lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=N[C@@H](COc2ccc(Cl)c(Cl)c2)CO1
InChIKey: JQGLHKVPAXYAGG-LURJTMIESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 261.11, ALogP 2.09, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): NC1=N[C@@H](COc2cc(Cl)cc(Cl)c2)CO1
InChIKey: WAZLTOLXOXMFTC-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 261.11, ALogP 2.09, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1cccc(Cl)c1
InChIKey: WLYCXJUZCHPJSJ-ACGXKRRESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 252.75, ALogP 2.94, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): C[C@]1(c2cc(F)c(Cl)cc2F)COC(N)=N1
InChIKey: LUIIEOPKLNNUHH-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 246.64, ALogP 2.18, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=NC(c2ccc(Br)cc2Cl)CO1
InChIKey: QADWZEUFJQIKQE-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 275.53, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: IXDKFUBXESWHSL-JQWIXIFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 218.3, ALogP 2.28, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CC[C@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: IXDKFUBXESWHSL-PWSUYJOCSA-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 218.3, ALogP 2.28, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CC1(c2ccc(Cl)cc2Cl)COC(N)=N1
InChIKey: NJQKRTOOHNCEHL-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 245.11, ALogP 2.55, HBA 3, HBD 1, PSA 47.61, QED 0.83
Compound (SMILES): NC1=N[C@H](c2ccc(Cl)cc2Cl)CO1
InChIKey: SWHZEDSONXTABY-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 = 8.2 nM (pChEMBL 8.09000015258789)
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)ccc2Cl)CO1
InChIKey: KYWSDFYDLXEDRU-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 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): CC1(c2cc(Cl)ccc2Cl)COC(N)=N1
InChIKey: WAPRAWSAHFTLBN-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 245.11, ALogP 2.55, HBA 3, HBD 1, PSA 47.61, QED 0.83
Compound (SMILES): NC1=N[C@@H](c2ccc(F)c(F)c2F)CO1
InChIKey: PLIZXNZJKNYTNQ-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 216.16, ALogP 1.49, HBA 3, HBD 1, PSA 47.61, QED 0.72
Compound (SMILES): NC1=NC(c2ccc(Br)cc2C(F)(F)F)CO1
InChIKey: XMELFJRPXIQHLM-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 309.08, ALogP 2.85, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2c(F)cccc2Cl)CO1
InChIKey: JVZWSSPNAWGFPA-ZETCQYMHSA-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 2.13, HBA 3, HBD 1, PSA 47.61, QED 0.88
Compound (SMILES): C[C@]1(CCc2ccc(Cl)cc2Cl)COC(N)=N1
InChIKey: GEQIEIPJTVXHDP-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 273.16, ALogP 3.03, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): C[C@]1(c2cc(F)c(F)c(F)c2)COC(N)=N1
InChIKey: BKWLTLWYHNRYMM-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 230.19, ALogP 1.66, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): Cc1cc([C@@]2(C)COC(N)=N2)c(F)cc1Cl
InChIKey: PJQSQRBQKOZPGU-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 242.68, ALogP 2.35, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): NC1=N[C@@H](COc2ccc(Br)cc2)CO1
InChIKey: JTULFZXYLVBPQU-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 271.11, ALogP 1.54, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CC1(c2cccc(Cl)c2F)COC(N)=N1
InChIKey: RVGGAIBMRTWLOO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 228.65, ALogP 2.04, HBA 3, HBD 1, PSA 47.61, QED 0.8
Compound (SMILES): CC[C@]1(c2ccc(Cl)cc2)COC(N)=N1
InChIKey: BXMDSOIMGFAJII-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 224.69, ALogP 2.29, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): Cc1ccc(Cl)cc1[C@H]1COC(N)=N1
InChIKey: BPOOIRPKLKWTCK-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 210.66, ALogP 2.03, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=N[C@H](c2ccc(Br)cc2Cl)CO1
InChIKey: QADWZEUFJQIKQE-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 275.53, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): CC1(c2ccc(F)cc2Cl)COC(N)=N1
InChIKey: MEAQVEQVCHQBTG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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=N[C@@H](c2ccc(Br)c(F)c2)CO1
InChIKey: BBRJXTPCJDPJHK-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 259.08, ALogP 1.97, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): NC1=N[C@@H](CCc2ccccc2Br)CO1
