lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc2[nH]c1=O
InChIKey: WGKBQTPUQRZAOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 506.39, ALogP 5.19, HBA 4, HBD 2, PSA 94.98, QED 0.34
Compound (SMILES): CN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: LJHINLLUZGVENH-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 496.46, ALogP 5.32, HBA 6, HBD 1, PSA 57.18, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: UDFHWNXRNNWYAF-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 508.47, ALogP 5.47, HBA 6, HBD 1, PSA 57.18, QED 0.47
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccc(F)cc1
InChIKey: LZYDRCATBMQDRA-KIFPSNHUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 449.4, ALogP 5.65, HBA 4, HBD 1, PSA 67.45, QED 0.52
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: UFYNVMLPCYILNZ-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 444.55, ALogP 4.29, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@@H](C)C3)cccc2n1
InChIKey: DEGNGOWCMPZWDE-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.56, ALogP 4.15, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCNC2
InChIKey: ZXGHIZDLSIWWGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 48.19, QED 0.58
Compound (SMILES): CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
InChIKey: YVHQUIYMYRZMIX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 3.9, HBA 5, HBD 0, PSA 39.4, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: NXWYICVCGHHJOR-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 325.45, ALogP 3.61, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: ZGOKVDSRHDGGBC-QBBQCFRVSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.41, ALogP -1.1, HBA 9, HBD 5, PSA 167.03, QED 0.37
Compound (SMILES): CC(C)(F)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: IYGWXNGZSDQPFR-URORMMCBSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 589.66, ALogP 5.71, HBA 5, HBD 2, PSA 99.06, QED 0.28
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: UYDFFWBONYOJKU-PMACEKPBSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 499.53, ALogP 4.1, HBA 5, HBD 2, PSA 99.06, QED 0.4
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PSEZNNGURCJZNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 460.48, ALogP 4.47, HBA 6, HBD 2, PSA 94.03, QED 0.44
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PSEZNNGURCJZNE-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.48, ALogP 4.47, HBA 6, HBD 2, PSA 94.03, QED 0.44
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3ccco3)c(CCc3ccccc3)c2c1)NCc1ccccc1
InChIKey: KDHZKQLELOMRGT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.55, ALogP 5.27, HBA 4, HBD 2, PSA 84.33, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIKey: UMNXXGXJFQHEGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 461.59, ALogP 4.73, HBA 5, HBD 2, PSA 84.08, QED 0.42
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cncc(N)c4)cc23)cc1OC
InChIKey: UOEZVMBYMMMIIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 346.39, ALogP 3.89, HBA 5, HBD 2, PSA 86.05, QED 0.59
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIKey: CZLHISAYBVESEH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 125.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 485.57, ALogP 5.71, HBA 5, HBD 2, PSA 93.31, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC
InChIKey: SPMVMDHWKHCIDT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.87, ALogP 5.64, HBA 7, HBD 2, PSA 107.74, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: RVTWSZCNDNZGLF-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.5, ALogP 5.86, HBA 6, HBD 1, PSA 57.18, QED 0.43
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: MTRRARFCGONWPC-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.62, ALogP 5.59, HBA 7, HBD 2, PSA 94.48, QED 0.41
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccn1
InChIKey: HLMMAUXFZLRZEP-UWELNFAVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 432.4, ALogP 4.91, HBA 5, HBD 1, PSA 80.34, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cccc2n1
InChIKey: UUWQIBYZFVEIMA-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.59, ALogP 4.46, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIKey: UFYNVMLPCYILNZ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.55, ALogP 4.29, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1
InChIKey: DZPCZIBGZIYEKK-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.83, HBA 7, HBD 1, PSA 72.52, QED 0.49
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: WTDGSAUHNPOZAQ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 3133 nM (pChEMBL 5.5)
Descriptors: MW 394.3, ALogP 4.37, HBA 4, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIKey: VMSZYKRQEOLBRN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting
Measurement: IC50 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.81, ALogP 2.9, HBA 5, HBD 2, PSA 111.38, QED 0.61
Compound (SMILES): CC(C)(F)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)CC(F)(F)F
