA 302.78, QED 0.1
Compound (SMILES): CCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: RZXFACZHKGAOSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.26, ALogP 2.77, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NPFHMLKIPLUNCB-CQPWUTEUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 971.17, ALogP 0.93, HBA 10, HBD 10, PSA 311.57, QED 0.12
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCC)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YJSCYTGISHMZRZ-YARXSHIWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 931.11, ALogP 0.15, HBA 10, HBD 10, PSA 311.57, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PCGQXGZEUOKRTI-UFBDBFPOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.08, ALogP -1.77, HBA 11, HBD 11, PSA 354.66, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WHBPPOWTUUXTPO-UFBDBFPOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 947.06, ALogP -1.17, HBA 11, HBD 11, PSA 348.87, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ITSLPEXBHSKVAT-YARXSHIWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.12, ALogP -0.91, HBA 11, HBD 11, PSA 337.59, QED 0.08
Compound (SMILES): CCCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: YEEZJFNRRUIYNH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.29, ALogP 3.16, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): CC(C)CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: MVZNSDSUUGFESY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.32, ALogP 3.4, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC(C)(C)N1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: CPGUJERDXYYCGN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F
InChIKey: DKTPAKMQCCCINA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP 3.31, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1
InChIKey: HDJRNXPOUGPQHH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.3, ALogP 3.16, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3Cc1ccccc1
InChIKey: MOROQHBVBKVSID-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 360.33, ALogP 3.95, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): CC1CN(C)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: SCCOVQTYXODQJX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 298.26, ALogP 2.76, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: PLVSLGFGXYLLNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CCC1CN(C)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: BMFVUFSXGVILAJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.29, ALogP 3.15, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCC1CN(CC)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: LLGNUOUFJSRIQB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CCC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: IQQRIPUVKLNOMK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1
InChIKey: GOAWAIWPXRSCFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 284.24, ALogP 2.74, HBA 3, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): CCN1c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2OCC1C
InChIKey: HDRGFAQXTKVBGE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 312.29, ALogP 3.15, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccccc2c1=O
InChIKey: OYNURZXTLNNKAP-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 2.24, HBA 6, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC
InChIKey: TVOBMQIZLQHIGU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1
InChIKey: YAQFNSNOLMJAPU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.33, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cccc(F)c2c1=O
InChIKey: QPRAFCFDOZPSSH-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.42, ALogP 2.38, HBA 6, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1
InChIKey: WHDBVRBJWGZQAF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.36, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(F)cc2c1=O
InChIKey: XMOSOHDOZCRMML-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.42, ALogP 2.38, HBA 6, HBD 1, PSA 87.94, QED 0.76