lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: QZHWXBYUIWJGDD-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 426.6, ALogP 5.73, HBA 4, HBD 2, PSA 68.15, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: JZDLPGVYJPWQNT-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.63, ALogP 6.12, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC(COC)COP([O-])(O)=S.[Na+]
InChIKey: KTWPYUZVWBPKHU-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-XDERILFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.548 nM (pChEMBL 9.260000228881836)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2ccccc2)c1
InChIKey: FEQUIPXIENTMJN-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 295.34, ALogP 3.75, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Clc1cc(Cl)cc(N2CCNCC2)c1
InChIKey: LISGMSBYRAXPJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from recombinant muscarinic M2 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.13, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Cc1cc(N2CCNCC2)c2ccccc2n1
InChIKey: XYBLCORUTWKJOI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 227.31, ALogP 1.95, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): Cc1nc(N2CCNCC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: SVALUENWPLKUMZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Cell-Based Assay: PheG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: IC50 = 212.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 302.45, ALogP 2.53, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CCCCCCOS(N)(=O)=O
InChIKey: BJLJBRCPDABXCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 181.26, ALogP 0.79, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): CCCC(CCC)COS(N)(=O)=O
InChIKey: FPKSHVRFEGQGCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 209.31, ALogP 1.42, HBA 3, HBD 1, PSA 69.39, QED 0.69
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: IHMGTTHADPULSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.29, ALogP 4.23, HBA 5, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCOCC2)c1
InChIKey: JQPNVLABZWBWEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.45, ALogP 1.95, HBA 7, HBD 2, PSA 99.52, QED 0.8
Compound (SMILES): COc1cc(-c2ccncc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ULSWBNKDTMSHNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.43, ALogP 3.18, HBA 6, HBD 2, PSA 99.94, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccncc2)c1
InChIKey: KEPLBUUTAQCZOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: J7IFZ2
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of GluN1a/GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glutamate/glycine-induced channel current at -60 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 269.05, ALogP 2.25, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant GluN1/GluN2B receptor expressed in human osteosarcoma cells after 5 mins by FLIPR/Ca2+ assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc4[nH]cnc4c3)c2cc1OC
InChIKey: UVCICGUVSJJFGD-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc3c(N)noc3c2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: SAXCQSIHGVEJLK-INIZCTEOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.99, ALogP 3.9, HBA 8, HBD 3, PSA 128.07, QED 0.46
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc3c(N)nccc3c2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: NCPDRHSISPWFOE-IBGZPJMESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.03, ALogP 4.31, HBA 7, HBD 3, PSA 114.93, QED 0.45
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc(CN)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: GHSXVCRYIYQGQL-SFHVURJKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.01, ALogP 3.64, HBA 6, HBD 3, PSA 102.04, QED 0.56
Compound (SMILES): CC(Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C)C(C)(C)C
InChIKey: SFYUYXPZZUJSDY-VYIIXAMBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.02, ALogP 3.57, HBA 6, HBD 4, PSA 125.89, QED 0.38
Compound (SMILES): COCC(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: HDKGLUNOJUAXSC-CVRLYYSRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.97, ALogP 2.17, HBA 7, HBD 4, PSA 135.12, QED 0.35
Compound (SMILES): Cc1ccc(CNc2nc(Cl)c3n(c2=O)[C@H](C(=O)NCc2ccc(C(=N)N)cc2)CC3(C)C)o1
InChIKey: FTOPQVDNDFHXDW-KRWDZBQOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.97, ALogP 3.23, HBA 7, HBD 4, PSA 139.03, QED 0.3
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C)cc1
InChIKey: KYHDRKVDXZQWIA-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C)cc1
InChIKey: KYHDRKVDXZQWIA-CVAIRZPRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2CC)cc1
InChIKey: KHRNSXIHUJHLRG-NBHGPNQESA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.59, ALogP 3.59, HBA 6, HBD 2, PSA 82.62, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-NBCNXNJRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C)cc1
InChIKey: AQODXCHGIFZIIO-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@H]2CC[C@@H]3N2C)cc1
InChIKey: AQODXCHGIFZIIO-CVAIRZPRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)=O)cc1
InChIKey: SCJNQUFRUCWOQD-PAXLWEDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(=O)COC)cc1
InChIKey: GOWCQHQTMSIPRR-NBHGPNQESA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 494.6, ALogP 2.74, HBA 7, HBD 2, PSA 108.92, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)(C)C(=O)NC)cc1
InChIKey: OTOIKFVTBJUTPZ-RBDMOPTHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 521.67, ALogP 3.1, HBA 7, HBD 3, PSA 111.72, QED 0.54
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of GluN1a/GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glutamate/glycine-induced channel current at -60 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.05, ALogP 2.25, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-XWFZLUIHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2S(C)(=O)=O)cc1
