lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccsc1C1(c2c[nH]cn2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: PJMOMIATHPIGMU-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 204.3, ALogP 2.86, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): COC(c1c[nH]cn1)c1sccc1Br.O=C(O)/C=C/C(=O)O
InChIKey: KLTKFXOXDRNQEO-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 273.16, ALogP 2.97, HBA 3, HBD 1, PSA 37.91, QED 0.93
Compound (SMILES): CCC(c1c[nH]cn1)c1sccc1C.O=C(O)/C=C/C(=O)O
InChIKey: DYVBSBIGSSEYFC-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 206.31, ALogP 3.32, HBA 2, HBD 1, PSA 28.68, QED 0.82
Compound (SMILES): Cc1sccc1C(C)c1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: GUFFXLJFDBZOSY-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 192.29, ALogP 2.93, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc2c(Cc3c[nH]cn3)csc2c1
InChIKey: WKLQMXSLMMNTPW-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 214.29, ALogP 3.22, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cc1cscc1C(C)c1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: RFYQZGZNWZRKLZ-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 192.29, ALogP 2.93, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Cc1csc(C)c1Cc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: JZAUBZNCLZEVNJ-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 192.29, ALogP 2.68, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Clc1cc(Cc2c[nH]cn2)c(Cl)s1.O=C(O)/C=C/C(=O)O
InChIKey: MXZYSSJZLRLUML-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 233.12, ALogP 3.37, HBA 2, HBD 1, PSA 28.68, QED 0.85
Compound (SMILES): CC(C)c1cc(Cc2c[nH]cn2)c(C(C)C)s1.O=C(O)/C=C/C(=O)O
InChIKey: MEPOILNVLHUEMM-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 248.4, ALogP 4.31, HBA 2, HBD 1, PSA 28.68, QED 0.86
Compound (SMILES): CCc1cc(Cc2c[nH]cn2)c(CC)s1.O=C(O)/C=C/C(=O)O
InChIKey: AFOLDXIGCWUIFT-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 220.34, ALogP 3.19, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): Cc1cc(Cc2c[nH]cn2)c(C)s1.O=C(O)/C=C/C(=O)O
InChIKey: GEUZMJMGMVUALQ-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 192.29, ALogP 2.68, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): CCc1cscc1Cc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: DBLPZTJDYUTUDO-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 192.29, ALogP 2.62, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CC(c1c[nH]cn1)c1scc(Br)c1Br.O=C(O)/C=C/C(=O)O
InChIKey: WSYYQOJOKJAXPA-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 336.05, ALogP 4.15, HBA 2, HBD 1, PSA 28.68, QED 0.88
Compound (SMILES): Cc1csc(C(C)c2c[nH]cn2)c1C.O=C(O)/C=C/C(=O)O
InChIKey: UIBJNUZFUBLIQE-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 206.31, ALogP 3.24, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): COC(c1c[nH]cn1)c1cscc1C.O=C(O)/C=C/C(=O)O
InChIKey: JVINNBGPLBHOSG-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 208.29, ALogP 2.52, HBA 3, HBD 1, PSA 37.91, QED 0.84
Compound (SMILES): CCC(c1c[nH]cn1)c1cscc1C.O=C(O)/C=C/C(=O)O
InChIKey: ZCUOXWCRPFBVNJ-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 206.31, ALogP 3.32, HBA 2, HBD 1, PSA 28.68, QED 0.82
Compound (SMILES): CCc1sccc1Cc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: JUGOBNQGEWOXLL-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 192.29, ALogP 2.62, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Brc1cscc1Cc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: QHWQUJUMTQOVAT-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 243.13, ALogP 2.82, HBA 2, HBD 1, PSA 28.68, QED 0.86
Compound (SMILES): Cc1cscc1Cc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: CPQKGZDPUKHSSE-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 178.26, ALogP 2.37, HBA 2, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1nc(Cc2ccsc2)c[nH]1
InChIKey: TVOFNFIHOMKWAP-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 164.23, ALogP 2.06, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cc1sccc1Cc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: UKLOYANRJZFHHU-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 178.26, ALogP 2.37, HBA 2, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(=O)SCC(C)C(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIKey: XTWPTRVKDWBNBK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.4, ALogP 1.53, HBA 5, HBD 1, PSA 91.75, QED 0.84
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIKey: DLMNSSOKOOCHER-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 285.37, ALogP 1.18, HBA 4, HBD 2, PSA 74.68, QED 0.76
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.O=C(O)C1C2CCCCC2C(=O)N1C(=O)CCS
InChIKey: CYQAYAKXIISBGI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 271.34, ALogP 0.93, HBA 4, HBD 2, PSA 74.68, QED 0.75
