lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: IZQIQDTXJMZGLT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.5, ALogP 1.84, HBA 11, HBD 1, PSA 155.57, QED 0.46
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5)n4)CCOCC3)cn2)cn1
InChIKey: MUUZXMSWMLAFBC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.43, ALogP 2.66, HBA 9, HBD 1, PSA 125.73, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5)n4)CCC3)cn2)cn1
InChIKey: JTQHWIVEFQFXTH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.4, ALogP 3.04, HBA 8, HBD 1, PSA 116.5, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: QMZDCIVYPQJZOK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 385.43, ALogP 3.34, HBA 8, HBD 1, PSA 116.5, QED 0.57
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5c[nH]cn5)n4)CCC3)cn2)cn1
InChIKey: AMBCZQPRTSZPKV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.38, ALogP 2.36, HBA 8, HBD 2, PSA 132.29, QED 0.57
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCCC5)n4)CCC3)cn2)cn1
InChIKey: NIQOKVZHXWVXBW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.43, ALogP 2.57, HBA 8, HBD 1, PSA 106.85, QED 0.75
Compound (SMILES): Cn1cccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)c1=O
InChIKey: NZMHNJZZTXTTRT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 401.43, ALogP 2.34, HBA 9, HBD 1, PSA 125.61, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5ccc6[nH]ncc6c5)n4)CCC3)cn2)cn1
InChIKey: RZMMYWOGWXTTOQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.44, ALogP 3.52, HBA 8, HBD 2, PSA 132.29, QED 0.46
Compound (SMILES): Cc1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)[nH]n1
InChIKey: BWJXTDQJFPUODC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 374.41, ALogP 2.67, HBA 8, HBD 2, PSA 132.29, QED 0.56
Compound (SMILES): COC(=O)c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: IHPAJABVRGGASG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.44, ALogP 2.82, HBA 10, HBD 1, PSA 142.8, QED 0.47
Compound (SMILES): CC(C)(O)c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: POHQUUOCKVNYNZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.48, ALogP 3.26, HBA 9, HBD 2, PSA 136.73, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: BUXMWBZYYYGAFS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.41, ALogP 2.91, HBA 9, HBD 1, PSA 140.29, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5Cl)n4)CCC3)cn2)cn1
InChIKey: VMGJXFZZUOBBJZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 405.85, ALogP 3.69, HBA 8, HBD 1, PSA 116.5, QED 0.51
Compound (SMILES): Cc1ncccc1-c1nc(C2(c3ccc(-c4cnc(N)nc4)nc3)CCC2)no1
InChIKey: ULTWIAJZMAADKN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 385.43, ALogP 3.34, HBA 8, HBD 1, PSA 116.5, QED 0.57
Compound (SMILES): COc1ccncc1-c1nc(C2(c3ccc(-c4cnc(N)nc4)nc3)CCC2)no1
InChIKey: MCDYCJBJAKFVBO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.43, ALogP 3.04, HBA 9, HBD 1, PSA 125.73, QED 0.54
Compound (SMILES): NC1=N[C@H](CCc2ccc(Cl)c(Cl)c2)CO1
InChIKey: XHKBMYNGNVWXGN-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 259.14, ALogP 2.64, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Cl)c(Cl)c2)CO1
InChIKey: XHKBMYNGNVWXGN-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 259.14, ALogP 2.64, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): COc1ccc([C@H]2COC(N)=N2)cc1C
InChIKey: RQUDVJFNYVOWKA-SECBINFHSA-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 206.25, ALogP 1.39, HBA 4, HBD 1, PSA 56.84, QED 0.8
Compound (SMILES): COc1ccc([C@H]2COC(N)=N2)cc1Cl
InChIKey: WRENEVBKAFMEBR-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 226.66, ALogP 1.73, HBA 4, HBD 1, PSA 56.84, QED 0.84
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Cl)cc2F)CO1
InChIKey: LOJKDSCDVGEOFV-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 242.68, ALogP 2.13, HBA 3, HBD 1, PSA 47.61, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(F)c(C(F)(F)F)c2)CO1
InChIKey: GFTKPORTZOYJCL-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 276.23, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): C[C@]1(c2ccc(Cl)c(Cl)c2)COC(N)=N1
InChIKey: ZWKHFKIXBKZZMZ-SNVBAGLBSA-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 245.11, ALogP 2.55, HBA 3, HBD 1, PSA 47.61, QED 0.83
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2)COC(N)=N1
InChIKey: VZOGKCVGSMEJJW-SNVBAGLBSA-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 210.66, ALogP 1.9, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)CO1