InChIKey: NNULPUWGQGOFSK-JBACZVJFSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 581.55, ALogP 5.42, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: VEIAWXRJJAKBPK-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PKOMUVLYYAJHID-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: XCNMPRNFAWIILX-SANMLTNESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 523.66, ALogP 6.08, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: WOSKHXYHFSIKNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426.86, ALogP 4.07, HBA 5, HBD 3, PSA 115.57, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: LKHROBPDTDXUDN-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 538.5, ALogP 5.09, HBA 7, HBD 1, PSA 66.41, QED 0.46
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: UVIIAVDBGUZZMG-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 556.59, ALogP 4.44, HBA 8, HBD 2, PSA 103.71, QED 0.46
Compound (SMILES): Cc1cccc(N2C[C@]3(CC[C@@H](c4nc5cc(OC(F)(F)F)ccc5[nH]4)CC3)OC2=O)n1
InChIKey: LAPTUSDQWPEELF-HNSKJHPRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 446.43, ALogP 5.22, HBA 5, HBD 1, PSA 80.34, QED 0.6
Compound (SMILES): Cc1ncccc1N1C[C@]2(CC[C@@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)OC1=O
InChIKey: BXUWIRFXQNUOEB-HNSKJHPRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.43, ALogP 5.22, HBA 5, HBD 1, PSA 80.34, QED 0.6
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CCC3(c4ccc(C#N)cc4)CC23)CC1
InChIKey: QXIJKQBZACKAMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 543.61, ALogP 5.31, HBA 4, HBD 1, PSA 62.61, QED 0.48
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIKey: XBOCLCGHZJWWCY-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.58, ALogP 4.6, HBA 5, HBD 0, PSA 41.37, QED 0.45
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)C(C)(C)C3)cccc2n1
InChIKey: JQWQLAFJHNYDAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.59, ALogP 4.54, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: KKLZGWQBNXJWGZ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: IJSMKMFJBWGIRO-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 409.27, ALogP 4.27, HBA 5, HBD 1, PSA 81.47, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc(Cl)c(Cl)c1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: GBKZBCIDWUYLTC-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.16, ALogP 5.66, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: AEACXIXTPAQTGN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B by fluorescence assay
Measurement: IC50 = 15136 nM (pChEMBL 4.820000171661377)
Descriptors: MW 509.87, ALogP 3.39, HBA 7, HBD 2, PSA 115.21, QED 0.45
Compound (SMILES): CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: ABGBBQLBNIVODC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B by fluorescence assay
Measurement: IC50 = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 523.9, ALogP 3.78, HBA 7, HBD 2, PSA 115.21, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(COc3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: REYKJMFSOGSBNM-ZPKKHLQPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 448.43, ALogP -1.19, HBA 10, HBD 5, PSA 176.26, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CO)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: IVIBRRKQZOQRAE-IINAIABHSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.33, ALogP -3.27, HBA 10, HBD 6, PSA 187.26, QED 0.28
Compound (SMILES): CC(C)(F)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)Cc1ccncc1
InChIKey: PXAFUBGFZCXLCE-RNXOBYDBSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 590.64, ALogP 5.1, HBA 6, HBD 2, PSA 111.95, QED 0.3
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PKOMUVLYYAJHID-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F
InChIKey: YRSIDVLHWBIJNC-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.46, ALogP 5.21, HBA 6, HBD 2, PSA 88.24, QED 0.37
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)N[C@@H](CO)c1ccccc1
InChIKey: HMTLPOCMTKGSHR-SANMLTNESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 525.63, ALogP 4.67, HBA 6, HBD 3, PSA 104.31, QED 0.25
Compound (SMILES): C[C@@H](Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-GFCCVEGCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): C[C@H](Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-LBPRGKRZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: WFQOETMVYMINSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 2.53, HBA 7, HBD 1, PSA 80.28, QED 0.48
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CCO1
InChIKey: WGNYIJNJSDBPLE-JVPYDEADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.48, ALogP 3.41, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CCN1
InChIKey: AYWYOYAKLYFQAR-JVPYDEADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 376.5, ALogP 2.98, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): O=C(O)CCNC1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: NWCYKTKORNLIRC-BPARTEKVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.45, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(O)CCNC1CC[C@@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: NWCYKTKORNLIRC-AVKWCDSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.45, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CN(C)C1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: IYDOAHOHMRQFTJ-QWAKEFERSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.44, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(C#N)cc2)n1
