lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: OCQQXUAEVBSCMZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.52, ALogP 4.36, HBA 3, HBD 2, PSA 49.49, QED 0.78
Compound (SMILES): CCCCCC(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: ISMQETOPKPOUMN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.55, ALogP 4.75, HBA 3, HBD 2, PSA 49.49, QED 0.66
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: YOCGHUMEFPUDSX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 386.54, ALogP 4.53, HBA 3, HBD 2, PSA 49.49, QED 0.68
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIKey: CDEAWNFIVOWFEA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 406.96, ALogP 4.87, HBA 3, HBD 2, PSA 49.49, QED 0.63
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2Br)CC1
InChIKey: JLNSPGUVBHYHJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.41, ALogP 4.98, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: ZUCAHKWKUIULAI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N2CCC(O)(c3ccccc3CN)CC2)cc1
InChIKey: FUVYDVIXWRDBRY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: ASFBQTPLOUDQLA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.4, ALogP 5.53, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: BXQWADGIJULQKY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 441.4, ALogP 5.53, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2F)c2ccccc2F)CC1
InChIKey: DJMODDBWKMZAEH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 408.49, ALogP 4.5, HBA 3, HBD 2, PSA 49.49, QED 0.65
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2cccc(F)c2)c2cccc(F)c2)CC1
InChIKey: OVMRKPFMLHSDOF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 408.49, ALogP 4.5, HBA 3, HBD 2, PSA 49.49, QED 0.65
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2Br)c2ccccc2Br)CC1
InChIKey: QWSQQNFWDKWSHF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 530.3, ALogP 5.74, HBA 3, HBD 2, PSA 49.49, QED 0.44
Compound (SMILES): NCc1ccccc1C1(O)CCN(CC2CCCCCC2)CC1
InChIKey: YFTOEXGSRXAKRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 316.49, ALogP 3.4, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): CC1(C)CCC(N2CCC(O)(c3ccccc3CN)CC2)c2ccccc21
InChIKey: OUQSULQDOMUFKO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.53, ALogP 4.24, HBA 3, HBD 2, PSA 49.49, QED 0.86
Compound (SMILES): CNCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: CIUZZWVDZRCBDX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 35.5, QED 0.49
Compound (SMILES): CCCS(=O)(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: NKLVQUALJNHRQC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 547.55, ALogP 5.9, HBA 4, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: WIFHHTCWNIKQKL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 547.55, ALogP 5.89, HBA 4, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): CNC(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: BIEVVYOAIBNIOD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 498.45, ALogP 5.5, HBA 3, HBD 3, PSA 64.6, QED 0.42
Compound (SMILES): CCNC(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: PEWJLCPHBNRFOD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 512.48, ALogP 5.89, HBA 3, HBD 3, PSA 64.6, QED 0.37
Compound (SMILES): OC1(c2ccccc2CN2CCOCC2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: RHZKHGJODXMAPM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 511.49, ALogP 5.9, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): OC1(c2ccccc2CN2CCNCC2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: ROLCHVRRPRQQIU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.51, ALogP 5.47, HBA 4, HBD 2, PSA 38.74, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: DMOYSEGTQIGQTM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 524.54, ALogP 5.81, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: RGOFVQWZORFHTD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 602.63, ALogP 5.53, HBA 5, HBD 1, PSA 64.09, QED 0.37
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: VVKGDYNXTFLKQR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 616.66, ALogP 5.92, HBA 5, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: DYJSRBZNIWQLJJ-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 671.85, ALogP 4.89, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(C)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KTRQMFTUNYZEES-BMPTZRATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 685.88, ALogP 5.2, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(OC)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YBJGTORHNOALQH-BMPTZRATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 701.88, ALogP 4.9, HBA 7, HBD 4, PSA 133.83, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: BTSVYYFWIQTHSO-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 739.85, ALogP 5.91, HBA 6, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: NONROIXFLUILLP-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 706.3, ALogP 5.54, HBA 6, HBD 4, PSA 124.6, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: VCZZEMKHLLGOGU-BMPTZRATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 685.88, ALogP 5.2, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: QDADLDKSQPFWPK-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 687.85, ALogP 4.59, HBA 7, HBD 5, PSA 144.83, QED 0.12
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: AHRNMDRWMJFRTC-WIHCDAFUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 672.84, ALogP 4.28, HBA 7, HBD 4, PSA 137.49, QED 0.15