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.O=C(O)C1C2CCCCC2CN1C(=O)CCS
InChIKey: COYZCEMBLJZXQZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 257.36, ALogP 1.41, HBA 3, HBD 2, PSA 57.61, QED 0.75
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CCOc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1OCC
InChIKey: XHVNTSIMKDQBGS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.43, ALogP 2.47, HBA 5, HBD 2, PSA 76.07, QED 0.67
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CCC(c2ccccc2)CC1
InChIKey: FBXSENKUHQSEQQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.47, ALogP 3.19, HBA 3, HBD 2, PSA 57.61, QED 0.79
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(=O)SCCC(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIKey: FHMMWQQTBKVACN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 313.38, ALogP 1.28, HBA 5, HBD 1, PSA 91.75, QED 0.84
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1C2CC3CC(C2)CC1C3.NC(CO)(CO)CO
InChIKey: DGMQYHSZIFXOOE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 311.45, ALogP 2.29, HBA 3, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CCCCC1c1ccccc1
InChIKey: ZVBAJRCGGMIRHJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.47, ALogP 3.19, HBA 3, HBD 2, PSA 57.61, QED 0.79
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.COc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CS
InChIKey: AVGSMJIQMQVZJY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 295.36, ALogP 1.6, HBA 4, HBD 2, PSA 66.84, QED 0.83
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CSCCSC1
InChIKey: BDRDLZKAELHFKP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 309.48, ALogP 1.31, HBA 5, HBD 2, PSA 57.61, QED 0.75
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)SC1CCCC1
InChIKey: ROHTUJIQRJUDCN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 277.41, ALogP 2.06, HBA 4, HBD 2, PSA 57.61, QED 0.58
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.Cc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CS
InChIKey: ZVCRNGRDQTVNIK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 279.36, ALogP 1.9, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.O=C(O)C1c2ccccc2CCN1C(=O)CCS
InChIKey: PYJWGMNNAHPULA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 265.33, ALogP 1.52, HBA 3, HBD 2, PSA 57.61, QED 0.81
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.O=C(O)C1CCc2cc(Cl)ccc2N1C(=O)CCS
InChIKey: MDWIUHHEVWVXHT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 299.78, ALogP 2.39, HBA 3, HBD 2, PSA 57.61, QED 0.84
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)CC1CCCCC1
InChIKey: ZXHBUBWNVDGWFC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 273.4, ALogP 2.05, HBA 3, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CCC(CC)N(CC(=O)O)C(=O)C(C)CS
InChIKey: CYFFCPSWEYOGLQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 247.36, ALogP 1.65, HBA 3, HBD 2, PSA 57.61, QED 0.67
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.COc1ccc(N(C(=O)C(C)CS)C(C)C(=O)O)cc1OC
InChIKey: FBJACOLJNHPYBC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.4, ALogP 2.08, HBA 5, HBD 2, PSA 76.07, QED 0.75
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(c1ccccc1)C(C)C(=O)O
InChIKey: YZGXNMIFLZBFOJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 267.35, ALogP 2.06, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.COc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1
InChIKey: UBLUBVSMBSDTGI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 283.35, ALogP 1.68, HBA 4, HBD 2, PSA 66.84, QED 0.78
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1c2cc3c(cc2CC1C(=O)O)OCO3
InChIKey: FMYSUCHMBCGMMR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 309.34, ALogP 1.32, HBA 5, HBD 2, PSA 76.07, QED 0.82
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1c2ccc(O)cc2CC1C(=O)O
InChIKey: SASZQNRVKYLJQK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.33, ALogP 1.3, HBA 4, HBD 3, PSA 77.84, QED 0.73
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1c2ccc(Cl)cc2CC1C(=O)O
InChIKey: JFEGUPYEJSVDFJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 299.78, ALogP 2.25, HBA 3, HBD 2, PSA 57.61, QED 0.84
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CCCCCCOc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1
InChIKey: AFRJHLOYVPRXPM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.48, ALogP 3.63, HBA 4, HBD 2, PSA 66.84, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIKey: NGIKZWFLDYXFHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.95, ALogP 4.19, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.Cl
