lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(OC)c1
InChIKey: SEROCBXXHACDIM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 360.42, ALogP 4.4, HBA 6, HBD 1, PSA 61.2, QED 0.57
Compound (SMILES): COc1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)cc1
InChIKey: KWKZSUFOPXVEEN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 330.39, ALogP 4.39, HBA 5, HBD 1, PSA 51.97, QED 0.6
Compound (SMILES): COc1ccc(Nc2cc3c(-c4ccco4)cccc3cn2)cc1
InChIKey: FCVCOQLODIMUOL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 316.36, ALogP 5.25, HBA 4, HBD 1, PSA 47.29, QED 0.56
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: WURIOZMXFUGBMX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.46, ALogP 3.58, HBA 9, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: ZSURBDONNIPHHP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.46, ALogP 3.88, HBA 8, HBD 1, PSA 86.34, QED 0.5
Compound (SMILES): CCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: USIRPZCUMNUYFU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 426.48, ALogP 3.97, HBA 9, HBD 1, PSA 95.57, QED 0.44
Compound (SMILES): CC(C)Oc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: KDNKHJWOTGCFIX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 4.36, HBA 9, HBD 1, PSA 95.57, QED 0.42
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3ccccc3)c2n1
InChIKey: VHUFJBBNAXAKDJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.47, ALogP 4.84, HBA 7, HBD 1, PSA 77.75, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(C3CC3)c2n1
InChIKey: BQNGELQJIILDMM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 372.43, ALogP 4.05, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
InChIKey: XPELYRINMWSZIB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.47, ALogP 3.78, HBA 8, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1
InChIKey: QZZFLPGPIFLIDL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 403.49, ALogP 4.25, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
InChIKey: DIBCUQSRSKMAFL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.53, ALogP 4.92, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3CC3)c2n1
InChIKey: RNRUHOJYKQGQGN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 401.47, ALogP 4, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: WSTCEYSBWKYEDE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.52, ALogP 4.64, HBA 8, HBD 2, PSA 89.78, QED 0.47
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(SC3CCCCC3)c2n1
InChIKey: OPRFPXSJYIUWOX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 5.6, HBA 8, HBD 1, PSA 77.75, QED 0.41
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-OAHLLOKOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-HNNXBMFYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): CCN1CCN(c2cc(F)c(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(F)c2)CC1
InChIKey: BPFCAIMDJPJDIW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.62, ALogP 2.37, HBA 10, HBD 2, PSA 128.87, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1
InChIKey: YVXYHNKIOFSFMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 578.76, ALogP 6.89, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HPXXLUZXJROKDE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 474.58, ALogP 5.61, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: ABGSQZNDZKUGFO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.61, ALogP 5.91, HBA 5, HBD 1, PSA 89.26, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: IZUIATOTLFSJAY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 516.66, ALogP 6.73, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: JPKKWLFMDKVIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 530.69, ALogP 6.9, HBA 5, HBD 1, PSA 89.26, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: NXKQRFWEULRAST-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 559.73, ALogP 6.75, HBA 5, HBD 1, PSA 92.5, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(N)=O)cc2)cc(C(C)(C)C)c1
InChIKey: HWWFGHULORSBIK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 495.62, ALogP 6.6, HBA 4, HBD 2, PSA 98.21, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: DXGJLPTZLVIFFO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 523.68, ALogP 7.2, HBA 4, HBD 1, PSA 75.43, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(=O)N3CCOCC3)cc2)cc(C(C)(C)C)c1
InChIKey: ZMMNTCYSNDWLJU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 565.71, ALogP 6.97, HBA 5, HBD 1, PSA 84.66, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: ATUFTIJKMARLNY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 528.67, ALogP 6.66, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1
InChIKey: YVXYHNKIOFSFMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 578.76, ALogP 6.89, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HPXXLUZXJROKDE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.58, ALogP 5.61, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: ABGSQZNDZKUGFO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 488.61, ALogP 5.91, HBA 5, HBD 1, PSA 89.26, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: IZUIATOTLFSJAY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 516.66, ALogP 6.73, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: JPKKWLFMDKVIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 530.69, ALogP 6.9, HBA 5, HBD 1, PSA 89.26, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: NXKQRFWEULRAST-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 559.73, ALogP 6.75, HBA 5, HBD 1, PSA 92.5, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(N)=O)cc2)cc(C(C)(C)C)c1
InChIKey: HWWFGHULORSBIK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 495.62, ALogP 6.6, HBA 4, HBD 2, PSA 98.21, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: DXGJLPTZLVIFFO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.68, ALogP 7.2, HBA 4, HBD 1, PSA 75.43, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(=O)N3CCOCC3)cc2)cc(C(C)(C)C)c1
