lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(=O)NO)cc1
InChIKey: HFHTVKBHBHGTOX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 458.52, ALogP 4.57, HBA 4, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): CCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: CNZKBSAJCJTNDZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 403.45, ALogP 6.16, HBA 4, HBD 3, PSA 65.62, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1Cl
InChIKey: UDDSDTZODJGTEZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.85, ALogP 5.8, HBA 4, HBD 3, PSA 65.62, QED 0.41
Compound (SMILES): CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1Cl
InChIKey: IEGRVLKSKLLSLS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.91, ALogP 6.67, HBA 4, HBD 3, PSA 65.62, QED 0.34
Compound (SMILES): Cn1c(-c2ccc(O)cc2Cl)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: FWLMEBQTURCNKG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.85, ALogP 5.8, HBA 4, HBD 3, PSA 65.62, QED 0.41
Compound (SMILES): CCCn1c(-c2ccc(O)cc2Cl)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: LFOFECBYKALMAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 419.91, ALogP 6.67, HBA 4, HBD 3, PSA 65.62, QED 0.34
Compound (SMILES): CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1
InChIKey: BNZOGUSBIKJSRJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 403.45, ALogP 6.16, HBA 4, HBD 3, PSA 65.62, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIKey: CFZYNCYGOLEYSU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.39, ALogP 5.42, HBA 4, HBD 3, PSA 65.62, QED 0.44
Compound (SMILES): COC(=O)/C=C/C(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JILUINOXHPIHFM-RDYFDFNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membrane
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.49, ALogP 1.81, HBA 8, HBD 1, PSA 102.37, QED 0.53
Compound (SMILES): COC(=O)CCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: VJJQYZRXRRIJIU-XELASAAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 454.52, ALogP 1.6, HBA 7, HBD 2, PSA 105.17, QED 0.63
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: WTWXYJSBRDPEQS-GDAFCXFGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membrane
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 494.59, ALogP 2.21, HBA 7, HBD 2, PSA 97.33, QED 0.46
Compound (SMILES): COC(=O)/C=C/C(=O)NC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HGWDEKWYGAVQDF-XMSMROCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membrane
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 508.62, ALogP 2.46, HBA 7, HBD 2, PSA 97.33, QED 0.43
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1NC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MKPRSYPYTIHVPA-LLGIIEGRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 512.65, ALogP 4.2, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: VUBGOJHJGFQVIC-VEDZNKNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membrane
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 526.68, ALogP 4.45, HBA 5, HBD 2, PSA 71.03, QED 0.52
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: QZDANAWJLUZBMD-RDYFDFNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 452.51, ALogP 1.38, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): c1ccc2c(NCCCn3ccnc3)nnc(NCCCn3ccnc3)c2c1
InChIKey: UJJHMFSKYROBLB-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 in human erythrocytes by spectrophotometry
Measurement: IC50 = 65980 nM (pChEMBL 4.179999828338623)
Descriptors: MW 376.47, ALogP 3.03, HBA 8, HBD 2, PSA 85.48, QED 0.41
Compound (SMILES): Clc1nnc(NCCCn2ccnc2)c2ccccc12
InChIKey: PEDMHJXYRFPUDU-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 in human erythrocytes by spectrophotometry
Measurement: IC50 = 83120 nM (pChEMBL 4.079999923706055)
Descriptors: MW 287.75, ALogP 2.98, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): Clc1nnc(NCCc2c[nH]cn2)c2ccccc12
InChIKey: WPXNANUCGLDPBY-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 in human erythrocytes by spectrophotometry
Measurement: IC50 = 71460 nM (pChEMBL 4.150000095367432)
Descriptors: MW 273.73, ALogP 2.66, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1cn([C@H]2CCCN([C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O
InChIKey: SXYGLXXKMZTVNB-XUZZJYLKSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Inhibition of human thymidylate kinase assessed as effect on ATP production by Escherichia coli DdlA and Malachite green reagent based assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 584.51, ALogP 5.91, HBA 6, HBD 2, PSA 104.63, QED 0.36