InChIKey: GLWMVLJYJDOISA-FXRZFVDSSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.92, ALogP 5.21, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): Cc1[nH]cnc1CSCC/N=C(\N)NCCSCc1nccs1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: ZEFIRGOABAEIDE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.57, ALogP 2.25, HBA 6, HBD 3, PSA 91.98, QED 0.34
Compound (SMILES): Cc1[nH]cnc1CSCC/N=C(\N)NCCCc1nccs1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: ADWCSENCSOLQFW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 338.51, ALogP 1.94, HBA 5, HBD 3, PSA 91.98, QED 0.37
Compound (SMILES): C/N=C(\N)NCCSCc1nccs1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: WLOGVXQKDQSPTC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 230.36, ALogP 0.91, HBA 4, HBD 2, PSA 63.3, QED 0.45
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1.O=C(O)/C=C\C(=O)O
InChIKey: JRBWXQVZEQZDJB-VNNDMRDYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 316.34, ALogP 0.42, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=C1CC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(N2Cc3ccccc3S2)CC1
InChIKey: KYICNRRKDKUFHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 490.67, ALogP 3.86, HBA 6, HBD 0, PSA 47.1, QED 0.35
Compound (SMILES): CCCCCOc1ccc2c(c1)Cc1ccccc1C2CN.O=C(O)/C=C/C(=O)O
InChIKey: DDSNHNBLVJEQLJ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 295.43, ALogP 4.25, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): COc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.O=C(O)/C=C/C(=O)O
InChIKey: SBJYMZFLZDJYDG-SOVXRMODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: JGKFJJVJDZEWML-WVZYDNCESA-L
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 549.56, ALogP 2.63, HBA 6, HBD 5, PSA 163.29, QED 0.2
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OCC(=O)NCc2ccccc2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: JFEFAVGBHMARFH-RVVOVMNUSA-L
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 606.61, ALogP 1.75, HBA 7, HBD 6, PSA 192.39, QED 0.14
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: ACFFQEBRSIWHTE-KVHNJKJUSA-L
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 618.45, ALogP 3.94, HBA 6, HBD 5, PSA 163.29, QED 0.18
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OC2CCCCO2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: BNHNZRZEQKNCMO-ZGVHIHLXSA-L
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 543.55, ALogP 1.96, HBA 7, HBD 5, PSA 172.52, QED 0.21
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OCC(=O)O)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: ZWUBZNUASQKZLZ-JRDBOWRPSA-L
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 517.47, ALogP 0.52, HBA 7, HBD 6, PSA 200.59, QED 0.17
Compound (SMILES): CCOP(=O)(O)N[C@H](C(=O)NC(Cc1ccc(OCC(=O)NC(CCCCN)C(=O)[O-])cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: RKRLUAMNNMIZJA-FYLVQBCDSA-L
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 645.65, ALogP 0.13, HBA 9, HBD 8, PSA 255.71, QED 0.06
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: UAWBDVXPQHGNRA-WWHGIWDPSA-L
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 696.74, ALogP 3.66, HBA 7, HBD 5, PSA 183.6, QED 0.11
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: BRJXOAXKWKKGJK-NHDCPNEFSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for inhibitory activity against alpha-glucosidase.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 580.89
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIKey: LALFOYNTGMUKGG-BGRFNVSISA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc5ccccc5c4)n[nH]c3C2(C)C)CC1
InChIKey: ITRNHZPVFGOWGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.54, ALogP 3.73, HBA 4, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: YRCDSVXMWSVKQF-TZYMYGJBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1008.88
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccncc4)n[nH]c3C2(C)C)CC1
InChIKey: GQDHKYZSKSDSNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.47, ALogP 1.98, HBA 5, HBD 2, PSA 94.22, QED 0.85
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4cccs4)n[nH]c3C2(C)C)CC1
InChIKey: JPAVVQWCECWANY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.51, ALogP 2.64, HBA 5, HBD 2, PSA 81.33, QED 0.85
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccsc4)n[nH]c3C2(C)C)CC1
InChIKey: YYOQLHOTDBEPGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.51, ALogP 2.64, HBA 5, HBD 2, PSA 81.33, QED 0.85
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccco4)n[nH]c3C2(C)C)CC1
InChIKey: JKLNMYJBWWAZSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.44, ALogP 2.17, HBA 5, HBD 2, PSA 94.47, QED 0.86
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)C4CC4)n[nH]c3C2(C)C)CC1
InChIKey: SYCCUDVKTARJAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.45, ALogP 1.68, HBA 4, HBD 2, PSA 81.33, QED 0.87
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)C4CCC4)n[nH]c3C2(C)C)CC1
InChIKey: WDHVWMXOJHHBQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.47, ALogP 2.07, HBA 4, HBD 2, PSA 81.33, QED 0.87
Compound (SMILES): CCN1CCC(C(=O)N2Cc3c(NC(=O)CC(C)C)n[nH]c3C2(C)C)CC1
InChIKey: NCSLRHGXEKHUGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.52, ALogP 2.7, HBA 4, HBD 2, PSA 81.33, QED 0.83
Compound (SMILES): CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C3CC3)CC1)C2(C)C
InChIKey: PWMQUOFEZWCTAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.53, ALogP 2.85, HBA 4, HBD 2, PSA 81.33, QED 0.81
Compound (SMILES): [3H]N(c1ccc(-c2nc3ccc(OC)cc3s2)cn1)C([3H])([3H])[3H]
InChIKey: WTPFYRRDZLLVQS-CXFMBIAKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 271.35, ALogP 3.41, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): [3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(O)cc3s2)cn1)C([3H])([3H])[3H]
InChIKey: KLYGVQJZJVAHPX-VQBNBCTGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 271.35, ALogP 3.13, HBA 5, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): [3H]N(c1ccc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H]
InChIKey: MUNSCAJTQCLVNR-CXFMBIAKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 241.25, ALogP 2.64, HBA 5, HBD 2, PSA 71.18, QED 0.72
Compound (SMILES): [3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(OC)cc3o2)cn1)C([3H])([3H])[3H]
InChIKey: ZKTVEWCZBLTWOU-VQBNBCTGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 269.3, ALogP 2.96, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): [3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H]
InChIKey: HMECLUHCEMVGIG-VQBNBCTGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 255.28, ALogP 2.66, HBA 5, HBD 1, PSA 62.39, QED 0.76
Compound (SMILES): [3H]C([3H])([3H])N(c1ncc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H]
InChIKey: IMVSIIKTEDBTKB-VQBNBCTGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 256.26, ALogP 2.06, HBA 6, HBD 1, PSA 75.28, QED 0.76
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: YKWLPIRSUICUFT-JEDNCBNOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in mouse RAW264.7 cells by Griess assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1
InChIKey: GIIJJSVNYMYHHB-RVDMUPIBSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COc1cc(Nc2ncnc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: MTMFBNKTKJENJB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 404.43, ALogP 3.93, HBA 9, HBD 2, PSA 103.31, QED 0.47
Compound (SMILES): COc1cc(Nc2ncnc(Nc3ccc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: QLHPKTYPPJIUFR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: FHDPQTHZTKXVCW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: OQZLCEIUKFMPCK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 402.45, ALogP 5.14, HBA 7, HBD 2, PSA 77.53, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc4ccccc4nc3C)n2)cc(OC)c1OC
InChIKey: RVAHRFFGUGBBIN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 417.47, ALogP 4.85, HBA 8, HBD 2, PSA 90.42, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N(C)c3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: NLRRRNUODSXMMS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.47, ALogP 4.56, HBA 8, HBD 1, PSA 81.63, QED 0.47
Compound (SMILES): COc1cc(Nc2nccc(Oc3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: PIARASAQARBJMG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 404.43, ALogP 4.59, HBA 8, HBD 1, PSA 87.62, QED 0.48
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc4ccccc4cn3)n2)cc(OC)c1OC
InChIKey: CWYKWONCBMPHGJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4ncccc4c3)n2)cc(OC)c1OC
InChIKey: QZNAGOWOUWHEEI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4nccnc4c3)n2)cc(OC)c1OC
InChIKey: KUUPDPUKVLILKM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.43, ALogP 3.93, HBA 9, HBD 2, PSA 103.31, QED 0.47
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4cn[nH]c4c3)n2)cc(OC)c1OC
InChIKey: SAAKKJZLPDZALH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 392.42, ALogP 3.87, HBA 8, HBD 3, PSA 106.21, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc(OC)c1OC
InChIKey: PPZAVOQOWCQKAL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.42, ALogP 3.87, HBA 8, HBD 3, PSA 106.21, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4nc[nH]c4c3)n2)cc(OC)c1OC
InChIKey: WTEXDEQWHXZJPA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.42, ALogP 3.87, HBA 8, HBD 3, PSA 106.21, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4c(c3)NCC4(C)C)n2)cc(OC)c1OC
InChIKey: OKDOKFJQBSOBBG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.5, ALogP 4.69, HBA 8, HBD 3, PSA 89.56, QED 0.51
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccccn3)n2)cc(OC)c1OC
InChIKey: VBXMNDHXPKBZOQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.38, ALogP 3.38, HBA 8, HBD 2, PSA 90.42, QED 0.67