InChIKey: VYANEYBOMGSJQI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.38, ALogP 3.25, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: GKEYKDOLBLYGRB-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 68.44, QED 0.72
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Cl)cc43)c(C)c2C1=O
InChIKey: CCIRQCXOVCNPBI-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 426.95, ALogP 3.81, HBA 3, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: AVQPSMBUPKXNHL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccco1
InChIKey: LWMXSFDBHXPLLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.32, ALogP 4.08, HBA 3, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: FIMFEAXKPOZWDG-VUNKPPBISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.49, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CC1(C(=O)O)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: WVFQWSQTENHWCH-MTQWGCILSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1
InChIKey: PDEQZKMFUXKNAX-UHFFFAOYSA-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 328.3, ALogP 4.27, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: VSWFPIQYOVAVEO-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.33, ALogP 4.6, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: FPNJKKHDVWOLJA-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.36, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O
InChIKey: XDDLRMCIDZLHNL-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.4, ALogP 3.92, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN(C)C)CC2
InChIKey: GSURAMUGDNSWKE-PTNGSMBKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.44, ALogP 2.51, HBA 3, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(CCCO)c1=O
InChIKey: CEIFOMPAGWECHH-GNAFDRTKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 10 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.97, ALogP 2.04, HBA 8, HBD 2, PSA 98.42, QED 0.57
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCCC[C@H]4C3)cn(CC3CCCCC3)c12
InChIKey: NTIFEVGVXWYYHK-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: FYZPCUXRTDXRBF-HXUWFJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.37, ALogP 0.68, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human N-terminal His6-tagged BRDT (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 1 hr
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nn1C(=O)c1c(F)cccc1F
InChIKey: VABBNZZMPROWAP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): COC(=O)c1n[nH]cc1NC(=O)Cc1cccc2ccccc12
InChIKey: YDBPIRPSGIJXSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.32, ALogP 2.53, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nnco1
InChIKey: ROLXVDFEIIZXAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 335.39, ALogP 4.13, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2ncn(C)c(=O)c21.Cl
InChIKey: QYFPABITTUFHKR-ZMBIFBSDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 10 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.47, ALogP 2.55, HBA 6, HBD 1, PSA 69.08, QED 0.75
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIKey: JPUYPWPBMDSISN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.35, ALogP 2.75, HBA 8, HBD 2, PSA 112.13, QED 0.65
Compound (SMILES): Nc1nc(Nc2cccc(C(=O)O)c2)nn1C(=O)c1c(F)cccc1F
InChIKey: NDUDLSAXSTVEQW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.29, ALogP 2.27, HBA 7, HBD 3, PSA 123.13, QED 0.65
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-n1ccnc1
InChIKey: YAMORCRLQFAZCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.42, ALogP 4.27, HBA 4, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1cc[nH]n1
InChIKey: RAIUWRMGPSZDJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nc[nH]n1
InChIKey: FKBQPAXZYUEULP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.4, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: CXBCJDYMIUQXNZ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.46, ALogP 3.23, HBA 5, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: YOUVIGDQXAQLGK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.32, ALogP 2.36, HBA 8, HBD 2, PSA 112.13, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: LTYMDXLXKVBMED-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.29, ALogP 2.27, HBA 7, HBD 3, PSA 123.13, QED 0.65
Compound (SMILES): Cc1nnc(-c2sccc2NC(=O)Cc2cccc3ccccc23)o1
InChIKey: BKDRDDSAZLVHON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.42, ALogP 4.44, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): Cn1ccc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n1
InChIKey: UNKZYKXHTPRCOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.44, ALogP 4.48, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC3(CCN(CC4CC4)C3)CC2)c(Cl)c1)c1nccc(C(F)(F)F)n1
InChIKey: PZAIVSQWZAHADG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK cells by FLIPR/Ca2+ assay
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 536.04, ALogP 5.77, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): Nc1nc(Nc2ccccc2)nn1C(=O)c1c(F)cccc1F
InChIKey: VWXZXMUTJDFDBX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.28, ALogP 2.57, HBA 6, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): Cc1nc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1
InChIKey: JIZAXYFIPHHWDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.58