lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: FBWLYRSKVQIJJZ-WPOPZESYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 618.65, ALogP -2.26, HBA 11, HBD 9, PSA 283.51, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: XOZUEBLGNYWKPZ-CLTRGCNDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 604.63, ALogP -2.65, HBA 11, HBD 9, PSA 283.51, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CN)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: IOPIZOANGNAAEY-WPOPZESYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.6, ALogP -1.24, HBA 8, HBD 8, PSA 225.97, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CO)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: CVCMYSSQFCMBLO-HFIAIYGTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP -1.21, HBA 8, HBD 8, PSA 220.18, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: FBWLYRSKVQIJJZ-HFIAIYGTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.65, ALogP -2.26, HBA 11, HBD 9, PSA 283.51, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: RAQPNJHGBFMSMB-VGKGQJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.61, ALogP -2.61, HBA 11, HBD 9, PSA 277.72, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: QNANLGAIPGCPBW-BJLQDIEVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 602.65, ALogP -1.23, HBA 10, HBD 8, PSA 263.28, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: QNANLGAIPGCPBW-HBFSDRIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.65, ALogP -1.23, HBA 10, HBD 8, PSA 263.28, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: LGTDCIFKVWHCPN-NSHGMRRFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.64, ALogP -1.19, HBA 10, HBD 8, PSA 257.49, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NCC(O)C(=O)O
InChIKey: DEQRHPVDIIEPPG-XYIZDEMUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 499.53, ALogP -3.51, HBA 10, HBD 8, PSA 254.41, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: LGTDCIFKVWHCPN-BJLQDIEVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.64, ALogP -1.19, HBA 10, HBD 8, PSA 257.49, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)O
InChIKey: ODYMTBUPBOVCNV-DCAQKATOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 412.45, ALogP -1.99, HBA 8, HBD 6, PSA 205.08, QED 0.24
Compound (SMILES): C=CCOc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: JBSMSTGKQFHUBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCC(C)C)ccc12
InChIKey: VRVCIYIVKIFEPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 254.33, ALogP 4.06, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): COCCOc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: HSBQAAURJDHACO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 256.31, ALogP 3.05, HBA 3, HBD 1, PSA 47.14, QED 0.73
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12
InChIKey: DTZUQYMIOUZBFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 308.3, ALogP 4.75, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCC3CCCCC3)ccc12
InChIKey: XPNBZXYLKBNCSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 294.4, ALogP 4.98, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCc3ccccc3)ccc12
InChIKey: CGOCGPOAPLNJFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 288.35, ALogP 4.6, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCCc3ccccc3)ccc12
InChIKey: HVODEZHVACXTKZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.38, ALogP 4.65, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCc3ccccn3)ccc12
InChIKey: RINQBMRYJCENBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.34, ALogP 4, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCc3cccnc3)ccc12
InChIKey: DBVRCFMRLBRLQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.34, ALogP 4, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCc3ccncc3)ccc12
InChIKey: JAZIJXBWEKKRAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 289.34, ALogP 4, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCc3ccc4ccccc4c3)ccc12
InChIKey: IJFIGOXMFMCUSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 5.76, HBA 2, HBD 1, PSA 37.91, QED 0.45
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCCN(C)C)ccc12
InChIKey: RMAYMVOWWDYRGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 1023.8 nM (pChEMBL 5.989999771118164)
Descriptors: MW 269.35, ALogP 2.96, HBA 3, HBD 1, PSA 41.15, QED 0.79
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCCCN(C)C)ccc12
InChIKey: XGPFOUIIDLPYMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.38, ALogP 3.36, HBA 3, HBD 1, PSA 41.15, QED 0.73
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCCN3CCOCC3)ccc12
InChIKey: MBGMYVAWVYFDAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 255.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 311.39, ALogP 2.74, HBA 4, HBD 1, PSA 50.38, QED 0.8
Compound (SMILES): c1ccc(Oc2ccccc2OC2CNC2)cc1
InChIKey: MKIMQSUJTXVNED-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 241.29, ALogP 2.83, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CNC1
InChIKey: WWTGDTLFSFRIFW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 259.28, ALogP 2.97, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CNC1
InChIKey: VBNJXEPLSRKHGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 277.27, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2Cl)c1OC1CNC1
InChIKey: HJCOGULOEUQZGT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.73, ALogP 3.62, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: CUHDMEXRHJPGHR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 311.72, ALogP 3.76, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: QHOAGSGZOCDBGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 291.3, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: JVFNBOUZKYZEJE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 295.26, ALogP 3.25, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(Oc2c(Cl)cccc2Cl)c1OC1CNC1
InChIKey: VWOHPBLHZAONKH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 328.17, ALogP 4.28, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: VHKIHYNCEPOAKX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 307.75, ALogP 3.93, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2cccc(Cl)c2Cl)c1OC1CNC1
InChIKey: WYYIFGYFQYWQOA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 328.17, ALogP 4.28, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CCNCC1
InChIKey: YZDRSNBYBMAHDD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 3.75, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCNCC1
InChIKey: XFIFFAHPFWAWSS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 305.32, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNCC1
