lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1C
InChIKey: UIIUMNNEEKULOE-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 490.65, ALogP 3.37, HBA 4, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: KWBJOHCGATVVLU-JCYYIGJDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 532.69, ALogP 3.15, HBA 5, HBD 1, PSA 91.84, QED 0.59
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: IAMJESJLDAFTKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.51, ALogP 5.14, HBA 4, HBD 0, PSA 33.2, QED 0.57
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1
InChIKey: ITMQGDDPFZOVDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.48, ALogP 2.87, HBA 7, HBD 0, PSA 62.22, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1
InChIKey: CWYDVWDIVIJIOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.01, ALogP 5.28, HBA 6, HBD 1, PSA 70.99, QED 0.3
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1nc3ccccc3s1)C2
InChIKey: RUTFYETZGMCUGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 322.48, ALogP 4.68, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2
InChIKey: KTLWNSMULUTOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.45, ALogP 4.63, HBA 3, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: ZDOSDNJHLYKAPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.95, ALogP 4.73, HBA 5, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: ZTZYCYCBNHVENU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.5, ALogP 4.08, HBA 5, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): O=C(CCCCN1Cc2ccccc2C1)c1nc2ccccc2s1
InChIKey: QQMNSBRRJCWJNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.46, ALogP 4.67, HBA 4, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: USGLWFZAXHASGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(CCCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1
InChIKey: DYFDYWXRTZSUEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 381.51, ALogP 3.26, HBA 7, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): O=C(CCCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: LDOWCUPEXDHKEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 379.53, ALogP 4.47, HBA 5, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): O=C(CCCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: CHGXPKZHRZIZSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 378.54, ALogP 5.53, HBA 4, HBD 0, PSA 33.2, QED 0.4
Compound (SMILES): COC(=O)CCSC/C=C(\C)CCn1cc(CCc2ccc(-c3ccccc3)cc2)nn1
InChIKey: LUXQNURJPSSXSC-RCCKNPSSSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human isoprenylcysteine carboxyl methyltransferase expressed in yeast His10myc3N-Icmt membranes using AFC substrate and [14C]-SAM and incubated for 30 mins by liquid scintillation counting based methyltransferase vapor diffusion assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.62, ALogP 5.36, HBA 6, HBD 0, PSA 57.01, QED 0.21
Compound (SMILES): C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: SYVTXPULSBCSAB-CMWTXFCNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: WDJQHANSLSJHNN-XEPWAXDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.73, ALogP 5.4, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccccc12
InChIKey: JRPYXFDLOHIUSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.71, ALogP 3.99, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Cl)cc12
InChIKey: PHERSJGVHFLHAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.16, ALogP 4.64, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UGRPNQCFWPYERM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.61, ALogP 4.75, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WGWOASUEIXPSEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3934 nM (pChEMBL 5.409999847412109)
Descriptors: MW 310.74, ALogP 4.3, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FVBZRBVWVRMHGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(O)cc12
InChIKey: PIQQGEFPKANVCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3755 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): N#Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: ZGYIJLHCURUFFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3429 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.72, ALogP 3.86, HBA 4, HBD 1, PSA 82.68, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(-c3ccccc3)cc12
InChIKey: MBTUCZBOCGASRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.81, ALogP 5.66, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(OC(F)(F)F)cc12
InChIKey: UWZJKUPJAFEETI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.71, ALogP 4.89, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(C(F)(F)F)cc12
InChIKey: KKYRWGKJFKLPFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 364.71, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WLGJZFIPBVNGFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.73, ALogP 3.57, HBA 4, HBD 2, PSA 84.91, QED 0.53
Compound (SMILES): CNc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FROCFHXNNYAUCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.76, ALogP 4.03, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: UGUWHFKAOKWJIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.77, ALogP 3.95, HBA 4, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1cc(O)ccc12
InChIKey: XXHMHUZOEHCANX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2377 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(=O)[nH]c(-c3ccccc3Cl)nc12
InChIKey: VXUOYQBXMFJHDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1cccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c12
InChIKey: SODRPCOKJCFNSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(C3CC3)cc12
