lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: VYCZGZDYYGZFCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 272.28, ALogP 2.39, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(C)(C)C
InChIKey: LUNNEKXNBPTSAG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 4.67, HBA 4, HBD 3, PSA 88.73, QED 0.47
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCNC3)ncc2C(N)=O)c1
InChIKey: ODRSUVBAJITCIK-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.38, ALogP 1.4, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(NC[C@@H]3CCCN3)ncc2C(N)=O)c1
InChIKey: BWYGQPPOOUSMRI-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: ASMLDRAEBPYENO-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.37, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-CABCVRRESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: BDZSQIOBXDJLKM-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3COCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: FHLNQSNSBXXNGY-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3COC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: BDGFNUAQDSGUKL-QWHCGFSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.38, ALogP 0.77, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCC(F)(F)C[C@@H]3N)ncc2C(N)=O)c1
InChIKey: PXDLCDJCBFEYEN-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 376.41, ALogP 2.55, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: DNSZJAFGHJNCIE-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.41, ALogP 2.55, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: CAIDLKSVZKWPJK-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: KBPYMFSSFLOJPH-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: GFFNRPFLOPELKU-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.4, ALogP 0.86, HBA 8, HBD 4, PSA 137.41, QED 0.6
Compound (SMILES): C[C@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: FSHBEPXUOKWEBA-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.45, ALogP 3.43, HBA 5, HBD 3, PSA 101.62, QED 0.5
Compound (SMILES): C[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: FSHBEPXUOKWEBA-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 374.45, ALogP 3.43, HBA 5, HBD 3, PSA 101.62, QED 0.5
Compound (SMILES): CCC(Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: NAQHFYOEQBTMQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.48, ALogP 3.82, HBA 5, HBD 3, PSA 101.62, QED 0.47
Compound (SMILES): CC(C)C(Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: IJGITWYHJMNRMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.5, ALogP 4.06, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(NC(C4CC4)C4CC4)c23)cn1
InChIKey: MFBHTCKAEJJJMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.49, ALogP 3.82, HBA 5, HBD 3, PSA 101.62, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CC4)C(F)(F)F)c23)cn1
InChIKey: KFXMLXYIPRAORY-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 428.42, ALogP 3.97, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@@H](C4CC4)C(F)(F)F)c23)cn1
InChIKey: KFXMLXYIPRAORY-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.42, ALogP 3.97, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CCC4)C(F)(F)F)c23)cn1
InChIKey: QRTDJXYSBUIPST-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.62, QED 0.43
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: VLSYEZFPVCVHNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.46, ALogP 3.81, HBA 4, HBD 4, PSA 112.48, QED 0.4
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cccnn3)ccc12
InChIKey: MJSGAQVMOHSLBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)cn3)ccc12
InChIKey: AJAZCQSMDCWFSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.49, ALogP 3.45, HBA 6, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: HBDARCLZIJMRIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.49, ALogP 3.45, HBA 6, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: XFHDMYNLGPVHLJ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.39, ALogP 3.96, HBA 4, HBD 4, PSA 112.48, QED 0.4
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12
InChIKey: GOEHQYOOVNZIEI-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.43, ALogP 4.21, HBA 5, HBD 4, PSA 122.71, QED 0.37
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N4CCOCC4)nc3)ccc12
InChIKey: DALGRIWHYIBOST-OAQYLSRUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 511.51, ALogP 3.86, HBA 7, HBD 3, PSA 122.05, QED 0.36
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N4CCS(=O)(=O)CC4)nn3)ccc12
InChIKey: UJGMROGDTTZZAX-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.57, ALogP 3.26, HBA 8, HBD 3, PSA 146.96, QED 0.33
