lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1CC2CCC1C2)NNc1c(Cl)cncc1Cl
InChIKey: JMRRIWFHAJMHMO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.22, ALogP 3.66, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OCc3ccccc3)O2)c(=O)[nH]1
InChIKey: LKIHJXRHZYJBSG-SQWLQELKSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 556.29, ALogP 0.86, HBA 11, HBD 5, PSA 223.91, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: JTIQCURWSFQJQW-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 253.3, ALogP 0.23, HBA 4, HBD 2, PSA 83.96, QED 0.81
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)CCn1ccc(=O)[nH]c1=O
InChIKey: JSARTXVDMARNTL-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.26, HBA 4, HBD 2, PSA 83.96, QED 0.86
Compound (SMILES): CCC(CC)(CC)NC(=O)CCn1ccc(=O)[nH]c1=O
InChIKey: RDTZKZTVPGKNJK-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 281.36, ALogP 1.01, HBA 4, HBD 2, PSA 83.96, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)CCn1ccc(=O)[nH]c1=O
InChIKey: RXIUHWQCSBQDHC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.28, ALogP -0.16, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): O=C(CCn1ccc(=O)[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: NPUGSFIQOWASEH-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.42, ALogP 2.16, HBA 4, HBD 1, PSA 75.17, QED 0.7
Compound (SMILES): O=C(CCn1ccc(=O)[nH]c1=O)NC(c1ccccc1)c1ccccc1
InChIKey: BFCFQKISYAJGCY-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.39, ALogP 1.83, HBA 4, HBD 2, PSA 83.96, QED 0.71
Compound (SMILES): O=C(CCn1ccc(=O)[nH]c1=O)NCC(c1ccccc1)c1ccccc1
InChIKey: DVXWHEYKJDPMBD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.42, ALogP 1.88, HBA 4, HBD 2, PSA 83.96, QED 0.67
Compound (SMILES): O=C(CCn1ccc(=O)[nH]c1=O)NCCC(c1ccccc1)c1ccccc1
InChIKey: SSZFVASYVOKRIL-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.44, ALogP 2.27, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): O=C(CCn1ccc(=O)[nH]c1=O)N1CCC(Cc2ccccc2)CC1
InChIKey: QSLPDTRJVXNJFQ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.41, ALogP 1.41, HBA 4, HBD 1, PSA 75.17, QED 0.89
Compound (SMILES): CC(C)(NC(=O)CCn1ccc(=O)[nH]c1=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: VBZOTSGGOJSAFY-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 407.47, ALogP 1.76, HBA 5, HBD 3, PSA 104.19, QED 0.56
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)Nc1ccccc1
InChIKey: BGDOAHCQAIKPSB-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.29, ALogP 0.96, HBA 4, HBD 2, PSA 83.96, QED 0.85
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: GANUBURLFOCNRN-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 309.41, ALogP 1.65, HBA 4, HBD 2, PSA 83.96, QED 0.84
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)NCc1ccccc1
InChIKey: YPBLWOQVVYNZDV-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.32, ALogP 0.63, HBA 4, HBD 2, PSA 83.96, QED 0.82
Compound (SMILES): CC(C)(Cc1ccccc1)NC(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: RKWVCLJEOKYOGV-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.4, ALogP 1.45, HBA 4, HBD 2, PSA 83.96, QED 0.81
Compound (SMILES): CC(C)(NC(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: NBDAOENJIXBNCG-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.37, ALogP 1.37, HBA 4, HBD 2, PSA 83.96, QED 0.84
Compound (SMILES): CCC(CC)(CC)NC(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: KKNRTCMJNWQIQI-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.4, HBA 4, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)NC(c1ccccc1)c1ccccc1
InChIKey: OZGDJGXFEZAUFE-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.42, ALogP 2.22, HBA 4, HBD 2, PSA 83.96, QED 0.68
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)NCC(c1ccccc1)c1ccccc1
InChIKey: RAXILFXVFUAOGM-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.44, ALogP 2.27, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): CC(C)(NC(=O)CCCn1ccc(=O)[nH]c1=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: UCERYSPYTNHWCC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.5, ALogP 2.15, HBA 5, HBD 3, PSA 104.19, QED 0.52
Compound (SMILES): CN(CC(c1ccccc1)c1ccccc1)C(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: UQSCOWQFVPVPRU-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.47, ALogP 2.61, HBA 4, HBD 1, PSA 75.17, QED 0.64
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: MFACTHNJCQCJCZ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.46, ALogP 2.61, HBA 4, HBD 2, PSA 83.96, QED 0.66
