lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(C)(C)C
InChIKey: FWSWBGCMLCFSRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.38, ALogP 4.06, HBA 3, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): CC(C)(CN)CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIKey: IPJLUAGVDVCCQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 3157 nM (pChEMBL 5.5)
Descriptors: MW 314.36, ALogP 2.61, HBA 4, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)[nH]n2)cc1
InChIKey: QLNUEIZHRBTKNO-YBFXNURJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 2.55, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccccc3)c2OC1C(F)(F)F
InChIKey: UROLELMVGKTSPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.71, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3)c2OC1C(F)(F)F
InChIKey: OPSPKIBCFWXEJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 378.73, ALogP 4.53, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIKey: BEJQAFOYYGPYJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 5.44, HBA 4, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): CC(C)(NC(=O)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: YHOJGHQBFITHNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.67, ALogP 6.17, HBA 4, HBD 3, PSA 86.88, QED 0.23
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCC(F)(F)F)c2c1)c1ccccc1
InChIKey: IXGGHXNKNILFJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 515.56, ALogP 5.58, HBA 5, HBD 2, PSA 84.08, QED 0.32
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(COc3ccccc3)c2c1)c1ccccc1
InChIKey: SGRFKSNNYWYIRG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.63, ALogP 5.66, HBA 6, HBD 2, PSA 93.31, QED 0.26
Compound (SMILES): CC1(C)C[C@@H](c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21
InChIKey: HHQOHMHZMHXOAV-ZNWBTVJYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.56, ALogP 4.87, HBA 4, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): CC1(C)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21
InChIKey: UNGIETIERQBQHC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.54, ALogP 4.78, HBA 4, HBD 2, PSA 58.95, QED 0.78
Compound (SMILES): O=C(COCc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: SKTPNSULHIIWFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 381.26, ALogP 2.65, HBA 5, HBD 0, PSA 58.56, QED 0.8
Compound (SMILES): O=C(COCc1cscn1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: BIXHLDRPZYPCAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 386.3, ALogP 3.32, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C(COCc1cncs1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: YWUPMKDQVIKKNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.3, ALogP 3.32, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): COc1ccc(-c2coc3c(O)c(OC)ccc3c2=O)cc1
InChIKey: RRCYPDDIDYVEIW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CC(=O)Nc2ccccc2Br)CC1
InChIKey: WOSAORHVEAJOFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.35, ALogP 4.38, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: SYESQKTWQZBHMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.45, ALogP 1.44, HBA 8, HBD 1, PSA 98.98, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)C3)cc1
InChIKey: FYRGCOSNHNEARX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.47, ALogP 5.49, HBA 5, HBD 1, PSA 53.94, QED 0.6
Compound (SMILES): CC(C)(C)c1cccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)C3)c1
InChIKey: KWZZPQNKMRYHFX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.47, ALogP 5.49, HBA 5, HBD 1, PSA 53.94, QED 0.6
Compound (SMILES): COc1nc(Nc2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)ccc1C(F)(F)F
InChIKey: WDPXMCNMVHFVIR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 526.49, ALogP 5.79, HBA 7, HBD 1, PSA 76.06, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIKey: DLYRQZSRSNAJED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 547.61, ALogP 3.88, HBA 8, HBD 2, PSA 117.34, QED 0.49
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1ccn(-c2ccc3c(cnn3CCN3CCCC3)c2)c(=O)c1
InChIKey: KBDIDGDXWYOODQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 482.51, ALogP 5.16, HBA 6, HBD 0, PSA 52.29, QED 0.38
Compound (SMILES): COc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(F)c1
InChIKey: QFZNDIKBGQTSFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 432.5, ALogP 4.1, HBA 6, HBD 0, PSA 52.29, QED 0.46
Compound (SMILES): CC(C)CN1CCC(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)CC1.[Cl-]
InChIKey: SNOZTFXSMNKRAK-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.55, ALogP 4.83, HBA 2, HBD 2, PSA 34.94, QED 0.49
Compound (SMILES): CC(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
InChIKey: YCKASIJEPAJGSH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 427.5, ALogP 3.81, HBA 5, HBD 0, PSA 56.47, QED 0.5
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)cc5)cc4=O)cc31)CNCC2
InChIKey: AGSHQCQUIRKCKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 453.46, ALogP 4.57, HBA 5, HBD 1, PSA 48.19, QED 0.49
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: FQKZCRRUEOMQOT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity at MCH-1 receptor expressed in CHO-K1 cell assessed as inhibition of MCH-induced calcium release
