lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit LMP7 in human DOX40 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: HCSMZVMWZMSHSC-LZNHGOJSSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta1 in human Raji cells incubated for 1 hr by Cy5-NC-001 probe based competitive activity based protein profiling assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintillation counting
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human Norepinephrine transporter by liquid scintillation counting
Measurement: Ki = 1791 nM (pChEMBL 5.75)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human Norepinephrine transporter by liquid scintillation counting
Measurement: Ki = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human Norepinephrine transporter by liquid scintillation counting
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3sccc3c2)C1
InChIKey: MHFUBIDIXOMIAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase mu (SINGLE PROTEIN), Homo sapiens
UniProt: P28827
Assay: Inhibition of PTPmu (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit LMP7 in human INA60 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by dopamine potency shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit LMP7 in human OPM1 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHO cells assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by dopamine potency shift assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15678
Assay: Inhibition of PEZ (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit OPM2 in human OPM1 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of PTPsigma (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Inhibition of UBLCP1 (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of laforin (unknown origin)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human MOLT4 cells by ELISA
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of CDC14A (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 in human MOLT4 cells by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of PTPepsilon (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of MECL1 in human MOLT4 cells by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of PTPalpha (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 in human MOLT4 cells by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Protein-tyrosine phosphatase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16825
Assay: Inhibition Assay: For selectivity studies, the PTPs, including LYP, mPTPA, SHP1-D1C, PTP1B, LMPTP, VHR, Laforin and PTPα-D1D2 were expressed and purified from E. coli. The inhibition assay for these PTPs were performed under the same conditions as SHP2 (D2C) except using a different pNPP concentration corresponding to the Km of the PTP studied.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Mus musculus
UniProt: P28063
Assay: Inhibition of LMP7 in mouse A20 cells by ELISA
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-5 (SINGLE PROTEIN), Mus musculus
UniProt: O55234
Assay: Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Mus musculus
UniProt: P28076
Assay: Inhibition of LMP2 in mouse A20 cells by ELISA
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphavbeta6 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta8 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta8 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at alpha2beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-10/Integrin beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75578
Assay: Antagonist activity at alpha10beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta7 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at alpha2beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(OC(F)(F)F)cc(OC(F)(F)F)c3)c2)NC(=O)OC(C)(C)C)cc1
InChIKey: BJCJPBBEMMYDBF-XZWHSSHBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 750.76, ALogP 7.3, HBA 8, HBD 2, PSA 123.63, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3ccc4c(c3)OCO4)c2)NC(=O)OC(C)(C)C)cc1
InChIKey: WTTJTWCVZLAQTG-URLMMPGGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 626.77, ALogP 5.23, HBA 8, HBD 2, PSA 123.63, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(OC)cc(OC)c3)c2)NC(=O)OC(C)(C)C)cc1
InChIKey: AHYAGCXJMLLYGM-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 642.82, ALogP 5.52, HBA 8, HBD 2, PSA 123.63, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3ccccc3OC)c2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: DYKNBXYHJJPUKB-JEHIEQBDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 668.81, ALogP 4.48, HBA 9, HBD 2, PSA 132.86, QED 0.26
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)nc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: ARVVPZPVJIHPFU-YSBBDDPKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.46, ALogP 5.42, HBA 3, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CC/C(=C(/c1csc(/C=C/C(=O)O)c1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: HWSNOZGVCZQWKD-TWLOCDASSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.5, ALogP 6.09, HBA 3, HBD 2, PSA 65.98, QED 0.3
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccnc1C
InChIKey: HPOBSOONWTYNBZ-XXFINSALSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.49, ALogP 5.73, HBA 3, HBD 2, PSA 78.87, QED 0.4
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccncc1C
InChIKey: WZTDOSIMIYYGFV-XSRRHSMZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.49, ALogP 5.73, HBA 3, HBD 2, PSA 78.87, QED 0.4
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cnccc1C
InChIKey: FWEZMXHWKATMNY-XSRRHSMZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.49, ALogP 5.73, HBA 3, HBD 2, PSA 78.87, QED 0.4
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccncc1Cl
InChIKey: YETVELOSHRLHDE-XELCXUBQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.91, ALogP 6.08, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cscc1C
InChIKey: AOWPNEHSNGFHED-PDCBNWDTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 414.53, ALogP 6.4, HBA 3, HBD 2, PSA 65.98, QED 0.36
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1Cl
InChIKey: LZVNCFNDQVAKET-QARSQNMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 428.92, ALogP 6.68, HBA 2, HBD 2, PSA 65.98, QED 0.27
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Cl)c1
InChIKey: FNPBSZAJZKLOLM-LDPXRHKHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.92, ALogP 6.68, HBA 2, HBD 2, PSA 65.98, QED 0.27
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1
InChIKey: FKFFBCYANWWUGF-OCCQGNCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.92, ALogP 6.68, HBA 2, HBD 2, PSA 65.98, QED 0.27
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1C#N
InChIKey: REVXGMJBPXMJCS-MVIRSQBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.48, ALogP 5.9, HBA 3, HBD 2, PSA 89.77, QED 0.3
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(C#N)c1
InChIKey: IWXJZZOYVNLIOY-YRLLLCFKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.48, ALogP 5.9, HBA 3, HBD 2, PSA 89.77, QED 0.3
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1
InChIKey: ZRSQCVVTBIYEHE-HMVHHGGDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.48, ALogP 5.9, HBA 3, HBD 2, PSA 89.77, QED 0.3
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1C
InChIKey: OWILQQLRRDHHNQ-USWLQZPQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.5, ALogP 6.34, HBA 2, HBD 2, PSA 65.98, QED 0.29
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1S(C)(=O)=O
InChIKey: JOXWDTFEGLTGOU-FDTZCEHLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 472.57, ALogP 5.43, HBA 4, HBD 2, PSA 100.12, QED 0.28
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1OC
InChIKey: DVCGFGFMOUUALV-FDTZCEHLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.5, ALogP 6.04, HBA 3, HBD 2, PSA 75.21, QED 0.28
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1C
InChIKey: CVCIYXIXOTZBEE-REBLKOJRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.51, ALogP 6.21, HBA 3, HBD 2, PSA 89.77, QED 0.28
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1Cl
InChIKey: VEOABZQSUJRZEG-KDPSZLDMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.93, ALogP 6.55, HBA 3, HBD 2, PSA 89.77, QED 0.26
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CC(C)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: BELNSFQGUZLZDP-QTKFDMFMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1109.31
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C)(C/C=C/C(C)(C)O)[C@H]3CC[C@]4(C)[C@@H]3[C@H](O)C[C@@H]3[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]34C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: QJCPQBFGISCIQN-AERVORIBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 963.17, ALogP -1.06, HBA 19, HBD 13, PSA 318.37, QED 0.08