lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C=O)cc1OC
InChIKey: WJUFSDZVCOTFON-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 166.18, ALogP 1.52, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CCC[C@@H]1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-XHDPSFHLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PIVMTFAQYOJGLA-BLECARSGSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 782.99, ALogP -1.32, HBA 9, HBD 13, PSA 335.7, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VIJSPAIQWVPKQZ-BLECARSGSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 797.02, ALogP -0.93, HBA 9, HBD 13, PSA 335.7, QED 0.03
Compound (SMILES): CN(CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: AFFCTPXDLCCREL-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in human Jurkat cells by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.46, ALogP 2.9, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: XIRTZNQDBRXUOJ-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)OCCCCCCNC(=O)c3ccc4c(c3)C(=O)c3cc(C(=O)NCCCCCCO)ccc3C4=O)O2)c(=O)n1
InChIKey: XXBIBKLFFWSTHM-HALMISTCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 1176.96
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding affinity to p38beta
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
InChIKey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Aβ40 inhibition assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): CP(C)(=O)c1ccc(Nc2nc(C3CCCC3)nc3c2ncn3CCc2cccc(O)c2)cc1
InChIKey: VVOYROSONSLQQK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.53, ALogP 5.42, HBA 7, HBD 2, PSA 92.93, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: HMGDKYUJSFVHIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): O=C(Oc1ccccc1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: OWVMRDGGCRCTDL-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Surface Plasmon Resonance (SPR) Assay: To establish binding constants for the compounds/drugs to PAI-1, an indirect approach using surface plasmon resonance (SPR) was employed. Varying concentrations of each compound were preincubated with PAI-1 in solution and then passed over immobilized anhydrotrypsin (Molecular Innovations) using a Biacore 2000 optical biosensor, and the loss of PAI-1 binding to anhydrotrypsin was quantified. Bovine anhydrotrypsin was immobilized to CM5 SPR chips at the levels of ~2000 response unit (RU) in 10 mM sodium acetate, pH 5.0. The reference flow cell surface was left blank to serve as a control. Remaining binding sites were blocked by 1 M ethanolamine, pH 8.5. All binding reactions were carried out in assay buffer. PAI-1 at 2 nM was first incubated with the indicated concentrations of inhibitor in running buffer for at least 15 min at 23 C.The slope of the association phase of PAI-1 binding to an immobilized ligand (e.g., vitronectin or anhydrotrypsin) has been shown to have a linear relationship.
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.32, ALogP 2.36, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2F)n(-c2ccccc2)n1
InChIKey: KQWSQLVPFGGLET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 501.52, ALogP 5.31, HBA 6, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2F)cc1
InChIKey: IRXQBBBHXREDEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.55, ALogP 5.62, HBA 6, HBD 4, PSA 129.72, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2F)cn1
InChIKey: SATKOPLRFNGESK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 530.56, ALogP 5.02, HBA 8, HBD 3, PSA 131.75, QED 0.29
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1
InChIKey: QWZQPWUWGYGVOC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as renilla luciferase transactivation activity
Measurement: EC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.88, ALogP 4.13, HBA 6, HBD 1, PSA 85.84, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2Cl)CC1
InChIKey: DBPDHFWBWJNZSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.04, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1
InChIKey: QKFHNOPORKWPCI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.81, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2Cl)CC1
InChIKey: BAQPYTMHDYMJTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cl)CC1
InChIKey: SQRJOOHMAHJJTB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO-K1 cells coexpressing Gqi5 chimeric G-protein assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.86, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2Cl)CC1
InChIKey: JQRLKSBFNGHMGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO-K1 cells coexpressing Gqi5 chimeric G-protein assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.85, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: HHFNUPNPOFOJPD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 594.41, ALogP 7.93, HBA 3, HBD 1, PSA 55.56, QED 0.22
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YYIOQINMOGBBMF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 632.07, ALogP 7.85, HBA 4, HBD 1, PSA 64.79, QED 0.16
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H](CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YYIOQINMOGBBMF-MHZLTWQESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 632.07, ALogP 7.85, HBA 4, HBD 1, PSA 64.79, QED 0.16