Compound (SMILES): COc1cc(Nc2nccc(Nc3cccc(OC(F)(F)F)c3)n2)cc(OC)c1OC
InChIKey: SHPWXBAPNKIFGS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in rat fibroblast cells preincubated with compound for 1 hr
Measurement: IC50 = 1651 nM (pChEMBL 5.78000020980835)
Descriptors: MW 436.39, ALogP 4.89, HBA 8, HBD 2, PSA 86.76, QED 0.52
Compound (SMILES): COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1OC
InChIKey: KKZHTAYUVGTMSF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 373.42, ALogP 4.53, HBA 7, HBD 2, PSA 81.19, QED 0.51
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1
InChIKey: WPLNQGXOVZEUGW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.42, ALogP 4.53, HBA 7, HBD 2, PSA 81.19, QED 0.51
Compound (SMILES): COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1
InChIKey: AFGXLUJVZOJZCS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.39, ALogP 4.52, HBA 6, HBD 2, PSA 71.96, QED 0.55
Compound (SMILES): COc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIKey: ABWMYRMKIDRAMI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.39, ALogP 4.52, HBA 6, HBD 2, PSA 71.96, QED 0.55
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIKey: STHVTKZXFWHACQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.36, ALogP 5.41, HBA 6, HBD 2, PSA 71.96, QED 0.47
Compound (SMILES): Clc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIKey: AAHOZWNLWKBWNN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 347.81, ALogP 5.17, HBA 5, HBD 2, PSA 62.73, QED 0.53
Compound (SMILES): COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1Cl
InChIKey: SAMIQLMBNZKNQT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.84, ALogP 5.17, HBA 6, HBD 2, PSA 71.96, QED 0.5
Compound (SMILES): c1ccc2ncc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2c1
InChIKey: XAEYGKWZJMRDKC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.47, ALogP 4.35, HBA 7, HBD 2, PSA 75.2, QED 0.52
Compound (SMILES): c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIKey: FXDWNCFVVOSWKM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.58, ALogP 5.77, HBA 7, HBD 2, PSA 75.2, QED 0.31
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1OCCCN1CCCCC1
InChIKey: NCGBXQYGYYRLOV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 484.6, ALogP 5.78, HBA 8, HBD 2, PSA 84.43, QED 0.27
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: IHXFHHOZRJEQBX-JYFHCDHNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.05, ALogP 5.05, HBA 5, HBD 1, PSA 60.03, QED 0.41
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: YMSJXXKWDBHBAF-JYFHCDHNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.6, ALogP 5.42, HBA 5, HBD 1, PSA 60.03, QED 0.37
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(F)c2)cc1
InChIKey: KHCPMKJPSZGCPW-JYFHCDHNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.59, ALogP 4.54, HBA 5, HBD 1, PSA 60.03, QED 0.45
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(C#N)c2)cc1
InChIKey: YAEAMCMSUATUKT-AHKZPQOWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 499.61, ALogP 4.27, HBA 6, HBD 1, PSA 83.82, QED 0.45
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(OC)c2)cc1
InChIKey: UIEBMEVJWGYUNB-RPLLCQBOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 504.63, ALogP 4.41, HBA 6, HBD 1, PSA 69.26, QED 0.42
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: VJEMANMMQVUJKL-RPLLCQBOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.69, ALogP 3.8, HBA 7, HBD 1, PSA 94.17, QED 0.39
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: IJLWJAZHBSUYRA-JYFHCDHNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 509.05, ALogP 5.05, HBA 5, HBD 1, PSA 60.03, QED 0.41
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccc(C#N)cc2)cc1
InChIKey: WQIFRDURNIQELA-AHKZPQOWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.61, ALogP 4.27, HBA 6, HBD 1, PSA 83.82, QED 0.45
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UXVWNNLEVYCLBG-JYFHCDHNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.6, ALogP 5.42, HBA 5, HBD 1, PSA 60.03, QED 0.37
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccc(F)cc2)cc1
InChIKey: FOLRQXWZZJQJLS-JYFHCDHNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.59, ALogP 4.54, HBA 5, HBD 1, PSA 60.03, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NC[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: CFAHUUHOKKPFNF-RPLLCQBOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.63, ALogP 4.41, HBA 6, HBD 1, PSA 69.26, QED 0.42
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccc2)cc1
InChIKey: ZUGHHZXYEFRMOQ-AZGAKELHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 474.6, ALogP 4.4, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccc2F)cc1
InChIKey: LPIOZTNBMBOJGS-WIOPSUGQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 492.59, ALogP 4.54, HBA 5, HBD 1, PSA 60.03, QED 0.45