Compound (SMILES): CCC(C)(C)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
InChIKey: OOIGDEFCNHECCO-WIOPSUGQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Inhibition of human thymidylate kinase assessed as effect on ATP production by Escherichia coli DdlA and Malachite green reagent based assay
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 554.09, ALogP 6.19, HBA 6, HBD 2, PSA 104.63, QED 0.33
Compound (SMILES): CCCCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
InChIKey: NBIFTJOTVIZGJA-WIOPSUGQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Inhibition of human thymidylate kinase assessed as effect on ATP production by Escherichia coli DdlA and Malachite green reagent based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 584.51, ALogP 6.06, HBA 6, HBD 2, PSA 104.63, QED 0.28
Compound (SMILES): Cc1ccc2c(n1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: BBYVQBNYXZIDGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 358.45, ALogP 2.5, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1
InChIKey: HLIMRHGQWNYSKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 344.42, ALogP 2.19, HBA 6, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(C(F)(F)F)cc2SC3)cc1
InChIKey: UIWAHXLXRURYJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
InChIKey: OEZYKWLLDKHTRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 377.88, ALogP 3.45, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: DMXTVXWEGNJBRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.46, ALogP 2.8, HBA 6, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: NNJSEFPZMRLEPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 357.46, ALogP 3.94, HBA 5, HBD 0, PSA 57.22, QED 0.71
Compound (SMILES): CC(C)(C)c1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: BTWWYEWFVRYVGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 359.48, ALogP 4.28, HBA 5, HBD 0, PSA 57.22, QED 0.69
Compound (SMILES): COCc1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: XDKQWNNOKZKCIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 347.42, ALogP 3.13, HBA 6, HBD 0, PSA 66.45, QED 0.73
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CN3CCCC3)nnc12
InChIKey: CXEDABSBOIDRFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.5, ALogP 3.58, HBA 6, HBD 0, PSA 60.46, QED 0.69
Compound (SMILES): FC(F)(F)Cc1nnc2c(Cl)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: OELKXJHZARSUDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.83, ALogP 4.87, HBA 4, HBD 0, PSA 33.43, QED 0.64
Compound (SMILES): Clc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: GLVIOTOHLKXDLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.9, ALogP 4.72, HBA 4, HBD 0, PSA 33.43, QED 0.67
Compound (SMILES): CCc1nnc2c(Cl)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: NQCVQKPFAOKLIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.86, ALogP 4.33, HBA 4, HBD 0, PSA 33.43, QED 0.71
Compound (SMILES): FC(F)(F)Cc1nnc2c(Cl)c(N3CCC(F)(c4ccccc4)CC3)ccn12
InChIKey: TUTUFABMXLXQMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 412.82, ALogP 4.95, HBA 4, HBD 0, PSA 33.43, QED 0.57
Compound (SMILES): FC(F)(F)C1(c2ccccc2)CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: QSMXXTRLUCIQSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 434.89, ALogP 5.44, HBA 4, HBD 0, PSA 33.43, QED 0.55
Compound (SMILES): Clc1c(N2CCN(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: FZNYXOKZKWFUEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 367.88, ALogP 3.66, HBA 5, HBD 0, PSA 36.67, QED 0.7
Compound (SMILES): FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: BQAVZGJJQFJSMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.45, ALogP 5.08, HBA 4, HBD 0, PSA 33.43, QED 0.61
Compound (SMILES): CCc1nnc2c(C(F)(F)F)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: PMHJRMIXYKVQTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 374.41, ALogP 4.69, HBA 4, HBD 0, PSA 33.43, QED 0.67
Compound (SMILES): CCCCc1nnc2c(C(F)(F)F)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: OVHBEKVNHLICMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.46, ALogP 5.47, HBA 4, HBD 0, PSA 33.43, QED 0.57
Compound (SMILES): FC(F)(F)c1c(N2CCC(F)(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: ZWWVHLMUJGABRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.44, ALogP 5.17, HBA 4, HBD 0, PSA 33.43, QED 0.55
Compound (SMILES): FC(F)(F)c1c(N2CCc3ccccc3C2)ccn2c(CC3CC3)nnc12
InChIKey: NHWGHJUHFDUWQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 372.39, ALogP 4.26, HBA 4, HBD 0, PSA 33.43, QED 0.69
Compound (SMILES): FC(F)(F)c1c(N2Cc3ccccc3C2)ccn2c(CC3CC3)nnc12
InChIKey: AMBUFGVLRBBGHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.37, ALogP 4.22, HBA 4, HBD 0, PSA 33.43, QED 0.7
Compound (SMILES): FC(F)(F)c1c(N2CCC(c3ccccc3)C2)ccn2c(CC3CC3)nnc12
InChIKey: KOBHXKVGKGEKFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.42, ALogP 4.69, HBA 4, HBD 0, PSA 33.43, QED 0.65
Compound (SMILES): Fc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1
InChIKey: OYQKQASXFZFMKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.43, ALogP 5.36, HBA 4, HBD 0, PSA 33.43, QED 0.52
Compound (SMILES): FC(F)(F)c1c(N2CCC(c3cccnc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: DNYZVTRSVHODOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.44, ALogP 4.48, HBA 5, HBD 0, PSA 46.32, QED 0.65
Compound (SMILES): CCc1cnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: SPMJVLCJVJYAIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.44, ALogP 4.15, HBA 4, HBD 0, PSA 44.33, QED 0.72
Compound (SMILES): CCc1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: KEMFLKMZDSDQKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.42, ALogP 3.55, HBA 5, HBD 0, PSA 57.22, QED 0.74
Compound (SMILES): CCCc1cnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: WDHVSVUHUCQYGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 344.46, ALogP 4.54, HBA 4, HBD 0, PSA 44.33, QED 0.7
Compound (SMILES): CCCc1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12
InChIKey: FUYBRODSYMQDNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.45, ALogP 3.94, HBA 5, HBD 0, PSA 57.22, QED 0.72
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC(F)(F)F)cnc12
InChIKey: PTPSHTKUQUAFTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.4, ALogP 4.69, HBA 4, HBD 0, PSA 44.33, QED 0.66
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC(F)(F)F)nnc12
InChIKey: PBDSMSNNSQQDPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2R expressed in CHO cells incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 385.39, ALogP 4.09, HBA 5, HBD 0, PSA 57.22, QED 0.68
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)O)cc(O)c2c1)Nc1ccc2cc(C(=O)O)cc(O)c2c1
InChIKey: SIWVJBJPYHPOMC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human GST-tagged PRMT-1 using GST-tagged Npl3 as substrate preincubated for 15 mins with GST-tagged Npl3 followed by enzyme and SAM addition measured after 1 hr
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 432.39, ALogP 4.44, HBA 5, HBD 6, PSA 156.19, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCCC[C@@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC
InChIKey: VRXYJHDZLJKPIN-INJOXJOKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.67, ALogP 8.96, HBA 5, HBD 0, PSA 61.83, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC[C@@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC
InChIKey: LREDRRZRDNXREO-SLGOVJDISA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 458.62, ALogP 8.18, HBA 5, HBD 0, PSA 61.83, QED 0.12
Compound (SMILES): CCCCCCCCCCCC[C@@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC
InChIKey: ZWCSIELZWHDDDD-XHCCPWGMSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 402.51, ALogP 6.62, HBA 5, HBD 0, PSA 61.83, QED 0.2
Compound (SMILES): CO[P@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1
InChIKey: JBANMOPKOHITOL-KWKYVRJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 232.17, ALogP 1.69, HBA 5, HBD 0, PSA 61.83, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C(=O)N3)cc1
InChIKey: KSHBMIHYGBWYMH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.4, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.89
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3ccccc3)ccc2NC1=O
InChIKey: HMSVJVMCNPXKSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 317.37, ALogP 2.46, HBA 3, HBD 2, PSA 78.51, QED 0.91
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2NC1=O
InChIKey: SOPPFMIUBSUFLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.38, ALogP 2.34, HBA 4, HBD 2, PSA 102.3, QED 0.89
Compound (SMILES): CN1Cc2cc(Br)ccc2NC1=O
InChIKey: FZPAKYJRNKYQBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 241.09, ALogP 2.43, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CN1Cc2cc(S(=O)(=O)N3CCCC3)ccc2NC1=O
InChIKey: JPBCSPCBFLTTPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 295.36, ALogP 1.45, HBA 3, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)CN(C)C(=O)N2