InChIKey: ZIKNHABPCOQEGE-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 276.23, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@H](CCc2cc(Cl)cc(Cl)c2)CO1
InChIKey: MSBXXCBNILANEK-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 259.14, ALogP 2.64, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): Cc1cc(CC[C@H]2COC(N)=N2)ccc1F
InChIKey: FFJCLICQEDHMJS-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 nM (pChEMBL 9)
Descriptors: MW 222.26, ALogP 1.78, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@H](CCc2cccc(OC(F)(F)C(F)F)c2)CO1
InChIKey: WSRYMOMUCKVRHO-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 306.26, ALogP 2.57, HBA 4, HBD 1, PSA 56.84, QED 0.82
Compound (SMILES): NC1=N[C@@H](CCc2cccc(C(F)(F)F)c2F)CO1
InChIKey: MFYNZIHIBKGCRX-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 276.23, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@H](CCc2cccc(Br)c2)CO1
InChIKey: RNNQADCXCJPTAR-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 269.14, ALogP 2.1, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Cl)c(C(F)(F)F)c2)CO1
InChIKey: MFFFAFFIOLMZQI-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 292.69, ALogP 3, HBA 3, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): NC1=N[C@@H](CCc2ccc(OC(F)(F)F)c(F)c2)CO1
InChIKey: NZNXPTSOMYOAMN-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 292.23, ALogP 2.37, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(F)c(OC(F)(F)F)c2)CO1
InChIKey: IXCSKTVDDIUWNI-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 292.23, ALogP 2.37, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): C[C@]1(c2ccc(C(F)(F)F)cc2)COC(N)=N1
InChIKey: LAPIJXRQTALRKV-SNVBAGLBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 244.22, ALogP 2.27, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): NC1=N[C@@H](CCc2cccc(Cl)c2Cl)CO1
InChIKey: MFBOULHTLIYQJW-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 259.14, ALogP 2.64, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@H](CCc2ccc(OC(F)(F)F)c(Cl)c2)CO1
InChIKey: GXZQHKBWALUDJL-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 308.69, ALogP 2.88, HBA 4, HBD 1, PSA 56.84, QED 0.93
Compound (SMILES): NC1=N[C@@H](CCc2cccc(C(F)(F)F)c2Cl)CO1
InChIKey: QQAWGMUPFNGKIF-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 nM (pChEMBL 9)
Descriptors: MW 292.69, ALogP 3, HBA 3, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): NC1=N[C@@H](c2cccc(C(F)(F)F)c2)CO1
InChIKey: JGDOMARTEQCZKN-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 230.19, ALogP 2.09, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): CC(Cc1ccccc1)[C@H]1COC(N)=N1
InChIKey: USSJBVDACSRTDB-HCCKASOXSA-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 204.27, ALogP 1.58, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](CCc2cc(C(F)(F)F)ccc2F)CO1
InChIKey: HJUCCCOOZQPCOG-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 276.23, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@H](CCc2ccncc2F)CO1
InChIKey: CYMGQIZRQNZHAM-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 209.22, ALogP 0.87, HBA 4, HBD 1, PSA 60.5, QED 0.8
Compound (SMILES): NC1=N[C@@H](CCc2cc(F)cc(C(F)(F)F)c2)CO1
InChIKey: KYJYUXJWYSDYGZ-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 nM (pChEMBL 9)
Descriptors: MW 276.23, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@H](CCc2cc(C(F)(F)F)ccc2C(F)(F)F)CO1
InChIKey: MQGPSCHAHKVWRJ-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 326.24, ALogP 3.37, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): Cc1ccc([C@@]2(C)COC(N)=N2)cc1
InChIKey: GJLHTYRFHFXECQ-LLVKDONJSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 190.25, ALogP 1.56, HBA 3, HBD 1, PSA 47.61, QED 0.73
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1ccc(Cl)cc1
InChIKey: ZMLGXVRBGWPDON-ACGXKRRESA-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 252.75, ALogP 2.94, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: IXDKFUBXESWHSL-KFJBMODSSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 218.3, ALogP 2.28, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CC(C[C@H]1COC(N)=N1)c1ccc(C(F)(F)F)cc1
InChIKey: UERYYXDHMLBIFZ-LYNSQETBSA-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 272.27, ALogP 2.91, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): NC1=N[C@@H](c2ccc(F)c(F)c2)CO1
InChIKey: DXBRIBGDRVGASN-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 198.17, ALogP 1.35, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=N[C@@H](c2cccc(Cl)c2Cl)CO1
