lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: XHCSVRMPEXXEDO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 386.48, ALogP 2.07, HBA 4, HBD 3, PSA 116.35, QED 0.54
Compound (SMILES): CCOc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4ccccc4)c[nH]3)[nH]c(=O)c2C#N)c1
InChIKey: CUMQBYMMIVMGLK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by SPR method
Measurement: Kd = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 472.53, ALogP 3.42, HBA 7, HBD 3, PSA 150.54, QED 0.26
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccccc4)CC3)c2)cc1
InChIKey: OQOIXRCHXMMUEH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1520.55 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.48, ALogP 3.7, HBA 4, HBD 2, PSA 92.86, QED 0.66
Compound (SMILES): N#Cc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)c[nH]c2n1
InChIKey: BAWXEVOVKWUHAA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.38, ALogP 4.46, HBA 3, HBD 2, PSA 89.77, QED 0.74
Compound (SMILES): COC(=O)c1cc2c3ccccc3n(CCCCN3CCN(CCCCn4c5ccccc5c5cc(C(=O)OC)nc(C)c54)CC3)c2c(C)n1
InChIKey: AAPDOVQJEVVHMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 674.85, ALogP 6.76, HBA 10, HBD 0, PSA 94.72, QED 0.1
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
InChIKey: VNHQWALVICOHLD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.53, ALogP 4.79, HBA 5, HBD 1, PSA 74.17, QED 0.47
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(C(=O)O)C2)c1
InChIKey: GFCNJILOIOHVJK-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 452.5, ALogP 3.69, HBA 4, HBD 2, PSA 68.7, QED 0.69
Compound (SMILES): CCCCCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)[C@@H]2CCCC[C@@H]21
InChIKey: RGGIGJAIAGZDRS-RBUKOAKNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.58, ALogP 3.77, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCC(N)=O
InChIKey: KCJRXZKWDKTEFK-NHKHRBQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 20.25 nM (pChEMBL 7.690000057220459)
Descriptors: MW 644.78, ALogP 0.62, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(-c2cnn3c2CCC3)ccc1C#N
InChIKey: BEFFAXRJUQKHMC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: OLNPZPINFMODII-PNHWDRBUSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.16, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)cnn1C
InChIKey: QKMQXFABVQDYKR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.24, ALogP 2.27, HBA 3, HBD 0, PSA 41.61, QED 0.7
Compound (SMILES): O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: XIUWBGIKSXLESW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 2293 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1010.76
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CN(C)c1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1
InChIKey: BETPJISGCUFOPB-PZFGBKGUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.52, ALogP 2.33, HBA 6, HBD 2, PSA 77.93, QED 0.79
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)C(N)=O)nc2CC2CCCCC2)c2ccccc12
InChIKey: UZGJBTQXRSHORE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 584.81, ALogP 5.4, HBA 6, HBD 3, PSA 131.25, QED 0.31
Compound (SMILES): COc1cnc2c(C(=O)Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(=N)N5)c3)nccc2n1
InChIKey: JTJRCLLMZWXZNJ-OPAMFIHVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Binding affinity to human autoBACE2 using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by HTRF assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.53, ALogP 1.97, HBA 8, HBD 3, PSA 150.26, QED 0.49
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
InChIKey: ZBAFXJXHSORURK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 441.54, ALogP 3.68, HBA 4, HBD 3, PSA 104.11, QED 0.36
Compound (SMILES): COc1cccc(C[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C(=O)NCC#N)c1
InChIKey: RBTVZZFCMXLCMT-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.49, ALogP 2.97, HBA 4, HBD 2, PSA 91.22, QED 0.71
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CNC3=O)s1
InChIKey: FZVDJVCULQLKOA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.37, ALogP 2.63, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2cccc(C(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: ULEHRDTVDTULBQ-GNQKOLAMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.45, ALogP 5.79, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(C)C2)c1
InChIKey: OLXIOSRXCGIVKZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.52, ALogP 4.62, HBA 3, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZNZKFGNGMCSJIF-ZYMOGRSISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in neonatal rat DRG neurons assessed as increase in calcium influx after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.59, ALogP 4.41, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: NEMWYOKGHGSVSC-CQNVZCOISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 415.66, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.61
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(CC(C)C)cc3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WOFGVDLURQHERS-DIBLRAHHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 624.64, ALogP 4.12, HBA 12, HBD 0, PSA 153.87, QED 0.24
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2
InChIKey: GNDSQXWHXQCRHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activity test (The antagonism activity of test compounds on 5-HT2A receptor expressing human recombinant 5-HT2A receptor in CHO-K1 cells) was performed using FLIPR Calcium 5 Assay Kit (Product of Molecular Devices USA Inc.) according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM and risperidone was used as a positive control. Test method is as follows: On the first day the seed cells are placed in T-175 flask containing 25 ml growth medium (F-12 nutrient mixture+10% FBS+1% penicillin/streptomycin+1.2% 50 mg/ml Geneticin) at a density of 14 million per bottle, cells were cultured under 37° C./5% CO2/humidified conditions for 24 hours; On the next day the seed cells were inoculated to the 384-well cell culture plate (each well containing 20,000 cells), the growth medium was replaced by 50 μL detecting medium (F-12 nutrient mixture+1.5% activated carbon-treated FBS), the cells were cultured under 37° C./5% CO2/humidified conditions for 16 hours; On the third day the medium was removed, each well of the cells plates were added with 24 μL freshly prepared loading dye solution (formulated according to the instructions), the plates were placed in an incubator and incubated under 37° C./5% CO2/humidified conditions for 120 minutes; transfer 6 μL test compound solution to the assay plate and gently shaking for one minute, incubated under 37° C./5% CO2/humidified conditions for 30 minutes; each well of the assay plate was added with 10 μL freshly prepared α-methyl-5-hydroxytryptamine solution (1.2 M, the final concentration of α-methyl-5-hydroxytryptamine is 300 nM), data were detected and analyzed by FLIPR (Product of US Molecular Devices Corporation). Inhibition rate of the compounds at different concentrations was calculated, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 407.58, ALogP 4.52, HBA 5, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncccc23)cc1C1CCCC1
InChIKey: QLMHELCDKYDUPA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 306.37, ALogP 4.59, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2OCc2ccccc2)nn1)C(=O)NO
InChIKey: XFRYFTSUUZTQBM-NRFANRHFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human PLC/PRF/5 cells using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.54, ALogP 2.62, HBA 7, HBD 4, PSA 130.4, QED 0.25
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: WIDHAOZPKVBNFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in temperature-induced Ca2+ flux after 15 mins at 45 degC by fluo-4-based FLIPR assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 534.55, ALogP 4.41, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): O=C1C[C@H]2O[C@H](CCc3ccccc3)C3=C(C(=O)C=CC3=O)[C@H]2O1
InChIKey: ALXJHNYHJQEHBV-CLCXKQKWSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA deltaN24 mutant transpeptidation activity using abz-LPATG-dnp as substrate preincubated for 10 mins followed by substrate addition measured every 2 mins for 20 mins by FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.33, ALogP 1.71, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GBYCPXROHVGSKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 382.43, ALogP 5.11, HBA 6, HBD 1, PSA 107.22, QED 0.5
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCN3CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIKey: GKKPHEJEMPOKNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.84, ALogP 5.22, HBA 7, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): NCCNc1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: BGYKECRMNHZETP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.4, ALogP 3.8, HBA 4, HBD 3, PSA 79.62, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: YYCCHHGOVWCLSK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 464.62, ALogP 4.8, HBA 5, HBD 2, PSA 84.97, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: NHIHFAXIWOUOKW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 387.26 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.47, ALogP 3.84, HBA 4, HBD 2, PSA 92.86, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1
InChIKey: VXNJFKPHXOAQEY-HXUWFJFHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 4.13, HBA 5, HBD 0, PSA 70.8, QED 0.52
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 22350 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: PFLFNIHOSXRMGE-WQMAJOMYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.51, ALogP 2.67, HBA 5, HBD 2, PSA 82.51, QED 0.86
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIKey: XSIGTUMCBGANBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 569.79, ALogP 6.07, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: CIOYQSZIMXNUIC-YFTHYISFSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 689.9, ALogP 5.47, HBA 5, HBD 5, PSA 142.42, QED 0.09
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c(N)c6c(nc45)CCCC6)CC3)c2c1
InChIKey: UWEDVKZCUZONLF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): C=CC(=O)N[C@@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: YCEOZSZHHSXWOQ-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 550.67, ALogP 3.54, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCSCC5)cc4OC)nc32)c1
InChIKey: VNWGDBXTNMUWPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.63, ALogP 2.91, HBA 11, HBD 2, PSA 123.38, QED 0.34
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: QFHPSDWMERSJDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.46, ALogP 4.06, HBA 3, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(C3CCCN3c3cc(F)cc(F)c3)c3nc(N4CCOCC4)cnc3c2)C[C@H](C)N1
InChIKey: ICFUXSFIXHYYTR-ULZZTYQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.63, ALogP 3.91, HBA 7, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): CC1=CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: XPMISNAKTJCJKK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 528.42, ALogP 5.91, HBA 8, HBD 1, PSA 119.27, QED 0.32
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3[nH]1)CC2
InChIKey: ACQXBOFJJPVJDR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3sccc3c2)cc1
InChIKey: QZXKNKYWLFLJPQ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 525.67, ALogP 6.05, HBA 5, HBD 1, PSA 59, QED 0.24
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WBTJOPXRJMWQAC-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 238.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 550.67, ALogP 3.86, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: CMYABLZXUMAVKE-LOSJGSFVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 511.63, ALogP 4.58, HBA 7, HBD 1, PSA 93.81, QED 0.42