Compound (SMILES): COCCOc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: OSMJTLDDZBOMDZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 634.04, ALogP 7.3, HBA 5, HBD 1, PSA 74.02, QED 0.17
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: FLBRXCIMTTVIKZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 618.04, ALogP 7.46, HBA 4, HBD 1, PSA 64.79, QED 0.18
Compound (SMILES): CC(=O)N(C)Cc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: LDJHYSRTVHXITO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 645.07, ALogP 7.25, HBA 4, HBD 1, PSA 75.87, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cc(CCCN(C)C)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: DYGTZUDCRYLTSM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 645.11, ALogP 7.77, HBA 4, HBD 1, PSA 58.8, QED 0.16
Compound (SMILES): COCCCc1cc(Cl)c(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: PQAFUDFHGAKJHZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 666.52, ALogP 8.51, HBA 4, HBD 1, PSA 64.79, QED 0.16
Compound (SMILES): CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YZBKPKKTDXQEEB-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 415.48, ALogP 4.4, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4cc(F)ccc4n3)CC2)c1
InChIKey: SLUPAIOEVWITQU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor by radioligand displacement assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.48, ALogP 3.01, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIKey: DAHCXLGKBDYGNR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor by radioligand displacement assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(CCO)CC1
InChIKey: OZXHZHSFZLIIAV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.9, ALogP 3.65, HBA 3, HBD 2, PSA 55.81, QED 0.77
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(CCO)CC1
InChIKey: VVLODOPNAHKFPY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.35, ALogP 3.76, HBA 3, HBD 2, PSA 55.81, QED 0.71
Compound (SMILES): Cc1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)n1
InChIKey: GIHKGZFPSSNFJQ-JISGFXAGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 569.48, ALogP 6.48, HBA 5, HBD 0, PSA 68.46, QED 0.33
Compound (SMILES): CCc1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)n1
InChIKey: OLBVNQGFVBFGMT-DQAAWZIYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 583.5, ALogP 6.74, HBA 5, HBD 0, PSA 68.46, QED 0.3
Compound (SMILES): CC(C)c1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)n1
InChIKey: JBANDCXQHHODFB-LFHWKTFOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 597.53, ALogP 7.3, HBA 5, HBD 0, PSA 68.46, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WBJKVEOYVSBOSF-NHQLDELESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 571.49, ALogP 6.2, HBA 4, HBD 0, PSA 55.84, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(N3CCC(O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BMQGHJWOPAPENX-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.55, ALogP 6.05, HBA 4, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC(O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZAFKYFNYLKNJME-LARMGAJPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.54, ALogP 7.11, HBA 3, HBD 1, PSA 49.77, QED 0.38
Compound (SMILES): COCCN(C(=O)c1cnc(-c2cccc(C)c2C)cn1)c1ccc(OC)nc1
InChIKey: YWIMUONNODRZHD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.46, ALogP 3.46, HBA 6, HBD 0, PSA 77.44, QED 0.61
Compound (SMILES): Cn1c(=O)n(C)c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc21
InChIKey: KYQYCORGDLOBLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.58, ALogP 5.33, HBA 8, HBD 2, PSA 108, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3n(C)c(=O)n4C)cc2F)cc1
InChIKey: HBCKZOYSBBEKCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 543.6, ALogP 5.64, HBA 8, HBD 2, PSA 108, QED 0.3
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIKey: WYDDMWQXUGWJIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.65, ALogP 6.2, HBA 7, HBD 4, PSA 129.72, QED 0.19
Compound (SMILES): COc1cccc(-c2ccccc2CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1
InChIKey: LNCIRKANLWFJFG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as renilla luciferase transactivation activity
Measurement: EC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.9, ALogP 4.54, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3ccc(C)cc3C)cnc21
InChIKey: XLMANSLWCIMZAE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as renilla luciferase transactivation activity
Measurement: EC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.83, ALogP 3.65, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CC1
InChIKey: ICPCKPPISUAYOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO-K1 cells coexpressing Gqi5 chimeric G-protein assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.85, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2Cl)CC1
InChIKey: HIFXMAOMJYCUPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO-K1 cells coexpressing Gqi5 chimeric G-protein assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.84, ALogP 4.01, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cc(CCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: QZRDZGGZGABLDM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.03, ALogP 7.73, HBA 4, HBD 1, PSA 79.35, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(C[C@@H](CN)C(=O)N(Cc3cc(CCCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: BOGNZMNIJKBCJR-MHZLTWQESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 627.06, ALogP 8.12, HBA 4, HBD 1, PSA 79.35, QED 0.17