InChIKey: NDQIDSZBEUKRAW-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C(C)=O)cc1
InChIKey: JYSGBOOAYHHKRU-PAXLWEDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C2COC2)cc1
InChIKey: NHJAMHLWORQRFH-XWFZLUIHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2S(C)(=O)=O)cc1
InChIKey: VQCWJZWGHDLXCC-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of GluN1a/GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glutamate/glycine-induced channel current at -60 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 269.05, ALogP 2.25, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): CCC[C@@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RAPDHNBJGHCCBN-XDHUDOTRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CCCC1(CCC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RYWJKIRGSBMQLN-IBGZPJMESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.06, ALogP 4.24, HBA 6, HBD 4, PSA 125.89, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC3(CCCC3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIKey: SXJDVALQPLDIFB-KRWDZBQOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 468.99, ALogP 3.22, HBA 6, HBD 4, PSA 125.89, QED 0.38
Compound (SMILES): C[C@@]1(CO)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: PLXLXZRIESUQKG-NYHFZMIOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.95, ALogP 1.66, HBA 7, HBD 5, PSA 146.12, QED 0.31
Compound (SMILES): CNC(=O)[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: UCZBZOOMFBXIHF-NPMXOYFQSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.98, ALogP 1.41, HBA 7, HBD 5, PSA 154.99, QED 0.29
Compound (SMILES): C[C@@]1(C(=O)NCc2ccccc2)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: LANCEUQHFQJIJM-KCWXNJEJSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 562.07, ALogP 2.98, HBA 7, HBD 5, PSA 154.99, QED 0.2
Compound (SMILES): CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: SGRULLUFZUJTLF-LBPRGKRZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.89, ALogP 1.76, HBA 6, HBD 4, PSA 125.89, QED 0.45
Compound (SMILES): CCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: LTPSUJWSMICZOD-ZDUSSCGKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.91, ALogP 2.15, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: OHKPUUFGEUCTFI-AWEZNQCLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.94, ALogP 2.54, HBA 6, HBD 4, PSA 125.89, QED 0.41
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CC1)c2=O
InChIKey: KDQSLRVUMRUHLU-AWEZNQCLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.92, ALogP 2.29, HBA 6, HBD 4, PSA 125.89, QED 0.41
Compound (SMILES): CC(C)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: JQRUQFOTFCVURP-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.97, ALogP 2.79, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCCC1)c2=O
InChIKey: FMDWNZFBBPSANI-INIZCTEOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.98, ALogP 3.07, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CC(C)(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: QEAHCGZDDCKZER-AWEZNQCLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 444.97, ALogP 2.93, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1(CO)CCCC1)c2=O
InChIKey: BPRGJAAARBNIQY-INIZCTEOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487, ALogP 2.44, HBA 7, HBD 5, PSA 146.12, QED 0.3
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NCC1CCCCC1)c2=O
InChIKey: POZRHKCUTNDGCT-SFHVURJKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.03, ALogP 3.71, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: HCONWOFFAXZHQA-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 503, ALogP 2.47, HBA 8, HBD 4, PSA 152.19, QED 0.26
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2
InChIKey: QVDKIDCMKYACQU-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.44, ALogP 1.15, HBA 6, HBD 4, PSA 125.89, QED 0.43
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: RIBIGZGVLGIMMV-INIZCTEOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.5, ALogP 1.89, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CC)CC
InChIKey: CFRLCDDUWRNXPN-SFHVURJKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 424.55, ALogP 2.67, HBA 6, HBD 4, PSA 125.89, QED 0.36
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C[C@@]2(C)CC
InChIKey: SQPZLONZBQGPJQ-HTAPYJJXSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.52, ALogP 2.28, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CCC)CCC
InChIKey: HODMEEMQMYLKEW-FQEVSTJZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.6, ALogP 3.45, HBA 6, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIKey: BOWCZWCYXWJVHD-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.9, ALogP 1.95, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: WNUGSIUWQLMFNK-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.95, ALogP 2.68, HBA 6, HBD 4, PSA 125.89, QED 0.4
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: PSBXYQNRXKCBMB-KRWDZBQOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): C=CC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: NICBZBFIOZDFFA-BXKMTCNYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.99, ALogP 3.24, HBA 6, HBD 4, PSA 125.89, QED 0.27
Compound (SMILES): CCC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RAPDHNBJGHCCBN-BXKMTCNYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): Cc1nc2ccc(Cl)cn2c1-c1ccnc(N)n1
InChIKey: HLCLCIHQZZSHDC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 259.7, ALogP 2.34, HBA 5, HBD 1, PSA 69.1, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat GluN1A/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C)cc1
InChIKey: KYHDRKVDXZQWIA-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C)cc1