InChIKey: JGMOBEXRNTYELK-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 269.14, ALogP 2.1, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=NC(c2ccc(Br)c(Cl)c2)CO1
InChIKey: CAUDDYUZRJCDKZ-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 275.53, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): CC[C@]1(c2ccc(Cl)c(Cl)c2)COC(N)=N1
InChIKey: HSMAEGOSHVFCIK-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 259.14, ALogP 2.94, HBA 3, HBD 1, PSA 47.61, QED 0.89
Compound (SMILES): NC1=N[C@@H](c2ccc(Br)c(Cl)c2)CO1
InChIKey: CAUDDYUZRJCDKZ-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 275.53, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@H](CCC2CCCCC2)CO1
InChIKey: COPAQTQCMKOUND-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 196.29, ALogP 2.06, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): NC1=N[C@@H](CCc2cc(Cl)ccc2Cl)CO1
InChIKey: XPHDELBLUKRTMR-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 259.14, ALogP 2.64, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): Cc1cc(F)ccc1C1COC(N)=N1
InChIKey: ZRHBQUZKGHMXNZ-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 194.21, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=N[C@@H](c2ccc(Br)cc2C(F)(F)F)CO1
InChIKey: XMELFJRPXIQHLM-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 309.08, ALogP 2.85, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1cccc(F)c1
InChIKey: PYKKVOQNJFGGGD-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 236.29, ALogP 2.42, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=N[C@@H](c2cc(Cl)ccc2C(F)(F)F)CO1
InChIKey: VLAXXDIHFBSRMC-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 264.63, ALogP 2.74, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@H](CC2(c3ccccc3)CC2)CO1
InChIKey: LMDMCEQHCFKNNN-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 216.28, ALogP 1.82, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): NC1=N[C@@H](COc2cccc(Cl)c2)CO1
InChIKey: CKZPYDQAKLAGKM-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 226.66, ALogP 1.43, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): CCc1cc(Cl)ccc1C1COC(N)=N1
InChIKey: QMJCJXYDQQSDCX-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 224.69, ALogP 2.29, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): Cc1cc(F)ccc1[C@H]1COC(N)=N1
InChIKey: ZRHBQUZKGHMXNZ-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 194.21, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=NC(c2ccc(Br)cc2F)CO1
InChIKey: LJJRSKZSKBVDPB-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 259.08, ALogP 1.97, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): NC1=N[C@@H](COCc2ccccc2)CO1
InChIKey: RKNBBACHUOTFHK-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 206.25, ALogP 0.92, HBA 4, HBD 1, PSA 56.84, QED 0.8
Compound (SMILES): Cc1ccc(C2COC(N)=N2)cc1Cl
InChIKey: VSQWMMRTAVQJNH-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 210.66, ALogP 2.03, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=N[C@@H](COc2ccc(F)cc2F)CO1
InChIKey: ZWMDEJYBPFSYPL-ZETCQYMHSA-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 228.2, ALogP 1.06, HBA 4, HBD 1, PSA 56.84, QED 0.84
Compound (SMILES): NC1=N[C@@H](COc2ccccc2F)CO1
InChIKey: HNBYEHVLEMPSTE-ZETCQYMHSA-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 210.21, ALogP 0.92, HBA 4, HBD 1, PSA 56.84, QED 0.81
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1cccc(Cl)c1F
InChIKey: FDLBHGSXRRUSFJ-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 270.74, ALogP 3.08, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1ccc(F)c(Cl)c1
InChIKey: WGHWMVLUJRIROQ-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 270.74, ALogP 3.08, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1cc(F)cc(Cl)c1
InChIKey: JIRFSCUAVSUVPM-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 270.74, ALogP 3.08, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CCC(C[C@H]1COC(N)=N1)c1cc(Cl)ccc1F
InChIKey: LVBIZQXAJOMYKK-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 270.74, ALogP 3.08, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=NC(c2ccc(Cl)cc2C2CC2)CO1
InChIKey: OHEHXHSMXPWYQM-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 236.7, ALogP 2.6, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): CCc1cc(Cl)ccc1[C@H]1COC(N)=N1