InChIKey: AUPWODYXIHOKFV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 269.33, ALogP 0.96, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): CN1Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
InChIKey: MUQCGKPYCUDNMX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 317.37, ALogP 2.46, HBA 3, HBD 2, PSA 78.51, QED 0.91
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3ccc(F)cc3Cl)ccc2NC1=O
InChIKey: FEUGZEDXLNJAIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.81, ALogP 3.26, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
InChIKey: UUNRACNDXKIFCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 331.4, ALogP 2.77, HBA 3, HBD 2, PSA 78.51, QED 0.91
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
InChIKey: TXZPMHLMPKIUGK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP by SPR method
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 347.4, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.89
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3ccccc3F)ccc2NC1=O
InChIKey: KHRKHFBEJJSXAS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 335.36, ALogP 2.6, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C(=O)N3)cc1
InChIKey: ALZVXWOIZXGRBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.4, ALogP 2.77, HBA 3, HBD 2, PSA 78.51, QED 0.91
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2NC1=O
InChIKey: SBKTWUZPWDPXJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.37, ALogP 3.48, HBA 3, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C(=O)N3)c1
InChIKey: LYBJWJIXGWVXOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 347.4, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.89
Compound (SMILES): CN(C)C(CN)c1ccccc1Cl
InChIKey: JXJCCQYPULQIKT-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Inhibition of radioligand binding to imidazole receptor 1
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 198.7, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): c1ccc(-c2ncc3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: CSZGXYBGYFNSCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OEDPHAKKZGDBEV-CQZJAECQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kappaB signaling after 24 hrs by luminescence based luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1510.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: LJUIOEFZFQRWJG-GHYFRYPYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kappaB signaling after 24 hrs by luminescence based luciferase reporter gene assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1271.85
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCS)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: CAIOFMMHDOJFQR-JJGWWSOQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Displacement of Eu-DTPA from human TLR2 expressed in SU.86.86 cells after 1 hr
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1540.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: XWTKNAKNIMXMRA-JJGWWSOQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Displacement of Eu-DTPA from human TLR2 expressed in SU.86.86 cells after 1 hr
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1493.99
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JSOFPIQYUXLJLQ-GQYCUGLJSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kappaB signaling after 24 hrs by luminescence based luciferase reporter gene assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2060.57
Compound (SMILES): C[Si](C)(C)c1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIKey: AMUXFUKEWVWFMP-OALUTQOASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.61
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: VBMSSHPBPUWMQA-UNMCSNQZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 2.94, HBA 5, HBD 0, PSA 71.33, QED 0.69
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(C3CCCCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: RBLIZQQDPZHRGB-ZCYQVOJMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.63, ALogP 4.11, HBA 5, HBD 0, PSA 71.33, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIKey: LWHMUBUYHQTDMK-SFTDATJTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.58, ALogP 2.88, HBA 8, HBD 1, PSA 118.89, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)O
InChIKey: YRFVDMSYFVWLJK-AQRCPPRCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 906.06, ALogP -4.56, HBA 13, HBD 17, PSA 451.06, QED 0.02
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: MCRFONGIRQMEHT-FLMSMKGQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 983.24, ALogP -4.81, HBA 13, HBD 21, PSA 511.54, QED 0.02