InChIKey: KYHDRKVDXZQWIA-CVAIRZPRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2CC)cc1
InChIKey: KHRNSXIHUJHLRG-NBHGPNQESA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.59, ALogP 3.59, HBA 6, HBD 2, PSA 82.62, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-NBCNXNJRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C)cc1
InChIKey: AQODXCHGIFZIIO-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@H]2CC[C@@H]3N2C)cc1
InChIKey: AQODXCHGIFZIIO-CVAIRZPRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)=O)cc1
InChIKey: SCJNQUFRUCWOQD-PAXLWEDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(=O)COC)cc1
InChIKey: GOWCQHQTMSIPRR-NBHGPNQESA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 494.6, ALogP 2.74, HBA 7, HBD 2, PSA 108.92, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)(C)C(=O)NC)cc1
InChIKey: OTOIKFVTBJUTPZ-RBDMOPTHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 521.67, ALogP 3.1, HBA 7, HBD 3, PSA 111.72, QED 0.54
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-XWFZLUIHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2S(C)(=O)=O)cc1
InChIKey: NDQIDSZBEUKRAW-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C(C)=O)cc1
InChIKey: JYSGBOOAYHHKRU-PAXLWEDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C2COC2)cc1
InChIKey: NHJAMHLWORQRFH-XWFZLUIHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2S(C)(=O)=O)cc1
InChIKey: VQCWJZWGHDLXCC-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccccc3Cl)nc21
InChIKey: NYNHWFREQFXWFA-RSVOXEIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]PIA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 506.39, ALogP 4.06, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3cccc(Cl)c3)nc21
InChIKey: JBPIBLYOBJVHKF-CQRLQNNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.39, ALogP 4.06, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccc(-c4ccccc4)cc3)nc21
InChIKey: IHHSUJKYJJRZKL-FZNLZUNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 548.05, ALogP 5.07, HBA 7, HBD 3, PSA 96.09, QED 0.27
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(C#Cc3ccccc3)nc21
InChIKey: FYDDTVMINURRAI-IRYUZJHDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.53, ALogP 2.79, HBA 7, HBD 3, PSA 96.09, QED 0.4
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(C#Cc3ccccc3Cl)nc21
InChIKey: ABFQFLRHGIKUFY-BKVHWLPGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.98, ALogP 3.45, HBA 7, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(C#Cc3ccccc3)nc21
InChIKey: HRLRVBLXWWKRDQ-KXFVUDLSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.63, ALogP 4.38, HBA 7, HBD 3, PSA 96.09, QED 0.28
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(C#Cc3ccc(F)c(F)c3)nc21
InChIKey: NQMLXNUXIKIGKI-WCVDKECISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 563.61, ALogP 4.66, HBA 7, HBD 3, PSA 96.09, QED 0.26
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(C#Cc3ccccc3Cl)nc21
InChIKey: ANSDMAXSXDGSEJ-MZYFYRIISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 562.07, ALogP 5.04, HBA 7, HBD 3, PSA 96.09, QED 0.25
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(C#Cc3cccc(Cl)c3)nc21
InChIKey: KGWVDIMFQROOQF-KXFVUDLSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 562.07, ALogP 5.04, HBA 7, HBD 3, PSA 96.09, QED 0.25
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(C#Cc3ccc(-c4ccccc4)cc3)nc21
InChIKey: JVVJNCQTPGBYSH-HLOLUNGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 603.73, ALogP 6.05, HBA 7, HBD 3, PSA 96.09, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: MEKQGWMFJFNYOY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 239.27, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C=CC(=O)Nc1ccc(OC)cc1
InChIKey: YMHDGRAROYGJLT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 177.2, ALogP 1.82, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)N2CCCC2)cc1
InChIKey: LLXOHJXKFKFONA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.31, ALogP 2.44, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UONWOFLMKIUIRZ-XLIKFSOKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 666.78, ALogP -0.13, HBA 7, HBD 4, PSA 224.48, QED 0.11
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: FYDGIPZGOAHZLU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.48, ALogP 2.05, HBA 5, HBD 1, PSA 96.02, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIKey: KXVZGLRVLDSZFX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 295.36, ALogP 0.41, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: GKYUMQAHUKCTFF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.5, ALogP 2.45, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1
InChIKey: PAVNCPWGPWLGKA-GOSISDBHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](NC(=O)OCc3ccccc3)C2)cc1
InChIKey: DJMTYLNAGSTKIS-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)cc1
InChIKey: PAVNCPWGPWLGKA-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)cc1
InChIKey: DJMTYLNAGSTKIS-GOSISDBHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CC3CN(C(=O)OCc4ccccc4)CC3C2)cc1
InChIKey: MYULBZNAQWBTNR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.54, ALogP 2.7, HBA 5, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)cc1
InChIKey: ZHCPWDNILMTDFE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.51, ALogP 2.7, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)OC(C)(C)C)cc1
InChIKey: QOSKXVNLXNHPLX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.49, ALogP 2.19, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)cc1
InChIKey: YRNGWIRXJKRYIH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.55, ALogP 3.14, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: HBSBXYQAOQSDOH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 457.55, ALogP 3.14, HBA 5, HBD 2, PSA 104.81, QED 0.59