InChIKey: ZMMNTCYSNDWLJU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 565.71, ALogP 6.97, HBA 5, HBD 1, PSA 84.66, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: ATUFTIJKMARLNY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 528.67, ALogP 6.66, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
InChIKey: PMQGNBOUOYQTPQ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P16499
Assay: Inhibition of human PDE6AB
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.57, ALogP 3.75, HBA 9, HBD 0, PSA 83, QED 0.33
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
InChIKey: XPELYRINMWSZIB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.47, ALogP 3.78, HBA 8, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1
InChIKey: QZZFLPGPIFLIDL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.49, ALogP 4.25, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
InChIKey: DIBCUQSRSKMAFL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 429.53, ALogP 4.92, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3CC3)c2n1
InChIKey: RNRUHOJYKQGQGN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 401.47, ALogP 4, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: WSTCEYSBWKYEDE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 417.52, ALogP 4.64, HBA 8, HBD 2, PSA 89.78, QED 0.47
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-OAHLLOKOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LGWACEZVCMBSKW-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Binding affinity to mTORC1 (unknown origin) assessed as apparent inhibition constant in presence of ATP by TR-FRET assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.43, ALogP 0.97, HBA 10, HBD 1, PSA 117.1, QED 0.69
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-HNNXBMFYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIKey: PGQWALGGBUYLQF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type BCR-ABL expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 562.55, ALogP 6.04, HBA 7, HBD 3, PSA 113.93, QED 0.21
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIKey: PGQWALGGBUYLQF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL T315I mutant expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 562.55, ALogP 6.04, HBA 7, HBD 3, PSA 113.93, QED 0.21
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)NCC(F)(F)F)ccc1-c1cnc(C)o1
InChIKey: QHMXFHRVNFRKSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.51, ALogP 5.15, HBA 7, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Oc2ccc(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: IBXFWTUJQZVKBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.97, ALogP 5.55, HBA 8, HBD 1, PSA 95.43, QED 0.36
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(Cl)cccc3N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: RITFOVDXRPXLIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.96, ALogP 5.69, HBA 8, HBD 0, PSA 95.51, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(cccc3C(F)(F)F)N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: HCGIRXDLCPUVSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.51, ALogP 6.05, HBA 8, HBD 0, PSA 95.51, QED 0.26
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-SANMLTNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LGWACEZVCMBSKW-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Binding affinity to mTORC1 (unknown origin) assessed as apparent inhibition constant in presence of ATP by TR-FRET assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.43, ALogP 0.97, HBA 10, HBD 1, PSA 117.1, QED 0.69
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)NCC(F)(F)F)ccc1-c1cnc(C)o1
InChIKey: QHMXFHRVNFRKSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.51, ALogP 5.15, HBA 7, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Oc2ccc(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: IBXFWTUJQZVKBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.97, ALogP 5.55, HBA 8, HBD 1, PSA 95.43, QED 0.36
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(Cl)cccc3N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: RITFOVDXRPXLIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.96, ALogP 5.69, HBA 8, HBD 0, PSA 95.51, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(cccc3C(F)(F)F)N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: HCGIRXDLCPUVSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.51, ALogP 6.05, HBA 8, HBD 0, PSA 95.51, QED 0.26
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-SANMLTNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)NCC(F)(F)F)ccc1-c1cnc(C)o1
InChIKey: QHMXFHRVNFRKSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.51, ALogP 5.15, HBA 7, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Oc2ccc(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: IBXFWTUJQZVKBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.97, ALogP 5.55, HBA 8, HBD 1, PSA 95.43, QED 0.36
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(Cl)cccc3N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: RITFOVDXRPXLIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.96, ALogP 5.69, HBA 8, HBD 0, PSA 95.51, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(cccc3C(F)(F)F)N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: HCGIRXDLCPUVSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.51, ALogP 6.05, HBA 8, HBD 0, PSA 95.51, QED 0.26
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-SANMLTNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)NCC(F)(F)F)ccc1-c1cnc(C)o1
InChIKey: QHMXFHRVNFRKSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.51, ALogP 5.15, HBA 7, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Oc2ccc(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: IBXFWTUJQZVKBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.97, ALogP 5.55, HBA 8, HBD 1, PSA 95.43, QED 0.36
