lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCCCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: IKHPFDZTDRAHRJ-IGKIAQTJSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 560.75, ALogP 6.56, HBA 4, HBD 0, PSA 30.03, QED 0.41
Compound (SMILES): C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)CC4)C3=O)c(F)c2)C1
InChIKey: WVCRGGUDWOGUBV-OZXSUGGESA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 512.71, ALogP 4.52, HBA 5, HBD 0, PSA 39.26, QED 0.58
Compound (SMILES): C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)Cc5ccccc5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: JJNYCNLVKLXLOS-OZXSUGGESA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 568.68, ALogP 5.36, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc1C(F)(F)F)C2=O
InChIKey: VYZYLRONQXAQQK-FPOVZHCZSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 522.61, ALogP 3.76, HBA 5, HBD 0, PSA 56.33, QED 0.59
Compound (SMILES): C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccc6ccccc6c5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: ZMFQMLNWUFCHEL-OUTSHDOLSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 604.72, ALogP 6.58, HBA 4, HBD 0, PSA 47.1, QED 0.34
Compound (SMILES): C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccccc5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: FFMCJPBNLPAPGA-DHLKQENFSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.66, ALogP 5.43, HBA 4, HBD 0, PSA 47.1, QED 0.51
Compound (SMILES): C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccoc5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: AHOLDHVYFHBULL-REWPJTCUSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 544.62, ALogP 5.02, HBA 5, HBD 0, PSA 60.24, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC3(CCN(c4ccc(N5CC[C@H](N6CCC[C@@H]6C)C5)cc4C(F)(F)F)C3=O)CC2)cc1
InChIKey: NHSTXELYWXZEQB-UPVQGACJSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 620.74, ALogP 4.98, HBA 6, HBD 0, PSA 73.4, QED 0.45
Compound (SMILES): C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(Cc5ccco5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: SAKZWHDDNTUCCS-GMAHTHKFSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 530.64, ALogP 5.38, HBA 5, HBD 0, PSA 43.17, QED 0.52
Compound (SMILES): C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CC5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: CKMDQCQDFQXMDO-REWPJTCUSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 504.64, ALogP 5, HBA 4, HBD 0, PSA 30.03, QED 0.56
Compound (SMILES): C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: CXKLHZUCDRRWFU-DHLKQENFSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 548.69, ALogP 5.01, HBA 5, HBD 0, PSA 39.26, QED 0.52
Compound (SMILES): C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1
InChIKey: ZLTAGZKWUJRWLE-HKUYNNGSSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Radioligand Binding Assay: The compounds of this invention have been demonstrated to displace [3H]- methylhistamine radioligand binding to mammalian cell membranes expressing rhesus (Macacca Mulatta) H3 receptor. Additionally, the compounds of this invention have been demonstrated by GTPγS radioligand binding assay to inhibit rhesus H3 constitutive functional activity in cell membranes.
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 450.55, ALogP 3.87, HBA 4, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): NC1=N[C@@H](c2ccccc2Cl)CO1
InChIKey: QMVBXTOPWLYMTJ-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 196.64, ALogP 1.73, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=NC(c2ccc(Cl)cc2)CO1
InChIKey: JOFNIUCTGCVSGU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 196.64, ALogP 1.73, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=NC(c2ccccc2C(F)(F)F)CO1
InChIKey: PJVZDVMYOPCPIE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 230.19, ALogP 2.09, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): NC1=NC(c2ccc(F)cc2F)CO1
InChIKey: KARCBPLVDTUMJH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 198.17, ALogP 1.35, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): Cc1ccccc1C1COC(N)=N1
InChIKey: BWXAYUSVBSUOTI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 176.22, ALogP 1.38, HBA 3, HBD 1, PSA 47.61, QED 0.7
Compound (SMILES): NC1=N[C@@H](c2cccc(F)c2F)CO1
InChIKey: BSTOJJWFQKRLRH-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 198.17, ALogP 1.35, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=NC(c2ccc(-c3ccccc3)cc2)CO1
InChIKey: VXPAHLKILGDCAD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 238.29, ALogP 2.74, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)CO1
InChIKey: UZEUNVSLRJMQNY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 246.19, ALogP 1.97, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): NC1=NC(c2ccc(Cl)c(Cl)c2)CO1