InChIKey: QMJCJXYDQQSDCX-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 224.69, ALogP 2.29, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): Cc1c(F)cccc1C1COC(N)=N1
InChIKey: IOHOUWIYOVWGHV-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 194.21, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=N[C@@H](c2ccc(Br)cc2F)CO1
InChIKey: LJJRSKZSKBVDPB-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 nM (pChEMBL 9)
Descriptors: MW 259.08, ALogP 1.97, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): NC1=N[C@@H](c2ccc(Cl)cc2C2CC2)CO1
InChIKey: OHEHXHSMXPWYQM-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 236.7, ALogP 2.6, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@H](CSc2ccc(Cl)cc2)CO1
InChIKey: PSSRMSKSVFKMQN-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 242.73, ALogP 2.15, HBA 4, HBD 1, PSA 47.61, QED 0.83
Compound (SMILES): NC1=NC(c2cccc(F)c2C(F)(F)F)CO1
InChIKey: XKTGBHSDZHVHSH-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 248.18, ALogP 2.23, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2COC(N)=N2)cc1Cl
InChIKey: VSQWMMRTAVQJNH-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 210.66, ALogP 2.03, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=N[C@H](CCc2ccccc2)CO1
InChIKey: RWFKAYWCTYRPQU-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 190.25, ALogP 1.33, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): C[C@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: AGHKCLYLZRRYHN-KOLCDFICSA-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 204.27, ALogP 1.89, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): NC1=N[C@H](c2cc(Cl)c(Cl)cc2C(F)(F)F)CO1
InChIKey: NURMUACYQKEPNP-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 299.08, ALogP 3.4, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@H](c2ccc(Cl)cc2Cl)CO1
InChIKey: SWHZEDSONXTABY-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 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2ccc(Br)cc2Cl)CO1
InChIKey: QADWZEUFJQIKQE-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 275.53, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): O[C@H]1[C@H](O)CNC[C@@H]1C(F)F
InChIKey: QSMPJEGWIQSKCL-VPENINKCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-β-D-glucopyranoside (4-MU-β-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound.
Measurement: Ki = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 167.16, ALogP -0.81, HBA 3, HBD 3, PSA 52.49, QED 0.48
Compound (SMILES): CC(F)[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: ADGVYUWMIQUOME-UVSCYPECSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-β-D-glucopyranoside (4-MU-β-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound.
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 163.19, ALogP -0.71, HBA 3, HBD 3, PSA 52.49, QED 0.48
Compound (SMILES): CC(O)[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: YEZMDJVWNQIFDP-UVSCYPECSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-β-D-glucopyranoside (4-MU-β-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 161.2, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.37
Compound (SMILES): O[C@@H]1[C@@H](Cc2ccccc2)CNC[C@H]1O
InChIKey: WUEAMJOBFYKMLP-QJPTWQEYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-β-D-glucopyranoside (4-MU-β-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound.
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 207.27, ALogP 0.17, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): O[C@@H]1[C@@H]([C@H](O)c2ccccc2)CNC[C@H]1O
InChIKey: AQILKYRWFPWHAA-DDHJBXDOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-β-D-glucopyranoside (4-MU-β-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound.
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 223.27, ALogP -0.34, HBA 4, HBD 4, PSA 72.72, QED 0.55
Compound (SMILES): CC(C)(O)[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: PVGDVTWSNAIFDH-RRKCRQDMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-β-D-glucopyranoside (4-MU-β-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 175.23, ALogP -1.3, HBA 4, HBD 4, PSA 72.72, QED 0.4
Compound (SMILES): CC[C@@H](F)C1CNC[C@@H](O)[C@@H]1O
InChIKey: JJOAXUOFRVBCHL-UIYHXYAWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-β-D-glucopyranoside (4-MU-β-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound.