InChIKey: LGPYPLZSWZJHBL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.77, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNCC1
InChIKey: YIGLINOPTZCHQC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 319.35, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCCNC1
InChIKey: YYTDEVINWTYBOD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 305.32, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CCNC1
InChIKey: VWOHRXMXNABMIC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 273.31, ALogP 3.36, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCNC1
InChIKey: FWSGCKKLRWEEEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 291.3, ALogP 3.5, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2Cl)c1OC1CCNC1
InChIKey: UNWRSVCWVWOSPV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.75, ALogP 4.01, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: KUTIVIKNDVNVAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 305.32, ALogP 3.81, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: PDVOMSJUMYNNBT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-JTQLQIEISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-SNVBAGLBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1OC1CCNC1
InChIKey: NYOUEYCHUPCVGU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 308.74, ALogP 3.41, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1OC1CNC1
InChIKey: KCIORJWXNLIEPL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by scintillation proximity assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 294.71, ALogP 3.02, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): CC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: TXUYISCBMIUUDE-AXMZGBSTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 161.2, ALogP -1.55, HBA 4, HBD 4, PSA 72.72, QED 0.4
Compound (SMILES): CCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: OPIRYPQUASLBFO-XAMCCFCMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 175.23, ALogP -1.16, HBA 4, HBD 4, PSA 72.72, QED 0.44
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCCC1
InChIKey: SBLJRTWCTCFWDW-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.41, ALogP 4.4, HBA 3, HBD 0, PSA 38.13, QED 0.78
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: GFIRMZBACUHOCR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.47, ALogP 5.08, HBA 3, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: ZKEKFKBDHNVGCN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.4, ALogP 3.02, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1)N1CCCC1
InChIKey: GIVZDASVXCBGBL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C(N1CCCC1)C(F)(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: FYXKSKQPCGSNKY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.39, ALogP 4.48, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCOCC1
InChIKey: LJFXTTHMKFWCFR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.38, ALogP 3.24, HBA 4, HBD 0, PSA 47.36, QED 0.8
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
InChIKey: PMXYSSZJPIWCHI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 4.01, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CCCCN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: KYGYKTIJFNMXMQ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.43, ALogP 4.64, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): CC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: WNTMDVWCVCRJBT-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 308.3, ALogP 3.97, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: SGSAAAWPHVGDBX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 344.36, ALogP 3.17, HBA 4, HBD 0, PSA 51.96, QED 0.84
Compound (SMILES): CN(C)C(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: FSJKHTVMNMNMEP-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.37, ALogP 3.4, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
InChIKey: PGXLUSOTMSRODM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.41, ALogP 3.93, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)NC1CCCC1
InChIKey: JUCJQZNUMLLICR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.44, ALogP 4.37, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CC(C(=O)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: WJAMRMUKYHIQHV-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.44, ALogP 4.5, HBA 3, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): O=C(N1CCCC1)C1(c2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)CC1
InChIKey: RYUIVLRQMHWMSE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 403.45, ALogP 4.42, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): O=C(C(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
InChIKey: JDFFPGMJOIDJDF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.4, ALogP 4.4, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F)N1CCCC1
InChIKey: LDPUPYCJAUQZJN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.4, ALogP 4.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: PDJIWKMJOGMRFV-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.38, ALogP 3.89, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): CC(=O)N(C)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: HIUDEVMZIMWIIU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.37, ALogP 3.75, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CCC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: VAZGASXHWZKPIU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.37, ALogP 3.8, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: XRKXOLIOVDIXNM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.35, ALogP 3.41, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F
InChIKey: FMFRNCRYWTXTOL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.37, ALogP 4.03, HBA 3, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): CC(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: GLEVYNXKNNNUSS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.33, ALogP 3.9, HBA 3, HBD 0, PSA 34.89, QED 0.86
Compound (SMILES): CS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: IJIWVTTYTBFUES-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.4, ALogP 2.82, HBA 4, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): CN(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)S(C)(=O)=O
InChIKey: BHOFVHSAFRMNNU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.43, ALogP 3.16, HBA 4, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: DHBTXPTVUZYWIA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.45, ALogP 3.6, HBA 4, HBD 1, PSA 63.99, QED 0.83