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: LGVMUCFKYMVFOU-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 702.86, ALogP 4.78, HBA 8, HBD 4, PSA 146.72, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: UDWWUBBLCSIJEP-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 702.86, ALogP 4.78, HBA 8, HBD 4, PSA 146.72, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: RYQRKWPMUFTILJ-ZGIBFIJWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 625.78, ALogP 3.81, HBA 7, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: LDWLEXMRPVCCOM-FRXPANAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 630.76, ALogP 3.11, HBA 7, HBD 4, PSA 137.49, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YTOZVAMWOLDKNH-OYUWMTPXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 567.7, ALogP 2.42, HBA 6, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)COC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KEKYDOCMYNKFDI-OYUWMTPXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.73, ALogP 2.05, HBA 7, HBD 4, PSA 133.83, QED 0.21
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: DMBFECPHMQCGGC-UPRLRBBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 593.74, ALogP 2.81, HBA 6, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KKYXFRKWFWFPDF-FRXPANAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 630.76, ALogP 3.11, HBA 7, HBD 4, PSA 137.49, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cc(C)[nH]n1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: HEINWAWHFFDZOZ-WIIGKZCBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 633.76, ALogP 2.75, HBA 7, HBD 5, PSA 153.28, QED 0.15
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: GTUQEIQBOYMZGW-WIIGKZCBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 631.75, ALogP 2.51, HBA 8, HBD 4, PSA 150.38, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1ncc[nH]1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: GVLLHWUPELWLKF-OYUWMTPXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 619.74, ALogP 2.44, HBA 7, HBD 5, PSA 153.28, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccc1O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: UNVBTVJSVLCZTN-PKZQBKLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 646.76, ALogP 2.82, HBA 8, HBD 5, PSA 157.72, QED 0.15
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: PWINHDRBCUZSHX-JIMJEQGWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.7, ALogP 2.64, HBA 7, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CCCCS(=O)(=O)CC(NC(=O)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: HDSWAYTVBYZPAG-RSTHSURTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 622.74, ALogP 2.93, HBA 8, HBD 4, PSA 157.62, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)SC1CCOC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: FMLMGLVVGNKBJT-WGAJCZKHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 655.83, ALogP 3.52, HBA 8, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: ZWVSPRDKHNVQBX-ZGIBFIJWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 654.78, ALogP 2.15, HBA 8, HBD 5, PSA 162.93, QED 0.14
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YNOSWBMPGXOPJZ-OJDZSJEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 660.78, ALogP 3.61, HBA 8, HBD 4, PSA 146.72, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: SACCVMQJINSDGD-OJDZSJEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE expressed in HEK293 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 660.78, ALogP 3.61, HBA 8, HBD 4, PSA 146.72, QED 0.16
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: NLHSUOFVYXIUGC-ORXWAGORSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 404.39, ALogP -1.98, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): CNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PBPQOBBHDIVSFT-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.46, ALogP 0.34, HBA 12, HBD 4, PSA 152.6, QED 0.32
Compound (SMILES): CCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RWRIXGUSCOWTAI-QTQZEZTPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.49, ALogP 0.73, HBA 12, HBD 4, PSA 152.6, QED 0.31
Compound (SMILES): CNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QNEMXBBBHJLADK-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): CCNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CSZTXEWLZCFIMW-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.45, ALogP 0.12, HBA 12, HBD 4, PSA 156.26, QED 0.33
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QOUQHQPJIVDJRV-AJKMGBEJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 475.46, ALogP -0.65, HBA 14, HBD 4, PSA 178.9, QED 0.32
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LCYKPFSTUQZFII-GBUDDTMKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 460.45, ALogP -1.47, HBA 13, HBD 5, PSA 181.7, QED 0.29
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: DAAJKUPTRGODPS-FSVZYJJUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.48, ALogP -1.08, HBA 13, HBD 5, PSA 181.7, QED 0.28
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ZRLPTCCUBMDYAF-DBKKVMMFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.51, ALogP -0.69, HBA 13, HBD 5, PSA 181.7, QED 0.27
Compound (SMILES): O=C(O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: RNCQMPBQKBPUPQ-ZGOQAQPGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 447.41, ALogP -1.13, HBA 13, HBD 5, PSA 189.9, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HUBYSDJAVMTPID-BNCYDMKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 536.55, ALogP 0.1, HBA 13, HBD 5, PSA 181.7, QED 0.21