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: BKXZMXDOQRUKBY-DFXDLVLWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 915.16, ALogP -4.74, HBA 14, HBD 18, PSA 460.01, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: CMGVCQGZBHZPRG-BMGWUDNWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 912.16, ALogP -3.66, HBA 12, HBD 18, PSA 449.64, QED 0.02
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: CSEWNEAENOXTIT-FLMSMKGQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 941.2, ALogP -4.33, HBA 13, HBD 19, PSA 475.66, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WZSHFRXRUMWNDY-VJANTYMQSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 598.75, ALogP -3.26, HBA 8, HBD 12, PSA 309.31, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZRPNBIQBZKYFRG-LSBAASHUSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 711.91, ALogP -2.73, HBA 9, HBD 13, PSA 338.41, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: NTGLPRTZQVMCKO-NXBWRCJVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 938.23, ALogP -1.66, HBA 11, HBD 15, PSA 396.61, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: BJJNHCSHNBMGJY-FSLKYBNLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1164.55
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MVUYPDVYGJZNMG-CUZNLEPHSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1277.71
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-COLZCUKVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1051.39
Compound (SMILES): CN(C)C(=O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: LXCOLPFHGLYORA-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 441.58, ALogP 2.3, HBA 6, HBD 3, PSA 107.45, QED 0.63
Compound (SMILES): CC(C)(O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: GHKHMRLGFSCWHI-XKRYALBDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.58, ALogP 2.99, HBA 6, HBD 4, PSA 107.37, QED 0.55
Compound (SMILES): CC(C)Oc1nc(NC2COC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: SDGHFCUTUDEKMN-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.5, ALogP 1.74, HBA 7, HBD 3, PSA 105.6, QED 0.67
Compound (SMILES): CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: GQBVRCDDSNTLFU-POHYLCFZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.52, ALogP 2.13, HBA 7, HBD 3, PSA 105.6, QED 0.65
Compound (SMILES): CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: GQBVRCDDSNTLFU-HCBKPMGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.52, ALogP 2.13, HBA 7, HBD 3, PSA 105.6, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2COC2)nc1C1CC1
InChIKey: OSGKWGGCJCDWTB-KUJQNOKXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 384.48, ALogP 1.83, HBA 6, HBD 3, PSA 96.37, QED 0.72
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CC1
InChIKey: DFVVWZTUNUJGGE-OZEZWJEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.51, ALogP 2.22, HBA 6, HBD 3, PSA 96.37, QED 0.7
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CC1
InChIKey: DFVVWZTUNUJGGE-UTAINFFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.51, ALogP 2.22, HBA 6, HBD 3, PSA 96.37, QED 0.7
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CC1
InChIKey: ZOJFHCJUQPZETN-LEODNSDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.53, ALogP 2.61, HBA 6, HBD 3, PSA 96.37, QED 0.69
Compound (SMILES): CC(C)(CO)Nc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CC2)n1
InChIKey: SVMWDEJSOCLPLW-VNMKMBSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.52, ALogP 2.21, HBA 6, HBD 4, PSA 107.37, QED 0.58
Compound (SMILES): CC(C)(O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CC2)n1
InChIKey: RAEOZLURXVVRLY-VNMKMBSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.52, ALogP 2.21, HBA 6, HBD 4, PSA 107.37, QED 0.58
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCC1
InChIKey: ITWJZICNFXKTSL-LUXJLNKZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.53, ALogP 2.61, HBA 6, HBD 3, PSA 96.37, QED 0.69
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCC1
InChIKey: ITWJZICNFXKTSL-XTIBSVTKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 412.53, ALogP 2.61, HBA 6, HBD 3, PSA 96.37, QED 0.69
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCC1
InChIKey: SZQOXFDYAUHBOI-AKSATJCXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 by HPLC assay
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCC1
InChIKey: VVMKXWIWUUSDNV-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 474.63, ALogP 2.4, HBA 7, HBD 3, PSA 121.28, QED 0.6