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.95, ALogP 5.35, HBA 6, HBD 0, PSA 56.2, QED 0.36
Compound (SMILES): O=c1c2cc(-c3ccccc3Cl)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: AKYWQWBYERSPLR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.95, ALogP 5.35, HBA 6, HBD 0, PSA 56.2, QED 0.36
Compound (SMILES): COc1ccc(C2(CCCN3CCc4cc(OCc5ccccc5)ccc4C(O)C3)OCC(C)(C)CO2)cc1
InChIKey: YACCVVUNICRPSW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 531.69, ALogP 5.87, HBA 6, HBD 1, PSA 60.39, QED 0.37
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2-c2ccc(F)cc2)cc1)C(F)(F)F
InChIKey: DOPRCGPCIUXMCJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.42, ALogP 5.1, HBA 3, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): CC(C)(O)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: COPVLLMAPYJNNI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.41, ALogP 3.52, HBA 4, HBD 2, PSA 74.6, QED 0.84
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: SKVGYSCPLWDVIQ-FTJBHMTQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.59, ALogP 4.53, HBA 4, HBD 1, PSA 73.2, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: VERZXIJVGYAQGS-RTWAWAEBSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.6, ALogP 2.48, HBA 5, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1cccc(F)c1)c1ccc(F)cc1
InChIKey: RWEWYXOOXLTHNN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 455.49, ALogP 3.74, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: OYHUZMYSFMUBDR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 455.49, ALogP 3.74, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): CC(C)(CNC(=O)c1cccc(C(F)(F)F)c1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: PEIFQFLGGMSMEC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 515.56, ALogP 5.12, HBA 4, HBD 1, PSA 78.84, QED 0.49
Compound (SMILES): CC(C)(CNC(=O)c1cccc(C(F)(F)F)c1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DLDUIPNYVRHPLV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.55, ALogP 5.26, HBA 4, HBD 1, PSA 78.84, QED 0.44
Compound (SMILES): CC(C)(CNC(=O)C1CCCNC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: CHTNTQXCPKENQE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.59, ALogP 2.92, HBA 5, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): CC(C)(CNC(=O)C1COCCN1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: ROIVJLDUTCTDKQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.56, ALogP 1.91, HBA 6, HBD 2, PSA 100.1, QED 0.66
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)cc(-c5ccccc5)c4cc23)cc1F
InChIKey: XICOFRVOBQTUQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 386.38, ALogP 6.02, HBA 4, HBD 0, PSA 52.58, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: AZYZTHDPAFRWSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.44, ALogP 3.47, HBA 7, HBD 2, PSA 102.75, QED 0.54
Compound (SMILES): COC(=O)c1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: OUHRUKBFXTWAIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.47, ALogP 3.39, HBA 8, HBD 2, PSA 105.26, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: FOUXDDCORYJSOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.43, ALogP 2.91, HBA 5, HBD 3, PSA 102.04, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccnn2C)cc1NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: RAMROMPGQCKTJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.46, ALogP 3, HBA 7, HBD 3, PSA 119.86, QED 0.46
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: XNMKWEUDGCIMSJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.45, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): O=C(c1ccsc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: KWDRCVJZNGJVMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 354.52, ALogP 4.27, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CCC[C@H](c3ccccc3)C2)C[C@@H]1O
InChIKey: MMTWWZRCHNIORG-QGQQZZQASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.54, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1O
InChIKey: APTHHLNWTSJLJO-AWDZXFJFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 489.54, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: KSSMIJUMUAANAX-DZGCQCFKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 497.51, ALogP 5.71, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: KGFDNQQQBPWRCG-DZGCQCFKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 447.5, ALogP 4.83, HBA 4, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC
InChIKey: UQIMIGXNMDDUAE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 584.51, ALogP 8.2, HBA 5, HBD 0, PSA 81.91, QED 0.15
Compound (SMILES): CC(C)(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: RSRMHQDUXAJHOR-DOEKTCAHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 571.66, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.35
Compound (SMILES): O=c1[nH]ccc2nc(NCC3CCS(=O)(=O)C3)c3ccc(F)cc3c12
InChIKey: YJQUADKQWWERLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 361.4, ALogP 2.06, HBA 5, HBD 2, PSA 91.92, QED 0.7
Compound (SMILES): O=c1[nH]ccc2nc(NCc3ccccn3)c3ccc(F)cc3c12
InChIKey: NKVMMNLSDVEDCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.33, ALogP 3.22, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: JGPRUEXSKNEPHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 433.79, ALogP 3.45, HBA 4, HBD 2, PSA 106.69, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: WNFIMLNJZQTRHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 457.81, ALogP 3.18, HBA 4, HBD 2, PSA 106.69, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIKey: PFISNTYZWRKRES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.63, ALogP 5.69, HBA 4, HBD 2, PSA 74.85, QED 0.28
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NCc1ccccc1
InChIKey: HLRVOPKKWNOLIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 3509 nM (pChEMBL 5.460000038146973)
Descriptors: MW 495.6, ALogP 5.13, HBA 5, HBD 2, PSA 84.08, QED 0.3
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccc(F)cc3)c2c1)c1ccccc1
InChIKey: IJWDNQIFSPLHJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 6.01, HBA 5, HBD 2, PSA 84.08, QED 0.24
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIKey: HBNGCVPXPQEREJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.47, ALogP 5.11, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: VFLGZRPFQPTNNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.4, ALogP 2.55, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(COCc1nccs1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: MZRRIRREJPBTPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 386.3, ALogP 3.32, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C(COCc1cccs1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: BYIYRDDNOBRJBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 > 310 nM (pChEMBL 6.508999824523926)
Descriptors: MW 385.32, ALogP 3.92, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): N#Cc1ccc(COCC(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)s1
InChIKey: NMWCHQPXBFRMQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.33, ALogP 3.79, HBA 5, HBD 0, PSA 56.57, QED 0.75
Compound (SMILES): O=C(O)C1=Cc2cc(OC(F)(F)F)ccc2OC1C(F)(F)F
InChIKey: CSOISVJKLBMNCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 328.16, ALogP 3.38, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC(F)F)cc1
InChIKey: SXRGBBSPIQXETB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 388.4, ALogP 4.37, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): Cc1ccc2nc(NC(=O)Cc3csc(NC(=O)Nc4cccc(Cl)c4)n3)sc2c1
InChIKey: QVQYFDPFSFJOGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 457.97, ALogP 5.54, HBA 6, HBD 3, PSA 96.01, QED 0.37
Compound (SMILES): CC(C)(C)c1ccccc1Nc1ncnc2c1CCN(c1ncccc1C(F)(F)F)C2
InChIKey: MKAWBCJAAWUYHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.47, ALogP 5.49, HBA 5, HBD 1, PSA 53.94, QED 0.6
Compound (SMILES): Cc1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)C2
InChIKey: URGNTDHUTIMFEL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.5, ALogP 5.8, HBA 5, HBD 1, PSA 53.94, QED 0.56
Compound (SMILES): COc1nc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)ccc1C(F)(F)F
InChIKey: COKOGXCQUPTSMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 > 6670 nM (pChEMBL 5.176000118255615)
Descriptors: MW 567.54, ALogP 5.65, HBA 8, HBD 1, PSA 79.3, QED 0.4
Compound (SMILES): O=C(O)c1cnc(N2CCc3nc(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
InChIKey: ZKHDTGJLFPCQSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 546.98, ALogP 5.58, HBA 7, HBD 2, PSA 94.48, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: BMPZHHBMACYXKS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.47, ALogP 5.11, HBA 5, HBD 0, PSA 43.06, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: RBKWTBRKCDWEQL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.92, ALogP 4.74, HBA 5, HBD 0, PSA 43.06, QED 0.45
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5)CC3)cccc2n1
InChIKey: VFFOKQFHFJASRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 400.53, ALogP 3.79, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5C)CC3)cccc2n1
InChIKey: YGGWPFVYONWFMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 414.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: DLTKQMNGTNFZKJ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 421.57, ALogP 5.38, HBA 2, HBD 2, PSA 34.94, QED 0.38
Compound (SMILES): C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3O)CC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: JOKXVWKMOFSIHU-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 437.57, ALogP 5.08, HBA 3, HBD 3, PSA 55.17, QED 0.34
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)cc31)CNCC2
InChIKey: JBTCNCBNJVACSL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 419.91, ALogP 4.21, HBA 5, HBD 1, PSA 48.19, QED 0.54
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccccc5)cc4=O)cc31)CNCC2
InChIKey: LDNBLXMHRYRTRP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.44, ALogP 3.64, HBA 4, HBD 1, PSA 38.96, QED 0.6
Compound (SMILES): O=c1c2cc(-c3cccc(Cl)c3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: WGDQNKHYIZFQMB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 458.95, ALogP 5.35, HBA 6, HBD 0, PSA 56.2, QED 0.36
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3Cl)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: CLZIIYJMEGDETK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.39, ALogP 6, HBA 6, HBD 0, PSA 56.2, QED 0.3
Compound (SMILES): CC1(C)COC(CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)(c2ccc(F)cc2)OC1