Compound (SMILES): CC(C)(CCc1ccccc1)NC(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: BSWHNLJBFABZTG-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 343.43, ALogP 1.84, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): CC(C)(CO)NC(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: PFUHSNQPPXZIMC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.3, ALogP -0.8, HBA 5, HBD 3, PSA 104.19, QED 0.63
Compound (SMILES): CN(CC(O)(c1ccccc1)c1ccccc1)C(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: VBSCTKPLYOQPSI-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.47, ALogP 1.71, HBA 5, HBD 2, PSA 95.4, QED 0.59
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIKey: ZBQTYWZUWNJULN-NRFANRHFSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.51, ALogP 2.24, HBA 5, HBD 2, PSA 95.4, QED 0.6
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIKey: ZBQTYWZUWNJULN-OAQYLSRUSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 2.24, HBA 5, HBD 2, PSA 95.4, QED 0.6
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc(F)c1)c1cccc(F)c1
InChIKey: JPORLEGJWYFNHA-NRFANRHFSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.49, ALogP 2.52, HBA 5, HBD 2, PSA 95.4, QED 0.56
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: PANRFPTVIFAEBW-NRFANRHFSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.49, ALogP 2.52, HBA 5, HBD 2, PSA 95.4, QED 0.56
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: FLSXUPYFSAOAPO-NRFANRHFSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 502.4, ALogP 3.55, HBA 5, HBD 2, PSA 95.4, QED 0.52
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: LLGSNBHHUKRXAY-NRFANRHFSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.4, ALogP 3.55, HBA 5, HBD 2, PSA 95.4, QED 0.52
Compound (SMILES): COc1ccccc1C(O)(c1ccccc1OC)[C@@H]1CCCN1C(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: QUWROVPLURLFRE-QHCPKHFHSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.56, ALogP 2.26, HBA 7, HBD 2, PSA 113.86, QED 0.47
Compound (SMILES): COc1cccc(C(O)(c2cccc(OC)c2)[C@@H]2CCCN2C(=O)CCCn2ccc(=O)[nH]c2=O)c1
InChIKey: JWPYIIUESRRXAK-QHCPKHFHSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.56, ALogP 2.26, HBA 7, HBD 2, PSA 113.86, QED 0.47
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2C(=O)CCCn2ccc(=O)[nH]c2=O)cc1
InChIKey: WJYAGDAYKZZQTA-QHCPKHFHSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.56, ALogP 2.26, HBA 7, HBD 2, PSA 113.86, QED 0.47
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc(-c2ccsc2)c1)c1cccc(-c2ccsc2)c1
InChIKey: ARKXLHPCWZABHD-LJAQVGFWSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 597.76, ALogP 5.7, HBA 7, HBD 2, PSA 95.4, QED 0.23
Compound (SMILES): O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: BTLMGTCUERCKHI-NRFANRHFSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.51, ALogP 3.14, HBA 4, HBD 1, PSA 75.17, QED 0.64
Compound (SMILES): O=C(CCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIKey: NAZAHTMZUJXNHN-FQEVSTJZSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.48, ALogP 1.85, HBA 5, HBD 2, PSA 95.4, QED 0.64
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: NBGXNYZRJDHHHU-NRFANRHFSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.56, ALogP 1.66, HBA 6, HBD 2, PSA 112.47, QED 0.52
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2cccc(F)c2)c2cccc(F)c2)c(=O)[nH]1
InChIKey: MTEJEQAHGHQUCJ-OAQYLSRUSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 505.54, ALogP 1.94, HBA 6, HBD 2, PSA 112.47, QED 0.49
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c(=O)[nH]1
InChIKey: CRRGOGBXUQWRJM-OAQYLSRUSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 505.54, ALogP 1.94, HBA 6, HBD 2, PSA 112.47, QED 0.49
Compound (SMILES): COc1ccccc1C(O)(c1ccccc1OC)[C@H]1CCCN1S(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: YNQZRSXEOCGBHY-HSZRJFAPSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.62, ALogP 1.67, HBA 8, HBD 2, PSA 130.93, QED 0.41
Compound (SMILES): COc1cccc(C(O)(c2cccc(OC)c2)[C@H]2CCCN2S(=O)(=O)CCCn2ccc(=O)[nH]c2=O)c1
InChIKey: NYJUQSFJEVWQBR-HSZRJFAPSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase using [5-3H]dUTP as substrate after 15 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.62, ALogP 1.67, HBA 8, HBD 2, PSA 130.93, QED 0.41
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): COc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: PCAUEUWLOMHNGF-VLQCVTHLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.43, ALogP 1.46, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: QFTZJLCYYMSCKG-TWGBQZSLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 356.46, ALogP 2.02, HBA 4, HBD 4, PSA 80.92, QED 0.66