InChIKey: LOKQFOCSTIOERP-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 = 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](c2ccc(Cl)cc2)CO1
InChIKey: JOFNIUCTGCVSGU-MRVPVSSYSA-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 196.64, ALogP 1.73, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=N[C@@H](c2cc(F)c(F)c(F)c2)CO1
InChIKey: BEKYPYLXHFMSDA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 216.16, ALogP 1.49, HBA 3, HBD 1, PSA 47.61, QED 0.72
Compound (SMILES): NC1=N[C@@H](c2ccc(F)c(Cl)c2)CO1
InChIKey: SCQARGHWYSMKOM-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 214.63, ALogP 1.87, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): NC1=N[C@@H](c2cc(F)cc(F)c2)CO1
InChIKey: MNZMVAGABNMKHX-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 198.17, ALogP 1.35, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=N[C@@H](c2cc(F)cc(Cl)c2)CO1
InChIKey: VAPQTSISBPBHFM-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 214.63, ALogP 1.87, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): C[C@]1(c2ccccc2Cl)COC(N)=N1
InChIKey: DHXYGMYUXSOEGU-SNVBAGLBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 210.66, ALogP 1.9, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1ccc(C(F)(F)F)cc1
InChIKey: LKJMDFQVVIHTTQ-ACGXKRRESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 286.3, ALogP 3.3, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): NC1=NC(c2cccc(Cl)c2)CO1
InChIKey: CYOQNBYJYMBMTG-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 196.64, ALogP 1.73, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=NC(c2cccc(Br)c2)CO1
InChIKey: POYZPSKOQKWVTE-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 241.09, ALogP 1.84, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): C[C@]1(c2cc(F)ccc2F)COC(N)=N1
InChIKey: TYMMYMILCDGLGY-SNVBAGLBSA-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 212.2, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=NC(c2cccc(F)c2)CO1
InChIKey: JKVQLTDZPQITFF-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 180.18, ALogP 1.21, HBA 3, HBD 1, PSA 47.61, QED 0.71
Compound (SMILES): NC1=NC(c2cc(Cl)cc(Cl)c2)CO1
InChIKey: GXUUTUJXIFJSJI-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2cc(Cl)ccc2F)CO1
InChIKey: YOTQXEZPGCIDKW-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 214.63, ALogP 1.87, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): NC1=N[C@@H](c2cccc(Cl)c2)CO1
InChIKey: CYOQNBYJYMBMTG-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 196.64, ALogP 1.73, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): CC(C[C@H]1COC(N)=N1)c1cccc(C(F)(F)F)c1
InChIKey: FJRDJVPBMPIAGC-LYNSQETBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 272.27, ALogP 2.91, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1cccc(C(F)(F)F)c1
InChIKey: FLXJXIDLYBOYHY-ACGXKRRESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 286.3, ALogP 3.3, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): NC1=N[C@@H](CSc2ccccc2)CO1
InChIKey: OXEGIMJKTHLUEG-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 208.29, ALogP 1.49, HBA 4, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): C[C@@]1(c2ccccc2F)COC(N)=N1
InChIKey: LDAKMDHNDJLWCB-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 194.21, ALogP 1.39, HBA 3, HBD 1, PSA 47.61, QED 0.73
Compound (SMILES): NC1=N[C@@H](c2cccc(Br)c2)CO1
InChIKey: POYZPSKOQKWVTE-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 241.09, ALogP 1.84, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2cccc(F)c2)CO1
InChIKey: JKVQLTDZPQITFF-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 180.18, ALogP 1.21, HBA 3, HBD 1, PSA 47.61, QED 0.71
Compound (SMILES): NC1=N[C@@H](c2cc(Cl)cc(Cl)c2)CO1
InChIKey: GXUUTUJXIFJSJI-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): CC(C[C@H]1COC(N)=N1)c1cc(F)cc(F)c1
InChIKey: RZZVEOAOEDLOCK-QRIDDKLISA-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 240.25, ALogP 2.17, HBA 3, HBD 1, PSA 47.61, QED 0.88
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1cc(F)cc(F)c1
InChIKey: SGBNJJRVZMBCKI-MYIOLCAUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 254.28, ALogP 2.56, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): C[C@]1(c2ccc(F)cc2F)COC(N)=N1
InChIKey: FWBMHSHIZVEAKY-SNVBAGLBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 212.2, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1ccc(F)c(F)c1
