lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c(C)c1
InChIKey: JCWMQJAYCYPZJA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.61, ALogP 6.47, HBA 5, HBD 1, PSA 68.29, QED 0.33
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1
InChIKey: RNWYZQSSWAEMQT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.48, ALogP 5.79, HBA 5, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: BENLNNHVUOCUNH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 510.59, ALogP 3.28, HBA 8, HBD 0, PSA 86.77, QED 0.41
Compound (SMILES): CCC(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: YYWKEVDSAGWUQZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to human thyroid hormone receptor alpha 1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 447.11, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(C(C)C)cc2)c2occc12
InChIKey: HTSCHMRLDFRKFC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.4, ALogP 5.05, HBA 5, HBD 1, PSA 68.9, QED 0.63
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(C(C)(C)C)cc2)c2occc12
InChIKey: ODTOFSSMIUYEDR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 368.43, ALogP 5.23, HBA 5, HBD 1, PSA 68.9, QED 0.62
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2cccc(Cl)c2)c2ccoc12
InChIKey: NMSLIDLYGVTWMK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2cccc(C)c2)c2ccoc12
InChIKey: OQNXRCFLJJTWFY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.35, ALogP 4.24, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCCCC#N)cc2)c(C)c1
InChIKey: FZUYYRODAFUAJO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.58, ALogP 5.57, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2cccc(OC(F)(F)F)c2)c2ccoc12
InChIKey: IZHNWRPUOUNYOL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.32, ALogP 4.83, HBA 6, HBD 1, PSA 78.13, QED 0.6
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCCCCC#N)cc2)c(C)c1
InChIKey: BFXPGUOWTAMDMA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.6, ALogP 5.96, HBA 6, HBD 1, PSA 92.08, QED 0.39
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(CO)cc2)c(C)c1
InChIKey: XNLJYFXMDVHPAR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 396.51, ALogP 4.38, HBA 5, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1CS2
InChIKey: COFOABYDLYTAJX-UHFFFAOYSA-N
Target: DNA helicase IV (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P15038
Assay: Inhibition of ATPase activity of Helicase4 from Escherichia coli in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.36, ALogP 3.71, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2cccc(C(=O)O)c2)c2ccoc12
InChIKey: NUQNGPOVZFAVSZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.33, ALogP 3.63, HBA 6, HBD 2, PSA 106.2, QED 0.65
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2cccc([N+](=O)[O-])c2)c2ccoc12
InChIKey: DCDPGGLYIGLVAW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.32, ALogP 3.84, HBA 7, HBD 1, PSA 112.04, QED 0.41
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)c1
InChIKey: LCYLDOJAFVGJFY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.51, ALogP 4.9, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2cccc(OCc3ccccc3)c2)c(C)c1
InChIKey: HAAZWMZOANFUBC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 472.61, ALogP 6.47, HBA 5, HBD 1, PSA 68.29, QED 0.33
Compound (SMILES): COc1cc(COc2ccc(S(=O)(=O)c3ccc(C)nc3Nc3c(C)cc(C)cc3C)cc2)cc(OC)c1
InChIKey: NRADHZJFMWTHGX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 532.66, ALogP 6.49, HBA 7, HBD 1, PSA 86.75, QED 0.26
Compound (SMILES): CCCCCSc1nc(O)c2sc(N)nc2n1
InChIKey: IBZXBNSXCINDKB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 2.66, HBA 7, HBD 2, PSA 84.92, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1cc(CC(=O)O)ccc1SC2
InChIKey: OWUJPQVKEBVLJL-UHFFFAOYSA-N
Target: DNA helicase IV (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P15038
Assay: Inhibition of ATPase activity of Helicase4 from Escherichia coli in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.39, ALogP 3.11, HBA 4, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1ccc2c(c1)CSc1ccc(CC(=O)O)cc1C2=O
InChIKey: SALAYBYCGYNWCE-UHFFFAOYSA-N
Target: DNA helicase IV (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P15038
Assay: Inhibition of ATPase activity of Helicase4 from Escherichia coli in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.36, ALogP 3.46, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): COc1ccc(COc2c(C(C)=O)c(O)c(OC)c3occc23)cc1
InChIKey: VTCWIEZUIUIHBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.35, ALogP 3.94, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): Nc1nc2nc(SCc3ccccc3)nc(O)c2s1
InChIKey: QQOQHSHHKCCCHB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.37, ALogP 2.67, HBA 7, HBD 2, PSA 84.92, QED 0.57
Compound (SMILES): CCCCCSc1nc(O)c2scnc2n1
InChIKey: QONMYXCFINJDMT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.37, ALogP 3.07, HBA 6, HBD 1, PSA 58.9, QED 0.51
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccccc2F)c2occc12
InChIKey: PRJDOBDSDAQEAD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.31, ALogP 4.07, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O
InChIKey: JFWOJRCRRTUMLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.24, ALogP 2.14, HBA 6, HBD 3, PSA 120.9, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1