InChIKey: GLWBITRHFXSHPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.77, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HRJMJHTUAWQALR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.19, ALogP 4.11, HBA 4, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HGIQFKFKNNUPOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.25, ALogP 5.22, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: PDRYKKBDIUESOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cc(F)ccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: LVKVPSJZKQLBMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: ZZXFFCMCDXONOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cccc(Cl)c2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: URLSXEUWUQRQEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: WZTOVDHYAYCPOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1Cl
InChIKey: JBFFDNABQNAJAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 405.64, ALogP 4.76, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): NCc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: UUIYNZNVNQVZOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 404.65, ALogP 4.21, HBA 4, HBD 2, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: HGARXRXLHSFNEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 529.82, ALogP 4.97, HBA 5, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): O=c1[nH]c(-c2ccc(CNC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UJCZXEMKGRZREN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.79, ALogP 4.59, HBA 5, HBD 3, PSA 82.95, QED 0.39
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: ORPOKTQAISYRIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.82, ALogP 5.57, HBA 5, HBD 2, PSA 91.23, QED 0.35
Compound (SMILES): O=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12
InChIKey: DECHCVMZNFKMLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 453.34, ALogP 4.51, HBA 5, HBD 3, PSA 82.95, QED 0.42
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: XPRWPAHCXZUIPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.23, ALogP 3.42, HBA 4, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): O=c1[nH]c(CN2CCC2)nc2c1oc1ccc(Br)cc12
InChIKey: KZLQFLHBCDGIBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.17, ALogP 2.64, HBA 4, HBD 1, PSA 62.13, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIKey: OOINHKLROPYETD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 377.24, ALogP 2.18, HBA 5, HBD 1, PSA 65.37, QED 0.74
Compound (SMILES): CC(c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1)N1CCN(C)CC1
InChIKey: SLRQWILFIQMPFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.27, ALogP 2.74, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: UQQRRLPBVIAHKF-QWRGUYRKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.25, ALogP 2.32, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2CC[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: QGIFMDZYUIQIRA-RYUDHWBXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.28, ALogP 2.71, HBA 5, HBD 1, PSA 65.37, QED 0.71
Compound (SMILES): CN1CCCC(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNXYPVWPNANYAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 376.25, ALogP 3.32, HBA 4, HBD 1, PSA 62.13, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CC(O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: HPHKSCVZUSQYGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.17, ALogP 1.61, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Cl)cc43)c(=O)[nH]2)CC1
InChIKey: QOHJZKISICESGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 332.79, ALogP 2.07, HBA 5, HBD 1, PSA 65.37, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(I)cc43)c(=O)[nH]2)CC1
InChIKey: NCUSDXPQLMTWTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.24, ALogP 2.02, HBA 5, HBD 1, PSA 65.37, QED 0.64
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(C5CC5)cc43)c(=O)[nH]2)CC1
InChIKey: HEOZBPOPPDUPGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 338.41, ALogP 2.29, HBA 5, HBD 1, PSA 65.37, QED 0.79
Compound (SMILES): CC(=O)c1ccc2oc3c(=O)[nH]c(CN4CCN(C)CC4)nc3c2c1
InChIKey: MZXRFYLHTPTREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.38, ALogP 1.62, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O
InChIKey: VPCSYAVXDAUHLT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 487.14, ALogP 5.25, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: MEAGUOMGJAPVGX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 357.41, ALogP 4.34, HBA 4, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)O)c(Cl)c2Cl)ccc1O
InChIKey: JOXRETWDGCJHLX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 432.69, ALogP 5.68, HBA 4, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c(C)c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: RKNMDWYQIVLKAB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.43, ALogP 4.65, HBA 4, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: DJHXUFXPDYXOPH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 383.44, ALogP 4.52, HBA 4, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCC3)ccc1O
InChIKey: LMEVODFUJDFMGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.31, ALogP 4.97, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCCC3)ccc1O
InChIKey: GZEXEJKRKKWNSD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.34, ALogP 5.36, HBA 4, HBD 3, PSA 95.86, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: DOZADTKWJRWWHA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 369.42, ALogP 4.13, HBA 4, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): Cc1cc(C(=O)NCC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: BWPGMDHCTINHBA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 383.44, ALogP 3.92, HBA 4, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): Cc1cc(NS(=O)(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: INVAEJCVXVGXIA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.5, ALogP 3.93, HBA 5, HBD 3, PSA 112.93, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Cc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: OBCTYXFEJVMWDM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 381.47, ALogP 4.32, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: UKASJWLVYRRBEG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed-type inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli TB1 cells using p-NPP as substrate by double reciprocal plot analysis