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cc(CCCO)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: JYRFCCLPIJHNRI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 618.04, ALogP 7.2, HBA 4, HBD 2, PSA 75.79, QED 0.18
Compound (SMILES): COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)cn1
InChIKey: GZPYZOSKISZVND-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 633.06, ALogP 7.25, HBA 5, HBD 1, PSA 77.68, QED 0.17
Compound (SMILES): COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: XDQLMSRLTKRTOW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 649.06, ALogP 6.49, HBA 5, HBD 1, PSA 91.73, QED 0.11
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC2CN(c2ncc4ccccc4n2)C3)c1
InChIKey: KCYPZENJVAFAOH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor by radioligand displacement assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2CN3c2ncc3cc(F)ccc3n2)c1
InChIKey: ZSZAGDVIYLYNLE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor by radioligand displacement assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.49, ALogP 3.15, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c12
InChIKey: DXZCXZCCPLYVDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine cell-based ELISA
Measurement: IC50 = 15070 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.38, ALogP 3.43, HBA 5, HBD 3, PSA 93.61, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
InChIKey: IMNBYLUXBBXZIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine cell-based ELISA
Measurement: IC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccncc2)CC1
InChIKey: VJHPESATXUYLSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 452.96, ALogP 5.25, HBA 3, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1
InChIKey: SLKZDILCMYJAFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.98, ALogP 4.84, HBA 4, HBD 2, PSA 74.49, QED 0.54
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GBLKXDMYYHFUTP-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 569.52, ALogP 6.98, HBA 3, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AOFHRGLJDIIBPP-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 571.53, ALogP 7.06, HBA 3, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LRJYGHMKTIYPPQ-OMKJIRLASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 624.64, ALogP 8.06, HBA 3, HBD 0, PSA 32.78, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3CCN(C(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JUILYWDUKXVHHE-OMKJIRLASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 626.66, ALogP 8.14, HBA 3, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@H]([C@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-LEWJYISDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.5, ALogP 4.52, HBA 3, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1
InChIKey: ZMBDQSBUBMMIRB-QXWFJRNPSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 504.7, ALogP 5.3, HBA 5, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Sc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccc2)n1
InChIKey: OTPQJJMKSFOAHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 499.6, ALogP 5.53, HBA 6, HBD 4, PSA 120.49, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Sc3ccnc4[nH]c(=O)[nH]c34)cc2)cc1
InChIKey: OLCXLZGUNRVCHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.63, ALogP 5.84, HBA 6, HBD 4, PSA 120.49, QED 0.24
Compound (SMILES): CCCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: YMYKJEXCZOHXBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.52, ALogP 4.59, HBA 6, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(C(C)(C)C)n1
InChIKey: WZJYDEUEPVUIQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.54, ALogP 4.94, HBA 6, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): CCc1nn(C)c2ncc(C(=O)NCC3Cc4ccccc4C3)c(Cl)c12
InChIKey: ZMVXFOVZINVXSB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as renilla luciferase transactivation activity
Measurement: EC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.87, ALogP 3.33, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: PVTVKIDYHUXCHW-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.43, ALogP 2.79, HBA 5, HBD 1, PSA 80.81, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N
InChIKey: JAKDICIOTSABEG-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.4, ALogP 3.68, HBA 5, HBD 1, PSA 80.81, QED 0.69
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIKey: MADLMWLQBKXXTR-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.41, ALogP 2.65, HBA 5, HBD 1, PSA 95.37, QED 0.77
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3)c2)N=C1N
InChIKey: BYOHYWAJTOLKKC-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.39, ALogP 2.92, HBA 4, HBD 1, PSA 71.58, QED 0.78
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC2CCN3c2ncc3cc(F)ccc3n2)c1
InChIKey: BRINWJIGTBMZEN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor by radioligand displacement assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.49, ALogP 3.15, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): O=C(c1cc(Cl)ccc1-n1nccn1)N1CC2CC(C1)N(c1ncc3cc(F)ccc3n1)C2