InChIKey: HGGPGNSCBBAGJN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=NC(c2cc(F)ccc2F)CO1
InChIKey: DOHUERHYWORZTB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 198.17, ALogP 1.35, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=NC(c2cccc(Cl)c2F)CO1
InChIKey: SSJTYQRXOREPOE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 214.63, ALogP 1.87, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): NC1=NC(c2cc(Cl)ccc2F)CO1
InChIKey: YOTQXEZPGCIDKW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 214.63, ALogP 1.87, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): NC1=NC(c2ccc(Br)cc2)CO1
InChIKey: CWSFSFQMKPGYPP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 241.09, ALogP 1.84, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@H](c2ccc(-c3ccccc3)cc2)CO1
InChIKey: VXPAHLKILGDCAD-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 238.29, ALogP 2.74, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=NC(c2ccc(OCc3ccccc3)cc2)CO1
InChIKey: MDTRHXAGQTXMKT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 268.32, ALogP 2.65, HBA 4, HBD 1, PSA 56.84, QED 0.93
Compound (SMILES): NC1=N[C@@H](c2ccc(F)c(Br)c2F)CO1
InChIKey: OIWSSWASUSOGLR-ZCFIWIBFSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 277.07, ALogP 2.11, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): NC1=NC(c2ccc(-c3ccc(Cl)cc3)cc2)CO1
InChIKey: XDMSIROORZZAAB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 272.74, ALogP 3.39, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=NC(c2ccc3c(c2)OCCO3)CO1
InChIKey: WVMGCTSSZNORLT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 220.23, ALogP 0.84, HBA 5, HBD 1, PSA 66.07, QED 0.76
Compound (SMILES): NC1=NC(c2ccc3ccccc3c2)CO1
InChIKey: RJKZMEJDWXVKAC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 212.25, ALogP 2.23, HBA 3, HBD 1, PSA 47.61, QED 0.79
Compound (SMILES): NC1=NC(c2cccc3ccccc23)CO1
InChIKey: NSWHHDMJUGYABS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 212.25, ALogP 2.23, HBA 3, HBD 1, PSA 47.61, QED 0.79
Compound (SMILES): COc1ccc(C2COC(N)=N2)cc1C
InChIKey: RQUDVJFNYVOWKA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 206.25, ALogP 1.39, HBA 4, HBD 1, PSA 56.84, QED 0.8
Compound (SMILES): COc1ccc(C2COC(N)=N2)cc1Cl
InChIKey: WRENEVBKAFMEBR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 226.66, ALogP 1.73, HBA 4, HBD 1, PSA 56.84, QED 0.84
Compound (SMILES): NC1=N[C@H](c2ccc(F)cc2F)CO1
InChIKey: KARCBPLVDTUMJH-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 198.17, ALogP 1.35, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): Cc1ccccc1[C@@H]1COC(N)=N1
InChIKey: BWXAYUSVBSUOTI-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 176.22, ALogP 1.38, HBA 3, HBD 1, PSA 47.61, QED 0.7
Compound (SMILES): NC1=N[C@@H](Cc2cccc3ccccc23)CO1
InChIKey: PGUFHDMTDHNCRS-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 226.28, ALogP 2.1, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@H](Cc2ccc3ccccc3c2)CO1
InChIKey: JBOOBWYJIKVHOY-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 226.28, ALogP 2.1, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@H](Cc2ccccc2Cl)CO1
InChIKey: HTQDUYXRMMEIMU-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 210.66, ALogP 1.6, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](Cc2cccc(C(F)(F)F)c2)CO1
InChIKey: FUBMWBCUXXOJLO-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 244.22, ALogP 1.96, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): Cc1ccc(F)c(CC2COC(N)=N2)c1
InChIKey: SKWMTESEXITWPS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 208.24, ALogP 1.39, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): CC1(CCc2ccccc2)COC(N)=N1
InChIKey: ZRIPZVDLAOHCDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 204.27, ALogP 1.72, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](CCc2ccccc2)CO1
InChIKey: RWFKAYWCTYRPQU-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 190.25, ALogP 1.33, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): C[C@]1(CCc2ccccc2)COC(N)=N1
InChIKey: ZRIPZVDLAOHCDW-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 204.27, ALogP 1.72, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: AGHKCLYLZRRYHN-ONGXEEELSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 204.27, ALogP 1.89, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): NC1=NC(C2CCc3ccccc3C2)CO1
InChIKey: ZCPWMWXOWBRRRY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 216.28, ALogP 1.5, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=N[C@@H](CCc2ccc(F)cc2)CO1
InChIKey: QBQJLMZMNVIQEN-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 208.24, ALogP 1.47, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): COc1cc(CC[C@H]2COC(N)=N2)ccc1F