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: SHSWWKAPCSHSHG-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 441.42, ALogP 3.61, HBA 6, HBD 4, PSA 135.6, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: DIOLAGCWKTXDCP-VCEFXLGMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 615.68, ALogP -1.7, HBA 10, HBD 7, PSA 238.56, QED 0.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: AAGJQHMOJORKRA-GICMHUMYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 543.57, ALogP -2.5, HBA 9, HBD 7, PSA 229.33, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CJCQGCDZQWKTQF-QUPSALEMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 569.61, ALogP -2.01, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CO[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QFXLEUGCVOVRCD-XUJVPBNCSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 599.64, ALogP -2.39, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: SARFORDDPYMXPD-VUACEQFZSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 627.69, ALogP -1.61, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CCC(C)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DKZCVXXTAXUVCL-OWVMPFOQSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 641.72, ALogP -1.22, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OCC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CKSRGYVELZYFSD-MYZDDSFLSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 641.72, ALogP -1.36, HBA 10, HBD 6, PSA 229.77, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OC2CCCC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: HXMVHUWHZRCCBE-AFIJWPDYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 35667 nM (pChEMBL 4.449999809265137)
Descriptors: MW 653.73, ALogP -1.07, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](Oc2ncccn2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: KATUELUJWVLCGP-VUACEQFZSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 663.69, ALogP -2.16, HBA 12, HBD 6, PSA 255.55, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: NUKXBEZPHGEALY-OEIUQNLFSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 639.75, ALogP -0.35, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](c2ccccc2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: XUOCLTMBEMBDPW-RTBQYLKVSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 645.71, ALogP -0.62, HBA 9, HBD 6, PSA 220.54, QED 0.15
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](c2ccc(C)cc2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: HNEHYSOLMVADTO-JUVLKVNISA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 659.74, ALogP -0.31, HBA 9, HBD 6, PSA 220.54, QED 0.15
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](C2CCCCC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: OYYYNXSICXUDAI-RTBQYLKVSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 13607 nM (pChEMBL 4.869999885559082)
Descriptors: MW 651.76, ALogP -0.21, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: KMNYXLBVVHSUPC-FYZKDYHJSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 617.66, ALogP -0.92, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: SJKUPJSYABBYEV-VCEFXLGMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 583.64, ALogP -1.62, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: NVQVHKOTIQUHQE-MYZDDSFLSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 641.72, ALogP -1.22, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CALHLXBTFCJYKI-UKQFZSMWSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 631.68, ALogP -0.88, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: GOMBZIDDONJWML-QYKDOZOMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 5533 nM (pChEMBL 5.260000228881836)
Descriptors: MW 645.71, ALogP -0.57, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): NC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: DRCLPFURMHGQPC-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]AMPA from recombinant rat GluA4 flop isoform receptor expressed in Sf9 insect cell membrane
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 316.7, ALogP 1.22, HBA 5, HBD 3, PSA 143.76, QED 0.51
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: MGIHOMZITTVQKS-QYKDOZOMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 645.71, ALogP -0.57, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N[C@H]1CC(=O)OC1O)N(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)CC2
InChIKey: DPUPNCRWGQWHAO-VJXRXTMISA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 691.74, ALogP -0.86, HBA 11, HBD 6, PSA 239, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(O)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: URXGOQYUZLVBSY-ZOGZNBLASA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 12823 nM (pChEMBL 4.889999866485596)
Descriptors: MW 647.68, ALogP -1.17, HBA 10, HBD 7, PSA 240.77, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(O)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: QUNGAOXLQCNBLP-ZOGZNBLASA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 23567 nM (pChEMBL 4.630000114440918)