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.72, ALogP 2.45, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2ccc(F)cc2s1
InChIKey: UDFXNMBUUULLGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed-type inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli TB1 cells using p-NPP as substrate by double reciprocal plot analysis
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.27, ALogP 1.94, HBA 5, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GWAJYOYPXYSDHT-IOWSJCHKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 571.63, ALogP 3.95, HBA 5, HBD 3, PSA 103.43, QED 0.44
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GFOFSWUKCXORBM-OUTSHDOLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 558.59, ALogP 3.17, HBA 6, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins in the presence of 50% human serum
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)c(Cl)c(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: RFEWOLIROHKSKX-IADCTJSHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 593.03, ALogP 3.82, HBA 6, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): C[C@@]1(c2cc(F)c(Cl)c(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: OPTPGWMNIOROHR-KYJUHHDHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 607.06, ALogP 4, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): CC[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: YYIRLNHPNVBRKV-CDZUIXILSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 586.64, ALogP 3.73, HBA 6, HBD 3, PSA 116.32, QED 0.42
Compound (SMILES): OB1OCCc2ccccc21
InChIKey: CKEWCFGVNDVQSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 1949 nM (pChEMBL 5.710000038146973)
Descriptors: MW 147.97
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: NWQGBNZUYPMVQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.44, ALogP 3.6, HBA 5, HBD 1, PSA 84, QED 0.66
Compound (SMILES): CCC(=O)N(Cc1cccc(OC)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: BBDSQBYQDMNAJL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.37, ALogP 2.96, HBA 5, HBD 1, PSA 84, QED 0.73
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC)cc1)c1cc(Cl)cc(-c2nnn[nH]2)c1
InChIKey: JANNAONJIXKRKO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.88, ALogP 4.25, HBA 5, HBD 1, PSA 84, QED 0.61
Compound (SMILES): CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: NEVOHAXMHIALQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.43, ALogP 3.74, HBA 5, HBD 1, PSA 84, QED 0.67
Compound (SMILES): N#CCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
InChIKey: FBRRZHQAUQODEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 315.38, ALogP 4.78, HBA 3, HBD 1, PSA 61.58, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
InChIKey: YFFJZYDSWBTDHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.5, ALogP 5.39, HBA 4, HBD 2, PSA 76.12, QED 0.33
Compound (SMILES): CN(C)CCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
InChIKey: VGZNWCWWERCEPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.44, ALogP 4.43, HBA 3, HBD 1, PSA 41.03, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)NO
InChIKey: LBKYPJCBYUCLNW-JQWIXIFHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by UV/VIS spectrophotometry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 279.34, ALogP 1.41, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: GKMHOQOLPKVIEQ-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by UV/VIS spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 1.6, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)NCc1ccccc1)C(=O)NO
InChIKey: WCDZXFCWQCZLHJ-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by UV/VIS spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 297.38, ALogP 1.11, HBA 4, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)NCCc1ccccc1)C(=O)NO
InChIKey: NQSWZMRCVJAUPQ-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by UV/VIS spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.37, ALogP 1.45, HBA 3, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2Cl)cc1
InChIKey: RSOFSWHYZCGXSL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human neutrophil assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and A23187 measured after 10 mins by ELISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.97, ALogP 7.09, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Cc1ccccc1COc1ccc(-c2onc(C)c2-c2ccc(Cl)cc2)c(O)c1
InChIKey: OEYVIZBEEHPIEK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.88, ALogP 6.56, HBA 4, HBD 1, PSA 55.49, QED 0.41
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cccc(-c2nnn[nH]2)c1
InChIKey: OHJRRLRVZSBFGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.45, ALogP 3.36, HBA 6, HBD 1, PSA 93.23, QED 0.66
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: IMXWHSQEAKBLFF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change incubated for 20 mins prior to PGD2-challenge measured after 10 mins by flow cytometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.44, ALogP 3.5, HBA 6, HBD 1, PSA 93.23, QED 0.64
Compound (SMILES): CCC(=O)N(Cc1cccc(C(F)(F)F)c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: WXCYUCDZYGCZKX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.83, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: RDDJIRJLHGHBFB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.83, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: WZEGCAWKLRVSGX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.34, ALogP 3.97, HBA 4, HBD 1, PSA 74.77, QED 0.67