InChIKey: XRGFQKKCQUKQPE-HTLJXXAVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 254.28, ALogP 2.56, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): NC1=N[C@@H](CCc2cccc(C(F)(F)F)n2)CO1
InChIKey: YCFRRYMRHBOQIL-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 259.23, ALogP 1.75, HBA 4, HBD 1, PSA 60.5, QED 0.9
Compound (SMILES): NC1=N[C@@H](COc2ccc(F)cc2)CO1
InChIKey: SGLWWEBFYAWKDZ-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 210.21, ALogP 0.92, HBA 4, HBD 1, PSA 56.84, QED 0.81
Compound (SMILES): C[C@]1(c2ccc(C(F)(F)F)cc2F)COC(N)=N1
InChIKey: BPSDQUCJTVIYHF-SNVBAGLBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 262.21, ALogP 2.4, HBA 3, HBD 1, PSA 47.61, QED 0.79
Compound (SMILES): NC1=N[C@@H](COc2ccc(Cl)cc2)CO1
InChIKey: XUVSGHHMOHUUKU-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 226.66, ALogP 1.43, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): CC(C[C@H]1COC(N)=N1)c1ccccc1F
InChIKey: YEYSDVHCWXEBRI-GKAPJAKFSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 222.26, ALogP 2.03, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): C[C@]1(c2cccc(C(F)(F)F)c2)COC(N)=N1
InChIKey: GYMGJUGLBJIETD-SNVBAGLBSA-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 244.22, ALogP 2.27, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): Cc1cc(CC[C@H]2COC(N)=N2)ccn1
InChIKey: JRKDTZUOCUDQAN-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 205.26, ALogP 1.04, HBA 4, HBD 1, PSA 60.5, QED 0.8
Compound (SMILES): CC(C[C@H]1COC(N)=N1)c1ccc(Cl)c(Cl)c1
InChIKey: KXRFSPBCXYGLAX-NETXQHHPSA-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 273.16, ALogP 3.2, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1ccc(Cl)c(Cl)c1
InChIKey: XMAYRLAHQZHRNX-HTLJXXAVSA-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 287.19, ALogP 3.59, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1ccccc1F
InChIKey: GZWKCRUNYXAWGK-AXDSSHIGSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 236.29, ALogP 2.42, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=NC(c2ccc(F)cc2C(F)(F)F)CO1
InChIKey: AGYBSDPEKOWNTO-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 248.18, ALogP 2.23, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=NC(c2cc(Cl)ccc2C(F)(F)F)CO1
InChIKey: VLAXXDIHFBSRMC-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 264.63, ALogP 2.74, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=NC(c2ccc(Cl)cc2C(F)(F)F)CO1
InChIKey: FTJTYSRRHYGDNG-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 264.63, ALogP 2.74, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): CC1(c2c(F)ccc(F)c2F)COC(N)=N1
InChIKey: SEZNKCNQUDQPKL-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 230.19, ALogP 1.66, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): C[C@]1(CCc2ccccc2Cl)COC(N)=N1
InChIKey: LLSVHMCXUFTCAV-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 238.72, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.88
Compound (SMILES): COc1ccc(C2COC(N)=N2)c(C(F)(F)F)c1
InChIKey: ZXWXVPUCXAXYQY-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 260.21, ALogP 2.1, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): C[C@]1(c2ccc(Br)cc2)COC(N)=N1
InChIKey: PFGQJLSABMTQRX-SNVBAGLBSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 255.12, ALogP 2.01, HBA 3, HBD 1, PSA 47.61, QED 0.83
Compound (SMILES): NC1=N[C@@H](CCc2cccc(Cl)c2)CO1
InChIKey: BAEATDWNNSUWEE-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 224.69, ALogP 1.99, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=NC(c2cc(Cl)c(Cl)cc2C(F)(F)F)CO1
InChIKey: NURMUACYQKEPNP-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 299.08, ALogP 3.4, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=NC(c2ccc(Cl)cc2Cl)CO1
InChIKey: SWHZEDSONXTABY-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 nM (pChEMBL 9)
Descriptors: MW 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): C[C@]1(c2ccc(Cl)c(F)c2)COC(N)=N1
InChIKey: XWOUANKZXKRBLX-SNVBAGLBSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 228.65, ALogP 2.04, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): NC1=NC(c2ccccc2Br)CO1
InChIKey: BVSAICXBOGZIFV-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 241.09, ALogP 1.84, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2ccc(Cl)cc2C(F)(F)F)CO1
InChIKey: FTJTYSRRHYGDNG-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 264.63, ALogP 2.74, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): COc1ccc([C@H]2COC(N)=N2)c(C(F)(F)F)c1