InChIKey: FOMNYBUNFIUPHX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding to human V2 receptor expressed in LV2 cells by cAMP production
Measurement: EC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 449.44, ALogP 5.5, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NO
InChIKey: KHIJFBYFZGRQIN-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 290.32, ALogP 0.63, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1cccc(F)c1)C(=O)NO
InChIKey: DIRDHNRVVIUHCM-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.32, ALogP 0.63, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NO
InChIKey: YTPCYIJOGYXFQQ-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 290.32, ALogP 0.63, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(-c3ccccc3)cc2)c2occc12
InChIKey: HKBYKMUEYIGTPV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.42, ALogP 5.6, HBA 5, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2cccc(OC(F)(F)F)c2)c2occc12
InChIKey: AJLQKCUXGWXKQR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.32, ALogP 4.83, HBA 6, HBD 1, PSA 78.13, QED 0.6
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Pyruvate-flavodoxin oxidoreductase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni
UniProt: Q0P8E1
Assay: Inhibition of PFOR Campylobacter jejuni
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: VGVYBVTUILCGFQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 277.35, ALogP 2.61, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CC=O)C1CC[C@@H]2O
InChIKey: MUIBEBOESLAUGZ-IHMSJTIWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 3.24, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: PHTDYRLBGIJZIK-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.35, ALogP 0.8, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)c1
InChIKey: LPWUUBZYNSITDQ-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.35, ALogP 0.8, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)ccc1F
InChIKey: OTOLRSAMHBIUHP-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.34, ALogP 0.94, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)cc1
InChIKey: YUJRJGALCKVVRD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.24, ALogP 3.37, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): C=CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: SKEXCOMDSMNEFW-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: KXSSYAVCFIIHEF-BHZMNEKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 2329 nM (pChEMBL 5.630000114440918)
Descriptors: MW 304.47, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: JOBHPNMZPULXCR-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 5155 nM (pChEMBL 5.289999961853027)
Descriptors: MW 318.5, ALogP 4.45, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C(=O)NO)ccc1F
InChIKey: PGNDHTMCXOFNMS-SSDOTTSWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 276.29, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
InChIKey: FUZMZNXPKIXFFW-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 290.32, ALogP 0.7, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CCCC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
InChIKey: OUZHNKSAQNAXTF-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 318.37, ALogP 1.48, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4F)CC3)c(=O)[nH]2)ccc1C
InChIKey: LYNNETNJMPHXJF-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 702.73, ALogP 5.17, HBA 9, HBD 3, PSA 132.67, QED 0.16
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3CO)c(=O)[nH]2)ccc1C
InChIKey: XHSSTBPTQHSWCP-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 678.74, ALogP 3.74, HBA 10, HBD 4, PSA 152.9, QED 0.16
Compound (SMILES): CCCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: CVPGQDNYMOXQHO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.3, ALogP 4.07, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)cc1
InChIKey: FTGXVMKHXANBNY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.27, ALogP 3.76, HBA 3, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): CCCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)c(C(F)(F)F)c1
InChIKey: MPAUXBWDHQEKEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.26, ALogP 4.78, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1N1CCCCC1
InChIKey: SQMGMTABGQYJDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.33, ALogP 4.68, HBA 6, HBD 0, PSA 55.95, QED 0.46
Compound (SMILES): CCC(CC)n1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: QLIMCNSKOVRYLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.34, ALogP 5.92, HBA 5, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(F)c2)c2ccc3c(c2)CN(CCC(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: YFKDDYKOGLKXSH-FXZPAHAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.67, ALogP 5.34, HBA 4, HBD 1, PSA 47.02, QED 0.44
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N(C)CCN(C)C)cc(C)c3c2)cc1
InChIKey: ACSLJTYYCFGVHX-JLHYYAGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.54, ALogP 4.5, HBA 4, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnn(-c2ccccc2)c1
InChIKey: AZPMNBDRAVVHOL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.55, ALogP 3.98, HBA 8, HBD 2, PSA 118.96, QED 0.36
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