Descriptors: MW 647.68, ALogP -1.17, HBA 10, HBD 7, PSA 240.77, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(Br)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: FUCNIZFCNQFKLX-ZOGZNBLASA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 710.58, ALogP -0.11, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(Br)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CYPFOGHELPCGPU-ZOGZNBLASA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 710.58, ALogP -0.11, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(C=O)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CPYYLBJUQDZTPP-ZLHSVIROSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Reversible inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.38, ALogP 3.63, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: ASJUXNPQBIFFSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p66 homodimer Y181C mutant using activated DNA and [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.85, ALogP 3.12, HBA 5, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: LCJWQGQFJNCJIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p66 homodimer Y181C mutant using activated DNA and [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.68, ALogP 3.81, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.Cl
InChIKey: GEZWEAPBLKXKGN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 321.26, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): CCC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: QGRVPKVURRJLGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 323.28, ALogP 4.38, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: ASNSVGRCYSMIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 242.37, ALogP 3.39, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CCC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: OMHHVTKNDWGWRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 244.38, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCC(CCCCC(=O)Nc1ccccc1)CC(=O)NO
InChIKey: SHDLLCPVBGWJED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 30 mins by Fluor de Lys fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.38, ALogP 3.11, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIKey: UQECZBVIJKOGTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC
InChIKey: VSNJCPXJAHKLRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by spectrophotometry
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.33, ALogP 2.01, HBA 8, HBD 2, PSA 100.11, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: FELCCLMGXTVEGI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by spectrophotometry
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 282.31, ALogP 2, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): Nc1nc(Nc2ccccc2Cl)nn1-c1ccccn1
InChIKey: KIUVCQMGYRAZME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by spectrophotometry
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 286.73, ALogP 2.64, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: WPFRNEQAKJNVPZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by spectrophotometry
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.41, ALogP 1.83, HBA 9, HBD 2, PSA 103.35, QED 0.7
Compound (SMILES): Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1
InChIKey: GXJJTQDCWLONOL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by spectrophotometry
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.38, ALogP 1.96, HBA 8, HBD 2, PSA 94.12, QED 0.74
Compound (SMILES): N#Cc1ccc(-n2nc(Nc3ccccc3Cl)nc2N)nc1
InChIKey: QYZYODZZZGIMSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by spectrophotometry
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 311.74, ALogP 2.51, HBA 7, HBD 2, PSA 105.44, QED 0.77
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1
InChIKey: XDLZXQLBNFDCPI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by spectrophotometry
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.42, ALogP 1.7, HBA 10, HBD 2, PSA 127.14, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
InChIKey: XCHZMPYWMULFBJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by spectrophotometry
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 369.43, ALogP 1.37, HBA 10, HBD 3, PSA 119.04, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: OOBFAKQHFQIPMU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-Kit by radiometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.39, ALogP 1.82, HBA 8, HBD 2, PSA 94.12, QED 0.75
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: CNWWATUNBGEOQE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-Kit by radiometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.47, ALogP 1.05, HBA 9, HBD 3, PSA 123.22, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccccc3c2=O)c1
InChIKey: DIWJGBFGFDDTTQ-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 492.62, ALogP 6.25, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): Cc1nn(-c2cccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)c2)c(=O)c2ccccc12
InChIKey: DVLLTTXAMFTJSO-SSEXGKCCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 > 6465 nM (pChEMBL 5.189000129699707)
Descriptors: MW 506.65, ALogP 5.49, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIKey: PIBBQKCYYNVLJZ-QGZVFWFLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 4.96, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1
InChIKey: CWDYYODRDVPEOW-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2
InChIKey: QVUQXLNBQGFHKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(C)C(=O)C3CCCC23)cc1
InChIKey: GKEPUTPZCYQUOQ-PBPGXSGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): CN1N=C(c2ccc(OCCCN3CCCCC3)cc2)C2CCCC2C1=O
InChIKey: ZWVLHXRFHSCJTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1