InChIKey: ZXWXVPUCXAXYQY-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 260.21, ALogP 2.1, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): NC1=N[C@@H](c2cc(Cl)c(Cl)cc2C(F)(F)F)CO1
InChIKey: NURMUACYQKEPNP-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 299.08, ALogP 3.4, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): C[C@]1(CCc2ccc(Cl)cc2)COC(N)=N1
InChIKey: ZTUXDMGMXZTSSO-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 238.72, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.88
Compound (SMILES): C[C@]1(CCc2cccc(Cl)c2)COC(N)=N1
InChIKey: HRPWWHKNCIKCGN-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 238.72, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.88
Compound (SMILES): NC1=N[C@@H](c2ccc(F)cc2C(F)(F)F)CO1
InChIKey: AGYBSDPEKOWNTO-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 248.18, ALogP 2.23, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=NC(c2cc(F)ccc2C(F)(F)F)CO1
InChIKey: BYAVKKTXNWWVLD-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 248.18, ALogP 2.23, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1C1COC(N)=N1
InChIKey: FECIZUPKVNDSGP-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 194.21, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): CC1(c2cc(F)c(F)cc2F)COC(N)=N1
InChIKey: JOUWRNYJERTAMF-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 230.19, ALogP 1.66, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): NC1=NC(c2ccc(Br)c(F)c2)CO1
InChIKey: BBRJXTPCJDPJHK-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 259.08, ALogP 1.97, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): C[C@]1(CCc2ccc(F)cc2)COC(N)=N1
InChIKey: MWPZMRIIXBFWLD-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 222.26, ALogP 1.86, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Cl)cc2)CO1
InChIKey: ARTOGKRMVCGXGP-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 224.69, ALogP 1.99, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@H](CC2(c3ccc(Cl)cc3)CC2)CO1
InChIKey: PVGHFLGALPJLHS-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 250.73, ALogP 2.48, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): NC1=N[C@@H](c2cc(F)ccc2C(F)(F)F)CO1
InChIKey: BYAVKKTXNWWVLD-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 248.18, ALogP 2.23, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=NC(c2cc(Cl)ccc2Cl)CO1
InChIKey: KYWSDFYDLXEDRU-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): Cc1cc(C2(C)COC(N)=N2)ccc1Cl
InChIKey: KVHSPHVJKLUCGO-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 224.69, ALogP 2.21, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): NC1=N[C@@H](c2ccccc2Br)CO1
InChIKey: BVSAICXBOGZIFV-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 241.09, ALogP 1.84, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): C[C@]1(c2cc(F)cc(Cl)c2)COC(N)=N1
InChIKey: YECZZYIYWIBYHE-SNVBAGLBSA-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 228.65, ALogP 2.04, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): NC1=N[C@@H](CCc2ccccc2Cl)CO1
InChIKey: MZXYNVMHJNUMLF-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 224.69, ALogP 1.99, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): C[C@]1(c2cc(Cl)ccc2F)COC(N)=N1
InChIKey: HRJZCHBCNRFJIB-SNVBAGLBSA-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 228.65, ALogP 2.04, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): CC1(c2cc(F)c(Cl)cc2F)COC(N)=N1
InChIKey: LUIIEOPKLNNUHH-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 246.64, ALogP 2.18, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1C1COC(N)=N1
InChIKey: BPOOIRPKLKWTCK-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 210.66, ALogP 2.03, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): CC1(c2cc(F)c(F)c(F)c2)COC(N)=N1
InChIKey: BKWLTLWYHNRYMM-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 230.19, ALogP 1.66, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): Cc1cc(C2(C)COC(N)=N2)c(F)cc1Cl
InChIKey: PJQSQRBQKOZPGU-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 242.68, ALogP 2.35, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): C[C@]1(c2ccc(F)c(Cl)c2)COC(N)=N1
InChIKey: JIRFOXZZWOHFBF-SNVBAGLBSA-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 228.65, ALogP 2.04, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): Cc1cc([C@@]2(C)COC(N)=N2)ccc1Cl
InChIKey: KVHSPHVJKLUCGO-LLVKDONJSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 224.69, ALogP 2.21, HBA 3, HBD 1, PSA 47.61, QED 0.8