InChIKey: GJDMUUMQUOZBJD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 260.27, ALogP 1, HBA 5, HBD 0, PSA 89.75, QED 0.59
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BXBFMMVPEVZRIH-PROZZQCMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 579.66, ALogP 7.06, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1
InChIKey: DDQGJTMUAYKRHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.41, ALogP 1.56, HBA 4, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: ZSWVWJIZHBEHGJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.44, ALogP 3.04, HBA 6, HBD 2, PSA 101.14, QED 0.75
Compound (SMILES): CCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
InChIKey: RUCXEVOCSDADAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 289.38, ALogP 2.92, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VCQDNEMHUASJMM-JFXUYYLNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 562.84, ALogP 7.86, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UOZGHCIJZMDPFA-LULZRBEKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 607.71, ALogP 7.84, HBA 4, HBD 2, PSA 66.76, QED 0.14
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIKey: KTZGKERIFAEKAW-RLKFXKHSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 602.86, ALogP 8.64, HBA 5, HBD 0, PSA 69.67, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: YGJXFNJFIOMUNQ-KZLBVNOOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 604.87, ALogP 8.43, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): Cn1ncc(/C=C/C(=O)c2ccccc2)c(Cl)c1=O
InChIKey: QZWRNJWIFVQIAF-BQYQJAHWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 274.71, ALogP 2.33, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC
InChIKey: JCUNURGXJBYRFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482, ALogP 6.01, HBA 5, HBD 2, PSA 70.15, QED 0.35
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: TURWKCNNQKWOTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 439.88, ALogP 3.44, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(C(=O)c1ccc(I)cc1)N1CCCC1
InChIKey: QXBWECFEEZMKTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCCC(C(=O)c1cccc(I)c1)N1CCCC1
InChIKey: NYDUTEZMPZHSRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cn1ncc(/C=C\C(=O)c2ccccc2)c(Cl)c1=O
InChIKey: QZWRNJWIFVQIAF-FPLPWBNLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 274.71, ALogP 2.33, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCOc1c(/C=C/C(=O)c2ccccc2)cnn(C)c1=O
InChIKey: ZYIUJYQYPHQSFL-MDZDMXLPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 284.32, ALogP 2.08, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCC3CCCCO3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: MMXVTCDRSYJTRK-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 625.67, ALogP 5.85, HBA 8, HBD 4, PSA 160.09, QED 0.14
Compound (SMILES): CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PKKRQPPSMXAKFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.92, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CCCCN(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)CCCC
InChIKey: GHQPLJWMCNPRIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.99, ALogP 5.41, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): CCCC(CN1CCCC1)C(=O)c1ccc(C)cc1
InChIKey: CZICWAXMIHSKKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Nc1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1
InChIKey: WINGKYUYIKCLMA-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.46, ALogP 3.71, HBA 7, HBD 4, PSA 113.52, QED 0.36
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CCC(=O)O)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: JBRMBTUADMJWQH-FXZPAHAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.68, ALogP 5.17, HBA 5, HBD 1, PSA 56.25, QED 0.43
Compound (SMILES): Brc1cc(CN2CCCCC2)cc(Br)c1OCCCN1CCCCC1
InChIKey: LHICIPDDOYLSSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.28, ALogP 5.45, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: QTRVZMFRXOALDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 440.87, ALogP 2.84, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CC(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: RADOBVBWYWWWKV-UDKTZTBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 499.66, ALogP 4.52, HBA 5, HBD 2, PSA 67.25, QED 0.5
Compound (SMILES): CC[C@@H](CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc12
InChIKey: ZWIOHZARRGGENW-HNNXBMFYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.59, ALogP 4.94, HBA 9, HBD 3, PSA 106.18, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CCC(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: LWDBFMLELKVTQP-UDKTZTBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.66, ALogP 4.87, HBA 5, HBD 2, PSA 67.25, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: OOUBNAURBOKHOI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to human thyroid hormone receptor alpha 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 517.25, ALogP 7.33, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CCCC(C(=O)c1ccc(C#N)cc1)N1CCCC1
InChIKey: AQQRGNNYEPRIIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 256.35, ALogP 3.01, HBA 3, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]ccc23)CCC1
InChIKey: NMFHMHLMLQVGMW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 226.24, ALogP 1.54, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1ccc1[nH]ccc21