InChIKey: YVEZLENKSRCDCK-QGZVFWFLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCCC2
InChIKey: FCAOLWOHALEOJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccccc1
InChIKey: DPOBPPOQOUIOGG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant androgen receptor-LBD expressed in Escherichia coli after 18 hrs by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 4.31, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccs1
InChIKey: BQMLGBPDJRGQQC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant androgen receptor-LBD expressed in Escherichia coli after 18 hrs by liquid scintillation counting
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 299.39, ALogP 4.37, HBA 4, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIKey: HUSRKXRZWRJFRQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 250.26, ALogP 2.67, HBA 4, HBD 0, PSA 58.93, QED 0.62
Compound (SMILES): O=C(CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XJMWWALONVOUBI-LHEWISCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of PL-017-induced GPI contraction height
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 792.82, ALogP 8.5, HBA 5, HBD 2, PSA 94.74, QED 0.09
Compound (SMILES): O=C(CCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FSXQTMXCXNMEIZ-KDXMTYKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of PL-017-induced GPI contraction height
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 806.85, ALogP 8.89, HBA 5, HBD 2, PSA 94.74, QED 0.08
Compound (SMILES): CC(=O)O.NC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: QASZJZYYUMSAOE-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.61, ALogP 3.6, HBA 6, HBD 6, PSA 137.07, QED 0.19
Compound (SMILES): CC(=O)O.CCNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XFIQUQPVZISZJX-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.67, ALogP 4.25, HBA 6, HBD 6, PSA 123.08, QED 0.17
Compound (SMILES): CC(=O)O.O=C(Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCCC1
InChIKey: MSHKLDADYMLTOF-YNMZEGNTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.76, ALogP 5.56, HBA 6, HBD 6, PSA 123.08, QED 0.13
Compound (SMILES): CC(=O)O.CCNC(=O)Nc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: GMGFBZOGVWBXCB-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 501.67, ALogP 4.25, HBA 6, HBD 6, PSA 123.08, QED 0.17
Compound (SMILES): CC(=O)O.NC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: CDLQLFAZAKCSJI-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.64, ALogP 3.28, HBA 6, HBD 6, PSA 137.07, QED 0.18
Compound (SMILES): CC(=O)O.CCNC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: DGKFZLACNWTHNL-JCOPYZAKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 515.7, ALogP 3.93, HBA 6, HBD 6, PSA 123.08, QED 0.16
Compound (SMILES): NC(=O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=CO
InChIKey: SDGUOTUXLDFRSG-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.67, ALogP 2.71, HBA 7, HBD 7, PSA 166.17, QED 0.14
Compound (SMILES): CC(=O)O.O=C(CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCC1
InChIKey: JKXCQFLSRBVZSF-YNMZEGNTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 598.79, ALogP 4.29, HBA 7, HBD 7, PSA 152.18, QED 0.11
Compound (SMILES): CC(=O)O.NC(=O)Nc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(C(F)(F)F)c1
InChIKey: JVYHUYQWUWTOHZ-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 541.61, ALogP 4.62, HBA 6, HBD 6, PSA 137.07, QED 0.16
Compound (SMILES): CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1
InChIKey: RPQAXQLHOQFGDI-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.64, ALogP 3.91, HBA 6, HBD 6, PSA 137.07, QED 0.19
Compound (SMILES): CN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
InChIKey: JBBBYMPMAJVCSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.44, ALogP 2.8, HBA 7, HBD 2, PSA 84.89, QED 0.75
Compound (SMILES): Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: OYUDNKFIGXAIRZ-KESTWPANSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.53, ALogP 3.35, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1
InChIKey: HCOIQQJHIUTQMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.66, HBA 7, HBD 0, PSA 77.17, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: GEVVQZHMFVFGLN-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT-2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 2.85, HBA 6, HBD 2, PSA 118.64, QED 0.82
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIKey: SOUWDYWQNTVVMP-RIRJJDMNSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 531.74, ALogP 1.55, HBA 8, HBD 6, PSA 133.83, QED 0.15
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: CRSQFPFAGXKMCD-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human NPY1 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.75, ALogP 5.72, HBA 7, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): CCOC(=O)/C(=C/c1cn(CCN2CCOCC2)c2ccccc12)C(=O)c1ccccc1
InChIKey: FXEPICCVMASENR-PTGBLXJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 432.52, ALogP 3.8, HBA 6, HBD 0, PSA 60.77, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: VJXBYUITQBTTQM-DSRNDQRRSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23