Compound (SMILES): OC[C@H]1C[C@@H](c2cccc(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZXMWWEOFNKCIIA-LILXYRQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.47, ALogP 2.33, HBA 4, HBD 4, PSA 80.92, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2OC)cc1
InChIKey: ZKRZVLWZACQQOF-FUOIXIIKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 386.49, ALogP 2.03, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): CCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2OC)cc1
InChIKey: ADAINMOCVZQXHL-LDBVRRDLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.49, ALogP 1.13, HBA 6, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): CCc1ccc(Cc2ccc(OC)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: RAYPQIFWKYQIKX-HTKBXHQZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.49, ALogP 2.03, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): CCc1ccc(Cc2ccc(OC)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: ZVSKJUCHFDRXDN-LDBVRRDLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.49, ALogP 1.13, HBA 6, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OODHRJXTEITBEQ-JQGGBATGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.52, ALogP 2.42, HBA 5, HBD 4, PSA 90.15, QED 0.57
Compound (SMILES): CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@]1(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XAZOUSZZFSQWHL-REXJZNOJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 416.51, ALogP 1.52, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCc1ccc(Cc2ccc(C)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: KEUQDWOMTXECKU-GMISPTPDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.49, ALogP 2.33, HBA 4, HBD 4, PSA 80.92, QED 0.65
Compound (SMILES): CCc1ccc(Cc2ccc(C)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: JKLWFGZQDNLBKB-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.49, ALogP 1.43, HBA 5, HBD 5, PSA 101.15, QED 0.54
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: WKVPTVMGLXDFTB-OTBWLPETSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 416.51, ALogP 2.04, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): CCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: YBDASUYOOMCJRA-ASDZUOGYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.51, ALogP 1.14, HBA 7, HBD 5, PSA 119.61, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: UUPZYAHONNHULX-CJBSCAABSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 (unknown origin) (124 to 240 residues) expressed in Escherichia coli BL21-Gold (DE3) by surface plasmon resonance assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.74, ALogP 3.14, HBA 6, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: VEBNYMXKXIIGFX-KBXRYBNXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 530.48, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.13
Compound (SMILES): COC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: MZNIJRAPCCELQX-HWKANZROSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 64190 nM (pChEMBL 4.190000057220459)
Descriptors: MW 368.34, ALogP -0.56, HBA 9, HBD 5, PSA 153.75, QED 0.27
Compound (SMILES): O=C1CCC(O)(CCOC(=O)/C=C/c2ccc(O)c(O)c2)CC1
InChIKey: FLOHNUCSNZDDJO-DUXPYHPUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.34, ALogP 1.92, HBA 6, HBD 3, PSA 104.06, QED 0.43
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: YAXTXMBBIHBGPZ-ZBBBDWFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 566.52, ALogP 2.95, HBA 12, HBD 5, PSA 189.28, QED 0.12
Compound (SMILES): CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: QWHMMEKTFNJGTI-GNBMGSNXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 594.57, ALogP 4.03, HBA 11, HBD 6, PSA 200.28, QED 0.08
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@@]12O)O[C@H](c1ccc(O)cc1)CC4
InChIKey: KVPJDVHJFGPPAB-XOHQIPOJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 23280 nM (pChEMBL 4.630000114440918)
Descriptors: MW 542.5, ALogP 3.99, HBA 10, HBD 6, PSA 166.14, QED 0.22
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O
InChIKey: KJXSIXMJHKAJOD-HUUCEWRRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): COc1cc(C(O)C(CO)Oc2ccc(/C=C\CO)cc2OC)ccc1O
InChIKey: FYEZJIXULOZDRT-ARJAWSKDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 1.89, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): C[C@]12CCC[C@@](C)(C(=O)O)[C@@H]1CCC1=CC(=O)CC[C@@H]12
InChIKey: DXXGHDAWCPTRPU-XOSAIJSUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 33260 nM (pChEMBL 4.480000019073486)
Descriptors: MW 276.38, ALogP 3.58, HBA 2, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): CC(C)CC(=O)OC(C(=O)O)C(C)C
InChIKey: SOJFCTIYHPWXGZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 202.25, ALogP 1.68, HBA 3, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C
InChIKey: FQRZOEBSTPAQBJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 363.46, ALogP 1.41, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CN(CC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: UWGODAMEDSNNHJ-AXTKMDLGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 324.87, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN(CCC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: JZIHRSHQGGBQMD-QUIJITIRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 338.9, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN(CCOCC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: KBXQOGFSLYHIJB-HXANBQKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay
Measurement: Ki = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 368.92, ALogP 3.82, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CC[18F]
InChIKey: AMQSLZSYEJWDRW-XPOMLNETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.85, ALogP 3.33, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCC[18F]
InChIKey: IZOYCGRRBKQLEO-AYBRLQTHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.88, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CC[18F]
InChIKey: GFIQRJWRMJKKCT-AXTKMDLGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 324.87, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCC[18F]
InChIKey: VASQEHCFVIZSPK-QUIJITIRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.9, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C/[125I]
InChIKey: NHXMCNVSIJECMD-BSQFXFRVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.73, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COCCCOc1ccccc1C1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NTVYWMDWZMDGMO-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.74, ALogP 2.26, HBA 7, HBD 4, PSA 140.14, QED 0.24
Compound (SMILES): COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: PVZCVLAVJVZPTI-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 549.71, ALogP 0.73, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCCOc1cccc(N2CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1.O=C(O)/C=C/C(=O)O
InChIKey: MLOLXHMIVVEZPQ-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.71, ALogP 0.73, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCCOc1ccccc1N1CC(C)(C)N(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: CCWGAQXMRKCPOK-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 577.77, ALogP 1.51, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: CCWGAQXMRKCPOK-RKSJUUMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 577.77, ALogP 1.51, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)(C)C1=O.O=C(O)/C=C/C(=O)O
InChIKey: OMNLCEYSIAIWHY-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 577.77, ALogP 1.51, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: FYNZPLCEZBFKLK-KHSUFPKSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 563.74, ALogP 1.12, HBA 8, HBD 4, PSA 160.45, QED 0.23
Compound (SMILES): COCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: UTASKTKHSRWXPN-QWGISHHCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.71, ALogP 1.07, HBA 8, HBD 4, PSA 160.45, QED 0.25
Compound (SMILES): COc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: BGFIUTWCDCVZJB-QYOLWLPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 519.69, ALogP 1.1, HBA 7, HBD 4, PSA 151.22, QED 0.32
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: RFXGUINAWHPWCJ-OFSTUUFMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 489.66, ALogP 1.09, HBA 6, HBD 4, PSA 141.99, QED 0.37
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: HUOATXOBHYGIOC-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 507.65, ALogP 1.23, HBA 6, HBD 4, PSA 141.99, QED 0.35
Compound (SMILES): Cc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: UCTCHMPKMJRYOA-QWGISHHCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 503.69, ALogP 1.4, HBA 6, HBD 4, PSA 141.99, QED 0.36
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: ZNYMJZOTYWXNEE-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 524.11, ALogP 1.75, HBA 6, HBD 4, PSA 141.99, QED 0.35
Compound (SMILES): COc1cccc(N2CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1.O=C(O)/C=C/C(=O)O
InChIKey: GTKICQLRMKLTQF-ZOQUUHPPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 519.69, ALogP 1.1, HBA 7, HBD 4, PSA 151.22, QED 0.32