InChIKey: KVIRPIKEFDXNQF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 186.17, ALogP 1.05, HBA 2, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(F)c2)c2ccc3c(c2)CN(CCC(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: IGUISFQCUGYRFS-UDKTZTBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.65, ALogP 5.3, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CN(C)CCN(C)C(=O)c1cccc(Cc2nnc(O)c3ccccc23)c1
InChIKey: NEKUYKVOKDNNFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.45, ALogP 2.56, HBA 5, HBD 1, PSA 69.56, QED 0.73
Compound (SMILES): Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: VFZLFQOBMMOQQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): COc1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1
InChIKey: BRJMSKHFEYVAAH-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 407.47, ALogP 4.14, HBA 7, HBD 3, PSA 96.73, QED 0.48
Compound (SMILES): CCCCCSc1nc(NCCO)c2sc(N)nc2n1
InChIKey: IQWZNPGSAYIIQQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 313.45, ALogP 2.36, HBA 8, HBD 3, PSA 96.95, QED 0.39
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CCC(=O)O)CC3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: XLNBMFNKGUOEFO-SQJKUQPUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 527.71, ALogP 5.21, HBA 5, HBD 1, PSA 56.25, QED 0.41
Compound (SMILES): CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc2cccc(Cl)c2)c(C)c1C
InChIKey: NMWFFNHLGKDPOV-LOSJGSFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.09, ALogP 4.31, HBA 5, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): Cc1cc(N2CCCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XCJZSOSDRGLOMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 488.51, ALogP 4.6, HBA 6, HBD 1, PSA 66.93, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BUMJLIRKJQBOKV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 504.51, ALogP 3.57, HBA 7, HBD 2, PSA 87.16, QED 0.49
Compound (SMILES): CCC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccccc1)N1CCCC1
InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 231.34, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCC(C(=O)c1ccc(F)cc1)N1CCCC1
InChIKey: BQLSUBYYRRZHRK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 249.33, ALogP 3.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc2cc(Cl)ccc2-n2cnnn2)c(C)c1C
InChIKey: GHSSNLVCKZBAIY-AZGAKELHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 585.13, ALogP 3.29, HBA 9, HBD 3, PSA 131.26, QED 0.23
Compound (SMILES): Cc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1
InChIKey: BWTGSGUCWZRNSU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 11.06 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.59, ALogP 5.18, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1
InChIKey: OLQOZUUGUUUOMF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 504.68, ALogP 6, HBA 7, HBD 2, PSA 88, QED 0.28
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: HUINMAHGYCSHAO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 426.95, ALogP 4.21, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
InChIKey: FCINLQHPPAWABH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 269.39, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: YDLJMVKRFGITPS-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 543.05, ALogP 2.36, HBA 9, HBD 3, PSA 131.26, QED 0.25
Compound (SMILES): Nc1nc2nc(SCc3ccccc3)nc(Cl)c2s1
InChIKey: SJNSPSXSWUZBQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by HTRF assay
Measurement: IC50 = 18420 nM (pChEMBL 4.739999771118164)
Descriptors: MW 308.82, ALogP 3.61, HBA 6, HBD 1, PSA 64.69, QED 0.45
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccn2C)cc1)N1CCCC1
InChIKey: ROXOOMBIDGERBZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.44, ALogP 4.14, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VWOCPYLNQOWOQM-PROZZQCMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516.76, ALogP 5.66, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): CC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: HHSRCUBLBZYJPA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to human thyroid hormone receptor alpha 1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.14, ALogP 5.77, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCN(CC)CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BFKOODQGPWJZPE-MXMJEZIOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 571.89, ALogP 7, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@@H]1O
InChIKey: YGJXFNJFIOMUNQ-OKTFDAMASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 604.87, ALogP 8.43, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: MXHYBOCRTUHWOD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to human thyroid hormone receptor alpha 1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.17, ALogP 6.16, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: QBMDICSETMGEGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to human thyroid hormone receptor alpha 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.19, ALogP 6.55, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): Cn1ncc(/C=C/C(=O)c2ccccc2)c(-c2ccccc2)c1=O
InChIKey: GKXNZJUXHVSZFS-OUKQBFOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.36, ALogP 3.34, HBA 4, HBD 0, PSA 51.96, QED 0.55