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PLHMVORQBRPVOS-BNCYDMKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 554.54, ALogP 0.24, HBA 13, HBD 5, PSA 181.7, QED 0.2
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: OHRYHPLEBPUQQU-BNCYDMKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 570.99, ALogP 0.76, HBA 13, HBD 5, PSA 181.7, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)c2cnn(-c3nc(N[C@H]4CCCO4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: NZSNQQHXVRYBPM-QVCZLDJNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 608.61, ALogP 0.28, HBA 15, HBD 5, PSA 208, QED 0.15
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cnn(-c3nc(N[C@H]4CCCO4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: FTIBWMISNBSPGI-BNCYDMKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 580.56, ALogP -0.2, HBA 14, HBD 6, PSA 219, QED 0.15
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: XNMZVFLCYIWGKD-QEPJRFBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.48, ALogP -0.66, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JXSHOKDGHBUWCG-KHTYJDQRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.51, ALogP -0.27, HBA 12, HBD 5, PSA 172.47, QED 0.31
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: KQNIKZQXSHVQCH-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.44, ALogP -0.32, HBA 12, HBD 5, PSA 180.67, QED 0.34
Compound (SMILES): NC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: UFDQVJFJDZEQQW-XWXWGSFUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.45, ALogP -0.92, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JLJZTCJMQJJETK-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.49, ALogP 0.15, HBA 13, HBD 4, PSA 169.67, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: GCCHNJBHBGZOBQ-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.43, ALogP -0.02, HBA 11, HBD 4, PSA 143.37, QED 0.46
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: FVGBWQOWJZDNIS-VIUNQPMXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.53, ALogP 0.54, HBA 13, HBD 4, PSA 169.67, QED 0.33
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QYRXVODTTSPTCR-KLBMMEQYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.47, ALogP 0.07, HBA 12, HBD 5, PSA 180.67, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC45CCC(CC4)C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: WIEQHMVCAWHWJC-HRXWTSITSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.47, ALogP 0.37, HBA 11, HBD 4, PSA 143.37, QED 0.45
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: AFCSGZQBWPLSJY-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.52, ALogP 0.54, HBA 13, HBD 4, PSA 169.67, QED 0.34
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PCYVLFCVZVITGZ-KHTYJDQRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.51, ALogP -0.27, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): Cc1ccc(Nc2nc(-n3cc(CO)cn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: FFXMREHKIUCCAM-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 453.46, ALogP 0.17, HBA 12, HBD 5, PSA 163.6, QED 0.27
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccc(C(F)(F)F)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HOXSBAHBHXSZAI-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.43, ALogP 0.88, HBA 12, HBD 5, PSA 163.6, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccccn3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: VHBCKPOOXBXORR-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 440.42, ALogP -0.75, HBA 13, HBD 5, PSA 176.49, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccncc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PIOQPIHAFHAILU-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 440.42, ALogP -0.75, HBA 13, HBD 5, PSA 176.49, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: SRIBBZYPMCZTHH-CIVUBGFFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.48, ALogP 0.41, HBA 13, HBD 5, PSA 176.49, QED 0.22
Compound (SMILES): OCc1cnn(-c2nc(Nc3cnccn3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QUYKWNNCIUPGEA-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.41, ALogP -1.35, HBA 14, HBD 5, PSA 189.38, QED 0.24
Compound (SMILES): OCc1cnn(-c2nc(Nc3ncc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JTJKCSSYQFNNON-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.47, ALogP -0.2, HBA 14, HBD 5, PSA 189.38, QED 0.21
Compound (SMILES): O=C(O)c1ccnc(Nc2nc(-n3cc(CO)cn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: CUROGMTXGMQNAS-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.43, ALogP -1.05, HBA 14, HBD 6, PSA 213.79, QED 0.18
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccc(C)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LYQNYMHCYLJLJU-UVLLPENVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.51, ALogP 0.43, HBA 12, HBD 5, PSA 172.47, QED 0.24
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JHKPUCDPSAIDJZ-UFRIGAJXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.53, ALogP 0.66, HBA 13, HBD 5, PSA 185.36, QED 0.2
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIKey: GDQQUDANFRCFMF-FQEVSTJZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CEMS529 cells assessed as effect on calcium mobilization
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.43, ALogP 3.73, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): CCN(CC)C(C)CCCNc1nccc(NCc2ccc(Cl)cc2Cl)n1.N
InChIKey: KFRLFSINCZBZEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CEMS529 cells assessed as effect on calcium mobilization
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.39, ALogP 5.32, HBA 5, HBD 2, PSA 53.08, QED 0.49