InChIKey: KGQQZJWWWKYPSC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.66, ALogP 6, HBA 5, HBD 1, PSA 51.16, QED 0.4
Compound (SMILES): OC1CN(Cc2cccc(-c3ccccc3)c2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: FYYPECHDWYQIST-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.57, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2CC(N)=O)cc1)C(F)(F)F
InChIKey: YVBOUXSVKPCZRJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 387.38, ALogP 2.32, HBA 4, HBD 2, PSA 97.46, QED 0.82
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIKey: LUUQOLRTSMOAEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.22, ALogP 4.6, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(Br)cc2Cl)cc1)C(F)(F)F
InChIKey: XLJKLGDOKVSGFH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.67, ALogP 4.71, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@H]3CN(C)C[C@@H]3NS(=O)(=O)C(C)C)cc2)c1
InChIKey: DTOUSFKTRLCGIO-YADHBBJMSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.56, ALogP 3.04, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): CC(=O)c1cccc(-c2ccc([C@H]3CN(C)C[C@@H]3NS(=O)(=O)C(C)C)cc2)c1
InChIKey: XASZFPDUJYFCOJ-YADHBBJMSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.54, ALogP 3.28, HBA 4, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1cc(F)cc(F)c1)c1ccc(F)cc1
InChIKey: HRTQYHJIPREZOA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 473.48, ALogP 3.88, HBA 4, HBD 1, PSA 78.84, QED 0.55
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: GUTOHOIAERGRIR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 505.49, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.39
Compound (SMILES): CC(C)(CNC(=O)C1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: TYXDDFADOVBUPF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.58, ALogP 3.21, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): CC(C)(CNC(=O)C1CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: YSORPRZWBXAXJW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.57, ALogP 3.35, HBA 5, HBD 1, PSA 88.07, QED 0.7
Compound (SMILES): CC(C)(CNC(=O)c1ccco1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: GVOVTRIALVWKIK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.51, ALogP 3.83, HBA 5, HBD 1, PSA 91.98, QED 0.61
Compound (SMILES): CC(C)(CNC(=O)c1ccoc1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: YSNROTHUHBZNDE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.51, ALogP 3.83, HBA 5, HBD 1, PSA 91.98, QED 0.61
Compound (SMILES): O=C(O)c1ccc(COc2cc(O)cc3oc(=O)c4c(c23)CCC4)cc1
InChIKey: XLBXITIJRKLVMO-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.34, ALogP 3.26, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): OCCOc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: LRNVEZDSWWKBKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.48, ALogP 2.97, HBA 8, HBD 3, PSA 108.42, QED 0.41
Compound (SMILES): CNc1cc(-c2cccc(O)c2)nc(N2CCOCC2)n1
InChIKey: VGCKRPJTFAUOTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.33, ALogP 1.73, HBA 6, HBD 2, PSA 70.51, QED 0.9
Compound (SMILES): CCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3)c2N)c1
InChIKey: CVMGGAWNRBFLIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.48, ALogP 3.48, HBA 7, HBD 3, PSA 119.86, QED 0.43
Compound (SMILES): Oc1c(Cc2ccccc2)ccc2c1[nH]c1cc(Cl)c(Cl)cc12
InChIKey: KPGQCUGJRGDYSE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.23, ALogP 5.92, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)N1CC=CO1
InChIKey: QULIURHFTHMXNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.46, ALogP 3.25, HBA 3, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): O=C(c1ncccn1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: YIWYYFDCFJXRTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.47, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@H]1O
InChIKey: APTHHLNWTSJLJO-QGQQZZQASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.54, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCN(c3ccccc3)CC2)C[C@@H]1O
InChIKey: AAZMPANXGYITPF-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.53, ALogP 2.27, HBA 5, HBD 3, PSA 84.91, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: IBCFVGVAMLZBIX-DZGCQCFKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 508.41, ALogP 5.45, HBA 4, HBD 1, PSA 76.37, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(C#N)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: UZGOIKLVDRHFFW-WMLDXEAASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 454.52, ALogP 4.56, HBA 5, HBD 1, PSA 100.16, QED 0.61
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(N)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: QMDMWGKKJUHPCO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 4664 nM (pChEMBL 5.329999923706055)
Descriptors: MW 554.53, ALogP 7.87, HBA 4, HBD 1, PSA 64.79, QED 0.24
Compound (SMILES): O=c1[nH]ccc2nc(NCc3c(Cl)cccc3Cl)c3ccc(F)cc3c12
InChIKey: SVRPJZDUCBNJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.23, ALogP 5.13, HBA 3, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): CN1CCC(N(c2nc3cc[nH]c(=O)c3c3cc(F)ccc23)C2CC2)CC1
InChIKey: DKLHZNZQFYSDTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 366.44, ALogP 3.28, HBA 4, HBD 1, PSA 52.23, QED 0.72