Compound (SMILES): O=S(=O)(NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)C1CC1
InChIKey: ZNIGCHIXGDYVHL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 3.35, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): O=S1(=O)CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: AMFXGPAZFUDXQW-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 3.31, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIKey: URIDIEFPWLZYEF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): O=C1CCCN1Cc1c(F)cc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1F
InChIKey: KSRDECNQNMUKOU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.34, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CCCC1
InChIKey: UHTWSBHKNUALPU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1
InChIKey: GWGLGISJEZMMGU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): CN1CCc2c(C(F)(F)F)nn(-c3ccc(CN4CCCC4=O)cc3)c2C1
InChIKey: ZIPGXLPLMWBESM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.4, ALogP 3, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYVCWIDNNCVUOG-DPUIKJEASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor in human SKGT4 cells assessed as receptor translocation from cytoplasm to nucleus after 4 hrs by Hoechst staining relative to Dexamethasone
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 431.66, ALogP 4.67, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BIVSVAQJIFJHIC-LTWRQENSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor in human SKGT4 cells assessed as receptor translocation from cytoplasm to nucleus after 4 hrs by Hoechst staining relative to Dexamethasone
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 550.83, ALogP 5.74, HBA 4, HBD 2, PSA 64.01, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)N1CCNCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VCLJBBKXNZUFGM-QUKDRKDGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor in human SKGT4 cells assessed as receptor translocation from cytoplasm to nucleus after 4 hrs by Hoechst staining relative to Dexamethasone
Measurement: EC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 460.7, ALogP 3.83, HBA 4, HBD 3, PSA 72.8, QED 0.6
Compound (SMILES): C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJKUHYRTAURVEQ-QUKDRKDGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor in human SKGT4 cells assessed as receptor translocation from cytoplasm to nucleus after 4 hrs by Hoechst staining relative to Dexamethasone
Measurement: EC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.69, ALogP 4.25, HBA 4, HBD 2, PSA 70, QED 0.66
Compound (SMILES): C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+]
InChIKey: KXKQQYYOVXMHMX-NZGPCSTLSA-K
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in HepG2 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 618.79, ALogP 3.87, HBA 9, HBD 3, PSA 190.8, QED 0.24
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccc(-c3nc4ccc(N5C(=O)c6cccc7c(C(=O)O)ccc(c67)C5=O)cc4[nH]3)cc1)C2=O
InChIKey: WKPKUIGESDIPJF-UHFFFAOYSA-N
Target: Telomere resolvase ResT (SINGLE PROTEIN), Borrelia burgdorferi (strain ATCC 35210 / B31 / CIP 102532 / DSM4680)
UniProt: O50979
Assay: Inhibition of Borrelia burgdorferi telomere resolvase by gel-based telomere resolution assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 672.61, ALogP 6.53, HBA 7, HBD 3, PSA 178.04, QED 0.17
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1
InChIKey: NAQOLNGSQBINHO-UHFFFAOYSA-N
Target: Telomere resolvase ResT (SINGLE PROTEIN), Borrelia burgdorferi (strain ATCC 35210 / B31 / CIP 102532 / DSM4680)
UniProt: O50979
Assay: Inhibition of Borrelia burgdorferi telomere resolvase by gel-based telomere resolution assay
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 492.58, ALogP 8.44, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: RPKLZQLYODPWTM-HMNNRMLKSA-N
Target: Telomere resolvase ResT (SINGLE PROTEIN), Borrelia burgdorferi (strain ATCC 35210 / B31 / CIP 102532 / DSM4680)
UniProt: O50979
Assay: Inhibition of Borrelia burgdorferi telomere resolvase by gel-based telomere resolution assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): O=C(O)CCCCCCCCCCCCC1C=CCC1
InChIKey: XMVQWNRDPAAMJB-UHFFFAOYSA-N
Target: Telomere resolvase ResT (SINGLE PROTEIN), Borrelia burgdorferi (strain ATCC 35210 / B31 / CIP 102532 / DSM4680)
UniProt: O50979
Assay: Inhibition of Borrelia burgdorferi telomere resolvase by gel-based telomere resolution assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 280.45, ALogP 5.72, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): O=c1[nH]c2c(Cc3nnn[nH]3)c3ccccc3n2c2ccccc12
InChIKey: MUCVVURUYXBTPX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 at 1 uM by chemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 316.32, ALogP 2.04, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Nc1ncc(-c2ccccc2)[nH]1
InChIKey: NODFMZCEEBQXME-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.66, HBA 2, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: PXDVLHAAERULJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 363.8, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): OCc1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: XVWAOLUUDQRBOM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.79, ALogP 4.67, HBA 4, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: JPYQFPGTGGLOMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.79, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Clc1cccc(Nc2nc3ccccc3c3cnccc23)c1
InChIKey: WLTKVXUNZNPNRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 305.77, ALogP 5.18, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(Nc3cccc(Cl)c3)c3ccncc3c2c1
InChIKey: LASSUIXPGNSPGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): O=C(O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: AMEIMZMBRNKSJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12
InChIKey: OLURLVRSWYHKKA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.77, ALogP 4.27, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): COC(=O)N1CCc2c(nc(C)n2[C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
InChIKey: RQXFDQXROYNMQI-KEZOAJOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.62, ALogP 3.89, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(C)=O)C3)C2)c1cccc(F)c1
InChIKey: DVTXANDPYZUJRD-LIONHTAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.62, ALogP 3.67, HBA 5, HBD 1, PSA 70.47, QED 0.68
Compound (SMILES): Cc1nc(C(C)C)n([C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)n1
InChIKey: PTUIAFZYMVYAII-QUMGSSFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47