InChIKey: HVXSUZLOKRFHBC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor by radioligand displacement assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.9, ALogP 3.35, HBA 7, HBD 0, PSA 80.04, QED 0.46
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1
InChIKey: UQDJFCZMYRCYRQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490.51, ALogP 1.44, HBA 7, HBD 0, PSA 102.45, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)ccc(O)c2F)CC1
InChIKey: OBBOIENHEZGLFT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 476.48, ALogP 1.14, HBA 7, HBD 1, PSA 113.45, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: WPYHRNTUTPZAKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccnnc2)CC1
InChIKey: RWWNLSTZPYFLPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 453.95, ALogP 4.65, HBA 4, HBD 1, PSA 61.36, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccncc2)CC1
InChIKey: FEBDAKOQKSERSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.42, ALogP 5.22, HBA 3, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccnnc2)CC1
InChIKey: OLGOESKHTHMVLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 480.41, ALogP 4.62, HBA 4, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIKey: QLZLMKFQCVKBLY-MSXFZWOLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 516.6, ALogP 3.24, HBA 8, HBD 2, PSA 100.96, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(Cc2ccccc2)n1
InChIKey: XMRFQIBMKVNRGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 497.56, ALogP 5.23, HBA 6, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccn2)n1
InChIKey: CNINRNWIQVUFEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.52, ALogP 4.57, HBA 7, HBD 4, PSA 142.61, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(F)cc2F)n1
InChIKey: OFCSPEQKGMEFMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 519.51, ALogP 5.45, HBA 6, HBD 4, PSA 129.72, QED 0.25
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: HXWDIWWSQLFGJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.46, ALogP 3.72, HBA 6, HBD 4, PSA 129.72, QED 0.4
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3F)c2)N=C1N
InChIKey: GIDCLQLMYYYDAO-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)[C@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-NRFANRHFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)cc(F)c3)c2)N=C1N
InChIKey: AYXHXAPMJNZSFH-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: LPTXNCIBYRGGBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.5, ALogP 1.15, HBA 6, HBD 0, PSA 93.22, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: ZRBJORGEGBDMJS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.5, ALogP 2.17, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: KSULHWUFLCNHQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccn2)CC1
InChIKey: ZIHZMWJPJKTMSZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.49, ALogP 0.55, HBA 7, HBD 0, PSA 106.11, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZSZFDFFMKORUQF-GWPUDWGZSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 6 by surface plasmon resonance assay
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1921.16
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: KCRCHIPXFWUNGB-XMQMWVRNSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 6 by surface plasmon resonance assay
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1524.75
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC1(C)C)C2=O
InChIKey: VQKDVUMXEKQBRJ-BHTBMSJOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 6 by surface plasmon resonance assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1606.9
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC1(C)C)C2=O
InChIKey: WGYWJJXNJFPTML-JHZPGZIOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 6 by surface plasmon resonance assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1590.9
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIKey: XVQSPNCSNCKCMI-PCQLJHSASA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 6 by surface plasmon resonance assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1580.86
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIKey: DFZNYFWFCYPCIR-RTUTXIKTSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 6 by surface plasmon resonance assay
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1500.78
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GRNGOJKQKRCTFF-BGGXCMKMSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 6 by surface plasmon resonance assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1970.18
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIKey: AXZVGDDKFLBKAN-YVNNLAQVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.53, ALogP 3.7, HBA 7, HBD 2, PSA 97.72, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIKey: SWAWWPBWXKGURA-NKVSQWTQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459.51, ALogP 3.31, HBA 7, HBD 2, PSA 97.72, QED 0.58
Compound (SMILES): CNC(=O)Nc1cccc2c1C(=O)/C(=C/c1cn(C)c3nccc(-c4ccccc4)c13)O2
InChIKey: OHMRIQYVXASDES-MOSHPQCFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 4.61, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccccc3)ccnc21
InChIKey: UZKSZCHJTSIAEZ-UNOMPAQXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 368.39, ALogP 4.56, HBA 5, HBD 1, PSA 64.35, QED 0.53