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: QSLOOQBYTWFYSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 394.56, ALogP 4.53, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: HVNNDZMWORMJPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 396.53, ALogP 3.37, HBA 5, HBD 0, PSA 34.17, QED 0.67
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)CC4)ccc32)cc1
InChIKey: BSDHAHZVUCTDKG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 430.54, ALogP 4.77, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1
InChIKey: DGCHOADTPWCGNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.54, ALogP 4.77, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(O)CC4)ccc32)cc1
InChIKey: CPILYYRWNUVSHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.56, ALogP 3.5, HBA 5, HBD 1, PSA 45.17, QED 0.71
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(CO)CC4)ccc32)cc1
InChIKey: OHIPOORSUHEFRE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 424.59, ALogP 3.75, HBA 5, HBD 1, PSA 45.17, QED 0.65
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C#N)CC4)ccc32)cc1
InChIKey: DTYOTXLNOUBXKR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 419.57, ALogP 4.28, HBA 5, HBD 0, PSA 48.73, QED 0.63
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C(F)(F)F)CC4)ccc32)cc1
InChIKey: STQJDUUWFXFIQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.56, ALogP 5.32, HBA 4, HBD 0, PSA 24.94, QED 0.52
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1
InChIKey: JXLGDCHDFPYUFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.6, ALogP 2.77, HBA 6, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1
InChIKey: ZOQAPWIJYCXCQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.51, ALogP 3.75, HBA 4, HBD 0, PSA 24.94, QED 0.7
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CC(F)(F)C4)ccc32)cc1
InChIKey: AUMQJULFKZREJZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.49, ALogP 3.99, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)C4)ccc32)cc1
InChIKey: PMTYUERLXGUADP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 416.51, ALogP 4.38, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CCNCCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
InChIKey: RBJDHCDYYMNJHT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 354.49, ALogP 3.65, HBA 4, HBD 1, PSA 33.73, QED 0.73
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
InChIKey: XVGGLWKPTSTHJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.55, ALogP 4.38, HBA 4, HBD 0, PSA 24.94, QED 0.6
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCNC4CC4)ccc32)cc1
InChIKey: CWKGVKHDADMKBI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.51, ALogP 3.79, HBA 4, HBD 1, PSA 33.73, QED 0.72
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN(C4CC4)C4CC4)ccc32)cc1
InChIKey: QTAUJHKCILRJMG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 406.57, ALogP 4.67, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CCN1CCN(CCCOc2ccc3c(c2)CN(C)CC3c2ccc(OC)cc2)CC1
InChIKey: CCXHRSBOCZSERO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.6, ALogP 3.68, HBA 5, HBD 0, PSA 28.18, QED 0.6
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)C)CC4)ccc32)cc1
InChIKey: SSRXSLUJFGLVJI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 437.63, ALogP 4.07, HBA 5, HBD 0, PSA 28.18, QED 0.58
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1
InChIKey: UESRDXOTUAFPQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.61, ALogP 3.82, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1
InChIKey: JVDZRGDMEHJMLV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.64, ALogP 4.57, HBA 6, HBD 1, PSA 48.41, QED 0.47
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1
InChIKey: LTHPEUUEWQVVRQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 496.66, ALogP 4.74, HBA 6, HBD 0, PSA 51.97, QED 0.42
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5nccs5)CC4)ccc32)cc1
InChIKey: WURDXGJSSCNLKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.66, ALogP 4.32, HBA 7, HBD 0, PSA 41.07, QED 0.45
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccncc5)CC4)ccc32)cc1
InChIKey: NLMXEWVGDSQUMB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 472.63, ALogP 4.26, HBA 6, HBD 0, PSA 41.07, QED 0.46
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)ccc32)cc1
InChIKey: WLVVWVWAWIFTAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 539.64, ALogP 5.88, HBA 5, HBD 0, PSA 28.18, QED 0.33
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1
InChIKey: DTDLOHYXZTWBHO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.58, ALogP 3.21, HBA 5, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1
InChIKey: IHQGRRRYHOHPFV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 465.64, ALogP 3.84, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1
InChIKey: OJNGRQJLBMORTD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2606 nM (pChEMBL 5.579999923706055)
Descriptors: MW 502.66, ALogP 3.84, HBA 6, HBD 0, PSA 50.18, QED 0.44
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1
InChIKey: FJZUSTRVJVXQSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.64, ALogP 3.89, HBA 6, HBD 0, PSA 58.14, QED 0.44
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CCCc2ccccc2)C1
InChIKey: JPJXVZBGYBEWQN-UIOOFZCWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 576.17, ALogP 5.78, HBA 6, HBD 0, PSA 61.68, QED 0.28
Compound (SMILES): CCN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: VKRCCXYLSZWAHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55