InChIKey: JAQIZGOGNQRXTB-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 238.26, ALogP 1.48, HBA 4, HBD 1, PSA 56.84, QED 0.86
Compound (SMILES): NC1=N[C@@H](CCc2ccc(F)cc2F)CO1
InChIKey: MKTWQYHBOHXAGW-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 226.23, ALogP 1.61, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@H](CCc2ccc(F)c(F)c2)CO1
InChIKey: XEMOBEJGNCXGEV-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 226.23, ALogP 1.61, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@H](c2ccc(Cl)c(Cl)c2)CO1
InChIKey: HGGPGNSCBBAGJN-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2cc(F)ccc2F)CO1
InChIKey: DOHUERHYWORZTB-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 198.17, ALogP 1.35, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=N[C@@H](c2ccc3ccccc3c2)CO1
InChIKey: RJKZMEJDWXVKAC-GFCCVEGCSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 212.25, ALogP 2.23, HBA 3, HBD 1, PSA 47.61, QED 0.79
Compound (SMILES): NC1=N[C@@H](c2ccc(Br)cc2)CO1
InChIKey: CWSFSFQMKPGYPP-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 241.09, ALogP 1.84, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2cc(F)c(F)cc2F)CO1
InChIKey: CDLAKKWUIAXGGU-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 216.16, ALogP 1.49, HBA 3, HBD 1, PSA 47.61, QED 0.72
Compound (SMILES): NC1=N[C@@H](c2cccc(Cl)c2F)CO1
InChIKey: SSJTYQRXOREPOE-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 214.63, ALogP 1.87, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): NC1=N[C@@H](CCc2ccccc2C(F)(F)F)CO1
InChIKey: FPNYPUSLLAZYAS-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 258.24, ALogP 2.35, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): NC1=N[C@@H](CCc2ccccc2F)CO1
InChIKey: ZXISQEFFZHWWCZ-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 208.24, ALogP 1.47, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): NC1=N[C@@H](CCc2cccc(F)c2)CO1
InChIKey: GFDWXVAGRWYGAS-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 208.24, ALogP 1.47, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): NC1=N[C@@H](CCc2cc(F)cc(F)c2)CO1
InChIKey: LAEWUNVDWSAZAH-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 226.23, ALogP 1.61, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): Cc1ccccc1CC[C@H]1COC(N)=N1
InChIKey: BTIGDORNTJKLLS-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 204.27, ALogP 1.64, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): Cc1cccc(CC[C@H]2COC(N)=N2)c1
InChIKey: ACUJTCHJGNGDMS-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 204.27, ALogP 1.64, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): Cc1ccc(CC[C@H]2COC(N)=N2)cc1
InChIKey: VRKYTEQBHSULAH-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 204.27, ALogP 1.64, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2cc(F)cc(F)c2F)CO1
InChIKey: QYYOZCKOLDWQKL-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 216.16, ALogP 1.49, HBA 3, HBD 1, PSA 47.61, QED 0.72
Compound (SMILES): NC1=N[C@@H](CCc2ccc(C(F)(F)F)cc2)CO1
InChIKey: UITQMCYWWIPNQO-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 258.24, ALogP 2.35, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): NC1=N[C@@H](CCc2cccc(C(F)(F)F)c2)CO1
InChIKey: SDSULSADMVWKDZ-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 258.24, ALogP 2.35, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): NC1=N[C@@H](c2ccccc2C(F)(F)F)CO1
InChIKey: PJVZDVMYOPCPIE-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 230.19, ALogP 2.09, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)CN1CCCC1C2
InChIKey: XSRCSDPPGHTDIE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.52, ALogP 3.82, HBA 6, HBD 0, PSA 52.29, QED 0.5
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)CN1CCCC1C2
InChIKey: BUOGVIVMZAPZIY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 445.5, ALogP 3.36, HBA 7, HBD 0, PSA 65.18, QED 0.48
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCCC1C2
InChIKey: KREGZZULLKPJOT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.49, ALogP 4.93, HBA 5, HBD 0, PSA 43.06, QED 0.42
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)CN1CCCC1C2
InChIKey: CHMUYYMSJMHMJC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 465.48, ALogP 4.33, HBA 6, HBD 0, PSA 55.95, QED 0.44
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)CN1CCCC1C2
InChIKey: VCPICRIDWUJKEP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.96, ALogP 4.62, HBA 6, HBD 0, PSA 52.29, QED 0.43
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)CN1CCCC1C2
InChIKey: ORBROWFOMROCDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.5, ALogP 4.1, HBA 6, HBD 0, PSA 52.29, QED 0.46
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CN1CCCC1C2
InChIKey: WEIMLKGZNVLBEL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.49, ALogP 3.5, HBA 7, HBD 0, PSA 65.18, QED 0.46