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(Cl)cccc3N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: RITFOVDXRPXLIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.96, ALogP 5.69, HBA 8, HBD 0, PSA 95.51, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(cccc3C(F)(F)F)N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: HCGIRXDLCPUVSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.51, ALogP 6.05, HBA 8, HBD 0, PSA 95.51, QED 0.26
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-SANMLTNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N
InChIKey: BJQZFRDIRCAVNS-PHDIDXHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 158.2, ALogP 0.03, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-WLYNEOFISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-SCLLHFNJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: MGOVPNIGDPBFEZ-ZJLYAJKPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 172.23, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(N(C)C)C1
InChIKey: FZSZKMMXRBDBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 185.27, ALogP 0.35, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CNC(=S)N1CCC(N(C)C)C1
InChIKey: ZTBUYKIYFWVHAM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 187.31, ALogP 0.13, HBA 2, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CCNC(=S)N1CCC(N(C)C)C1
InChIKey: OGAIUARROOVRDW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 201.34, ALogP 0.52, HBA 2, HBD 1, PSA 18.51, QED 0.66
Compound (SMILES): CN1CCN(C(=O)N(C)C)CC1
InChIKey: OUVVCIBIGUCHRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 171.24, ALogP -0.08, HBA 2, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CCNC(=O)N1CCN(C)CC1
InChIKey: JNGRMEMVULIXBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CNC(=S)N1CCN(C)CC1
InChIKey: VFIQPHIYQWWLGJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 173.28, ALogP -0.26, HBA 2, HBD 1, PSA 18.51, QED 0.51
Compound (SMILES): CCNC(=S)N1CCN(C)CC1
InChIKey: IKFGASOKNGAZHX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 187.31, ALogP 0.13, HBA 2, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CN1CCCN(C(=O)N(C)C)CC1
InChIKey: MKYMXDDUIISFBA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 185.27, ALogP 0.31, HBA 2, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CN(C)C(=O)N1CCCNCC1
InChIKey: JSFINTBEXKFGPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PEKCKCSKJLOOLM-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at GP2b/3a receptor (unknown origin) assessed as inhibition of interaction with fibrinogen after 2 hrs by ELISA
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.43, ALogP -1.08, HBA 5, HBD 6, PSA 183.48, QED 0.29
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)NS(=O)(=O)c1ccccc1
InChIKey: GUJAEOCKOOGCFK-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN3
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 499.63, ALogP 3.69, HBA 5, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1cccc(F)c1
InChIKey: BQJKCILRQIRJHT-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN3
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 96100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 481.57, ALogP 4.28, HBA 4, HBD 4, PSA 103.45, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1ccc(F)cc1
InChIKey: NFNWESMFGLLLQG-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN3
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 94400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 481.57, ALogP 4.28, HBA 4, HBD 4, PSA 103.45, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1cc(Cl)cc(Cl)c1
InChIKey: HWYSEZFMVUVJNK-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN3
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 532.47, ALogP 5.45, HBA 4, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)NS(=O)(=O)c1ccc(F)cc1
InChIKey: ZXYWPDNVJHPNFP-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN3
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 93100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 517.62, ALogP 3.83, HBA 5, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: RRSOBNJBBPCTPP-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN3
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 578.53, ALogP 4.45, HBA 5, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2)C(=O)O.Cl
InChIKey: QSZOPZDWBAPZFI-LMOVPXPDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 454.55, ALogP -0.26, HBA 6, HBD 5, PSA 153.7, QED 0.29
Compound (SMILES): CCOC(=O)Cn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: UKUNYSLKFZQMGM-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 346.39, ALogP 3.71, HBA 4, HBD 1, PSA 64.09, QED 0.57
Compound (SMILES): N#CCCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: YBYGRRULPVLBRP-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.36, ALogP 4.06, HBA 3, HBD 1, PSA 61.58, QED 0.62
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2ccc3c(ccn3CCO)c12
InChIKey: JKXPONARUZUSIG-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 304.35, ALogP 3.14, HBA 3, HBD 2, PSA 58.02, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(ccc4c3ccn4CC3CC3)[nH]2)cc1OC
InChIKey: JEHBNHDNBROFBE-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.44, ALogP 4.58, HBA 4, HBD 1, PSA 56.25, QED 0.56
Compound (SMILES): CCC(=O)n1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: HQWWLKQHVHQGDY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.2, HBA 3, HBD 1, PSA 54.86, QED 0.6
Compound (SMILES): O=C(C1CC1)n1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: QZZUKNCKHDUBAX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 328.37, ALogP 4.2, HBA 3, HBD 1, PSA 54.86, QED 0.6
Compound (SMILES): O=C(C1CC1)N1CCc2c1ccc1[nH]c(-c3ccccc3)cc(=O)c21
InChIKey: WBRJTHUHTGBQOY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.39, ALogP 3.49, HBA 2, HBD 1, PSA 53.17, QED 0.78
Compound (SMILES): CCn1ccc2c3c(OC)cc(-c4ccccc4)nc3ccc21
InChIKey: YBNOUGCGLXCQLO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.38, ALogP 4.89, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CCn1ccc2c3c(OC(=O)OCc4ccccc4)cc(-c4ccccc4)nc3ccc21
InChIKey: IJMCCQZDRWXQNY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 422.48, ALogP 6.59, HBA 5, HBD 0, PSA 53.35, QED 0.3