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 177.22, ALogP -0.32, HBA 3, HBD 3, PSA 52.49, QED 0.54
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCCC3)nc2c1Br
InChIKey: GZKUJLCQWFXYHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 13.32 nM (pChEMBL 7.880000114440918)
Descriptors: MW 502.83, ALogP 5.21, HBA 2, HBD 1, PSA 31.92, QED 0.43
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCOCC3)nc2c1Br
InChIKey: NLJJSANLUQJQDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 518.83, ALogP 4.45, HBA 3, HBD 1, PSA 41.15, QED 0.45
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCNCC3)nc2c1Br
InChIKey: BESNHDPMZJTODF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 16.95 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.85, ALogP 4.02, HBA 3, HBD 2, PSA 43.95, QED 0.44
Compound (SMILES): CN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIKey: LETIRTMCWFAJRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 531.87, ALogP 4.36, HBA 3, HBD 1, PSA 35.16, QED 0.44
Compound (SMILES): CN(C)CCCN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIKey: IOHUMBCAUSNQHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 278.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 603, ALogP 4.69, HBA 4, HBD 1, PSA 38.4, QED 0.4
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCN(CCN4CCCCC4)CC3)nc2c1Br
InChIKey: WUMRFXJLBTWDHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 117.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 629.03, ALogP 5.22, HBA 4, HBD 1, PSA 38.4, QED 0.37
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCCNCC3)nc2c1Br
InChIKey: FHOZCRUUBDSTSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 29.92 nM (pChEMBL 7.519999980926514)
Descriptors: MW 531.87, ALogP 4.41, HBA 3, HBD 2, PSA 43.95, QED 0.42
Compound (SMILES): Cc1nccn1CC1CCCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)C1
InChIKey: CXTIWLCOTVFCBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 61.36 nM (pChEMBL 7.210000038146973)
Descriptors: MW 610.97, ALogP 6.03, HBA 4, HBD 1, PSA 49.74, QED 0.29
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCCC(CN4CCN(c5ccccn5)CC4)C3)nc2c1Br
InChIKey: IKBPPBPUBQVNKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 293.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 692.09, ALogP 6.05, HBA 5, HBD 1, PSA 51.29, QED 0.27
Compound (SMILES): CN(C)CCN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIKey: MAAVJMSMOIPAPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 36.79 nM (pChEMBL 7.429999828338623)
Descriptors: MW 588.97, ALogP 4.3, HBA 4, HBD 1, PSA 38.4, QED 0.43
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCN4CCC3CC4)nc2c1Br
InChIKey: HEQVIURRETYACQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 32.73 nM (pChEMBL 7.489999771118164)
Descriptors: MW 557.91, ALogP 4.9, HBA 3, HBD 1, PSA 35.16, QED 0.4
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3C=NC4CCCCC43)nc2c1Br
InChIKey: IHOBFMQCGMNQMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 555.89, ALogP 5.77, HBA 3, HBD 1, PSA 44.28, QED 0.36
Compound (SMILES): CC(C)n1c(N2CCNCC2)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: SVHOOLBSHFPWHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 559.93, ALogP 5.08, HBA 4, HBD 1, PSA 33.09, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)[C@@H](C)CN1
InChIKey: WMGUUQLGSMSLIK-RITPCOANSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 10.25 nM (pChEMBL 7.989999771118164)
Descriptors: MW 545.9, ALogP 4.8, HBA 3, HBD 2, PSA 43.95, QED 0.4
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCNc4ccccc43)nc2c1Br
InChIKey: ZZNPOAXNAHZFRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 39.48 nM (pChEMBL 7.400000095367432)
Descriptors: MW 565.89, ALogP 6.18, HBA 3, HBD 2, PSA 43.95, QED 0.27
Compound (SMILES): Brc1c(Br)c(Br)c2c(nc(N3CCNCC3)n2Cc2ccccc2)c1Br
InChIKey: RJPCMGQQJFFYQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 107.03 nM (pChEMBL 6.96999979019165)
Descriptors: MW 607.97, ALogP 5.54, HBA 4, HBD 1, PSA 33.09, QED 0.31
Compound (SMILES): CN(C)C1CCCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)C1
InChIKey: KVHQBPAYZDWWPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 39.13 nM (pChEMBL 7.409999847412109)
Descriptors: MW 559.93, ALogP 5.14, HBA 3, HBD 1, PSA 35.16, QED 0.41
Compound (SMILES): OCCCN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIKey: BZKYEWIMRGJPCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 575.93, ALogP 4.12, HBA 4, HBD 2, PSA 55.39, QED 0.43
Compound (SMILES): CN1CCN(C2CCN(c3nc4c(Br)c(Br)c(Br)c(Br)c4[nH]3)CC2)CC1
InChIKey: LNTNTVKANYGUFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 45.29 nM (pChEMBL 7.340000152587891)
Descriptors: MW 615.01, ALogP 4.83, HBA 4, HBD 1, PSA 38.4, QED 0.39
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N3CCC(C4CCNCC4)CC3)nc2c1Br
InChIKey: LWPRONDFAJLSGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 57.96 nM (pChEMBL 7.239999771118164)
Descriptors: MW 599.99, ALogP 5.83, HBA 3, HBD 2, PSA 43.95, QED 0.34
Compound (SMILES): N=C(N)N1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIKey: QPZHJKFCZNGFLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 559.89, ALogP 3.63, HBA 3, HBD 3, PSA 85.03, QED 0.22
Compound (SMILES): CCn1c(N2CCNCC2)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: ZJDQEINEBXEPQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 545.9, ALogP 4.52, HBA 4, HBD 1, PSA 33.09, QED 0.45
Compound (SMILES): CCCn1c(N2CCNCC2)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: ISESXJVPSNHCGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 559.93, ALogP 4.91, HBA 4, HBD 1, PSA 33.09, QED 0.43
Compound (SMILES): CCn1c(N2CCN(CCCN3CCOCC3)CC2)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: MODSLCFRPKPSMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 673.09, ALogP 4.95, HBA 6, HBD 0, PSA 36.77, QED 0.32
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCN3CCCCC3)nc2c1Br
InChIKey: MGBKBWCTCRIQSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 319.25 nM (pChEMBL 6.5)
Descriptors: MW 559.93, ALogP 5.51, HBA 3, HBD 2, PSA 43.95, QED 0.38
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCN3CCCC3)nc2c1Br
InChIKey: XETHKAKWFSHRBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 57.76 nM (pChEMBL 7.239999771118164)
Descriptors: MW 545.9, ALogP 5.12, HBA 3, HBD 2, PSA 43.95, QED 0.41
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCN3CCOCC3)nc2c1Br
InChIKey: DGCLVKNZRLPVFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 561.9, ALogP 4.36, HBA 4, HBD 2, PSA 53.18, QED 0.43
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(Nc3ccncc3)nc2c1Br
InChIKey: QJIZZSLYWRJKQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 36.95 nM (pChEMBL 7.429999828338623)
Descriptors: MW 525.82, ALogP 5.75, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCCN3CCCC3)nc2c1Br
InChIKey: LICSJZIDNQOVFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 25.67 nM (pChEMBL 7.590000152587891)
Descriptors: MW 559.93, ALogP 5.51, HBA 3, HBD 2, PSA 43.95, QED 0.29
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCCN3CCCCC3)nc2c1Br
InChIKey: AVFNHNDTSRCCOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 50.79 nM (pChEMBL 7.289999961853027)
Descriptors: MW 573.95, ALogP 5.9, HBA 3, HBD 2, PSA 43.95, QED 0.27
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCCn3ccnc3)nc2c1Br
InChIKey: KFTYGBHADBMRCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 556.88, ALogP 5.31, HBA 4, HBD 2, PSA 58.53, QED 0.25
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCC3CCNCC3)nc2c1Br
InChIKey: ACZOWPWWWCOCEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 65.24 nM (pChEMBL 7.179999828338623)
Descriptors: MW 545.9, ALogP 5.02, HBA 3, HBD 3, PSA 52.74, QED 0.37