Compound (SMILES): CC(C)C(=O)N1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(N(C)C(=O)Oc3ccc(F)cc3)C2)CC1
InChIKey: DLDCDIAJHWHLNQ-IRPSRAIASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 544.07, ALogP 5.19, HBA 4, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(C3CCCCC3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: OLZLZVWXPZUYLD-MVSFAKPFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.12, ALogP 6.34, HBA 4, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: YMXGHHPDLYZTIW-SQHAQQRYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.95, ALogP 5.48, HBA 4, HBD 0, PSA 73.64, QED 0.48
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(N(C)C(=O)Oc3ccc(F)cc3)C2)CC1
InChIKey: FGOAMURUAOQYRB-SQHAQQRYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 516.01, ALogP 4.55, HBA 4, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCOCC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: BJTAJNDBLIZIKB-RDGATRHJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 474.96, ALogP 4.72, HBA 4, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(N(C)C(=O)Oc3ccc(F)cc3)C2)cnn1
InChIKey: JNVAGBAJJIVGHG-RDGATRHJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.94, ALogP 4.71, HBA 5, HBD 0, PSA 75.63, QED 0.54
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: ZWSAGVJBLDIRBU-RNAHPLFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.08, ALogP 5.33, HBA 4, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): Cc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nc1
InChIKey: VAKMPGKSYBTIFC-JOMNFKBKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.09, ALogP 5.91, HBA 5, HBD 0, PSA 65.98, QED 0.39
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: MAEZKCAJMRHYRI-JOMNFKBKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.07, ALogP 5.48, HBA 6, HBD 0, PSA 89.77, QED 0.4
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: ASCLKPXIARRCAB-PPTMTGTBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 575.08, ALogP 6.08, HBA 5, HBD 0, PSA 76.88, QED 0.37
Compound (SMILES): CC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nc1
InChIKey: VWLPGGSBDNIFSI-NSJVFKKDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 593.1, ALogP 5.81, HBA 6, HBD 0, PSA 83.05, QED 0.34
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(F)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: SAZDHHKXZAYNLA-VIZCGCQYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 569.05, ALogP 5.75, HBA 5, HBD 0, PSA 65.98, QED 0.39
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: XMDAOMDRRJFFPO-VIZCGCQYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 585.51, ALogP 6.26, HBA 5, HBD 0, PSA 65.98, QED 0.35
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: HQFZVSTZBLUKTQ-BVAGGSTKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 492.94, ALogP 4.87, HBA 5, HBD 0, PSA 86.53, QED 0.52
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: DEZLDTHFOYIUFB-VIZCGCQYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 619.06, ALogP 6.62, HBA 5, HBD 0, PSA 65.98, QED 0.3
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: PZIDFZKTYXHPAI-PPTMTGTBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 299.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 561.03, ALogP 7.41, HBA 3, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(N(C)C(=O)Oc4ccc(F)cc4)C3)cc2)no1
InChIKey: NJOMPEOMOUNGRE-IRPSRAIASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 549, ALogP 5.97, HBA 6, HBD 0, PSA 88.77, QED 0.31
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)nc3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: LMGPPGCBLCWVEZ-MVSFAKPFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 576.07, ALogP 5.48, HBA 6, HBD 0, PSA 89.77, QED 0.4
Compound (SMILES): COc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nn1
InChIKey: YPOYXZFXQNTAJF-RNAHPLFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 582.08, ALogP 5.01, HBA 7, HBD 0, PSA 88.1, QED 0.4
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)c2ccc(N3CCCCC3=O)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: YOKUTCWHOIVMNE-JOMNFKBKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 275.7 nM (pChEMBL 6.559999942779541)
Descriptors: MW 564.06, ALogP 6.13, HBA 4, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: SKFXOZIPSPLSBM-RNAHPLFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 556.08, ALogP 5.12, HBA 4, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: GKKGIUTUVDJKOQ-PPTMTGTBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 575.08, ALogP 5.87, HBA 5, HBD 0, PSA 76.88, QED 0.38
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(F)cn3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: BVVANLMQPZWSDC-VIZCGCQYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 569.05, ALogP 5.53, HBA 5, HBD 0, PSA 65.98, QED 0.4