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: KBBXDKOBZHNKRR-OFSTUUFMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.65, ALogP 1.23, HBA 6, HBD 4, PSA 141.99, QED 0.35
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(Cl)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: JIQCVGFMGZHWIV-OFSTUUFMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 524.11, ALogP 1.75, HBA 6, HBD 4, PSA 141.99, QED 0.35
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: INAZVWBRJGRCOZ-SUDDYEEOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.64, ALogP 1.37, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: YUGKWLQELYTPLI-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.64, ALogP 1.37, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2c(F)cccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: HYXGRDLDABFCSX-BAFOMCTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 525.64, ALogP 1.37, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)cc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: BZWPRNKJPLXTHQ-OFSTUUFMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 525.64, ALogP 1.37, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: WSEBZRDDOUOXOY-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 542.1, ALogP 1.88, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(Cl)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: GZBNKBFMHIJJJP-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human purified renin
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 558.55, ALogP 2.4, HBA 6, HBD 4, PSA 141.99, QED 0.33
Compound (SMILES): FC1(F)CCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CC1
InChIKey: ZXSYUOXJWQFKBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.5, ALogP 3.23, HBA 6, HBD 0, PSA 35.5, QED 0.82
Compound (SMILES): c1ccc(C2CCCN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)C2)cc1
InChIKey: UKXQJJDASUHIPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.62, ALogP 4.38, HBA 6, HBD 0, PSA 35.5, QED 0.75
Compound (SMILES): COC1CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: IJQMPJJDNNFMLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 365.55, ALogP 2.61, HBA 7, HBD 0, PSA 44.73, QED 0.82
Compound (SMILES): OC1CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: LSGIMSTZCFZIKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.52, ALogP 1.95, HBA 7, HBD 1, PSA 55.73, QED 0.9
Compound (SMILES): FC1CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: UUFSQJFGDUISMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.51, ALogP 2.93, HBA 6, HBD 0, PSA 35.5, QED 0.83
Compound (SMILES): CC1CN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CC(C)O1
InChIKey: BPOGPSWQWXFRCB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.55, ALogP 2.61, HBA 7, HBD 0, PSA 44.73, QED 0.82
Compound (SMILES): C1=C(c2ccccn2)CN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CC1
InChIKey: LCTRTTFIEYYPEI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.59, ALogP 3.68, HBA 7, HBD 0, PSA 48.39, QED 0.77
Compound (SMILES): C1=C(c2ncccn2)CN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CC1
InChIKey: YOXJNCOFPRKZNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.58, ALogP 3.08, HBA 8, HBD 0, PSA 61.28, QED 0.77
Compound (SMILES): C1=C(c2ccccn2)CCCN1c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: KGTSVLOKRNDHFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.59, ALogP 4.03, HBA 7, HBD 0, PSA 48.39, QED 0.76
Compound (SMILES): COC1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: MMDISRMOZJISAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.63, ALogP 3.53, HBA 8, HBD 0, PSA 57.62, QED 0.7
Compound (SMILES): OC1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: GJPYKVNDRRCAEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.61, ALogP 2.88, HBA 8, HBD 1, PSA 68.62, QED 0.8
Compound (SMILES): FC1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: GEJRQPROBMDGHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.6, ALogP 3.85, HBA 7, HBD 0, PSA 48.39, QED 0.73
Compound (SMILES): OC1(c2ncccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: WVCQFPYIAZALNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 429.59, ALogP 2.27, HBA 9, HBD 1, PSA 81.51, QED 0.79
Compound (SMILES): c1ccc(C2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)nc1
InChIKey: KLHCFRHKLZKQGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.58, ALogP 2.97, HBA 8, HBD 0, PSA 57.62, QED 0.76
Compound (SMILES): c1cnc(C2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)cn1
InChIKey: KMZJXYXFZMVEKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.57, ALogP 2.36, HBA 9, HBD 0, PSA 70.51, QED 0.75