Compound (SMILES): CN1CCN(C(=O)C(C#N)=Cc2ccc(-c3nc4cnc5[nH]ccc5c4n3C3CCCCC3)o2)CC1
InChIKey: VDEZQJOWTFQHBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 483.58, ALogP 4.36, HBA 7, HBD 1, PSA 106.98, QED 0.34
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2-c2cccc(F)c2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ZYIFZTLMIXMKBS-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 614.47, ALogP 5.65, HBA 6, HBD 3, PSA 108.39, QED 0.28
Compound (SMILES): CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: CFTQLFMYQDWTPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 458.47, ALogP 1.65, HBA 9, HBD 0, PSA 92.51, QED 0.58
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 31710 nM (pChEMBL 4.5)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CC(C)CN(C(=O)c1nc2ccccc2[nH]1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIKey: BGILJKXQGSYODD-SJORKVTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 413.52, ALogP 1.5, HBA 5, HBD 2, PSA 90.56, QED 0.78
Compound (SMILES): N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: XMCSFYMWEMALSR-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 3.22, HBA 6, HBD 0, PSA 82.23, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
InChIKey: JMPYOBZSMKYCFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.46, ALogP 4.06, HBA 3, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: OTXRAFNAOOMQKG-KRCBVYEFSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 733.91, ALogP 2.63, HBA 8, HBD 7, PSA 221.67, QED 0.04
Compound (SMILES): CC(=O)c1ccc(F)c(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)c1
InChIKey: HQWHAKOOAUIEHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.49, ALogP 4.61, HBA 5, HBD 2, PSA 73.91, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIKey: YASVHHAMJUVDDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): COc1ccc(C(CC#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: IQUOGZUZHTZRQR-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 513.63, ALogP 5.24, HBA 5, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)CC2)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: IUTJYVLTNFOIJN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 516.41, ALogP 5.09, HBA 8, HBD 1, PSA 119.27, QED 0.37
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3s1)C2
InChIKey: JOKQXAYNZMARLE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 311.37, ALogP 2.94, HBA 5, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3ccccc3)nc12
InChIKey: LSZKDONVLXWTJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 339.45, ALogP 4.01, HBA 7, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: FJHDZOUCRDBUGM-RTWAWAEBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 477.57, ALogP 4, HBA 8, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: DDWXTANTABXEDQ-NSCUHMNNSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 3.32, HBA 5, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(N)c4)c3c2)n1
InChIKey: OZFLDPINWWCZMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.48, ALogP 3.85, HBA 5, HBD 3, PSA 82.86, QED 0.45
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CYXPQVSTQNRNSH-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.62, ALogP 3.22, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: AVWREOYQZOIFMB-NSCUHMNNSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 454, ALogP 4.65, HBA 4, HBD 0, PSA 53.51, QED 0.53
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1
InChIKey: IOXHYYGEUJQOTL-QAQDUYKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 568.16, ALogP 5.26, HBA 6, HBD 3, PSA 125.46, QED 0.4
Compound (SMILES): N#Cc1ccc(O[C@@H]2[C@@H]3CCC(=O)[C@@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1
InChIKey: QSAZIXCMYAOKGL-JQLJIJSLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 2.1, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: CHOLZAWAZWSJAN-CZAAIQMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 484.55, ALogP 0.31, HBA 6, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(N)=O)c2)cc1
InChIKey: PMOXYDXLQIUWHL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal his-tagged human PARP10 expressed in Escherichia coli Rosette2 (DE3)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 256.26, ALogP 1.68, HBA 3, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C5CCOCC5)cn4CCN4CCCC4)CC3)c21
InChIKey: UFJUPXKMZSBZPZ-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of histidine-tagged human recombinant ROCK2 (11 to 552 residues) expressed in insect cells using RFARKGSLRQKNV substrate incubated for 60 mins measured at apparent ATP Km level by kinase ADP-FP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.66, ALogP 3.49, HBA 8, HBD 1, PSA 88.41, QED 0.66
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-FCHUYYIVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2C)cc1
InChIKey: GPMXCWRTQWGABQ-QHCPKHFHSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.64, ALogP 5.13, HBA 6, HBD 1, PSA 77.46, QED 0.35
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2c(C)cc(=O)oc12
InChIKey: LQJVAQOUDQLGKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 503.43, ALogP 5.59, HBA 6, HBD 0, PSA 62.99, QED 0.23
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: PQNZVSVIDDXJQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.55, ALogP 4.02, HBA 5, HBD 2, PSA 93.47, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XYHRDUDUOHRZSR-SXXMFYQFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human kidney vasopressin V2 receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1139.37
Compound (SMILES): C=Cc1ccccc1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
InChIKey: VLZWBYWNWNPNJR-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 594.72, ALogP -0.4, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2sc(-c3ccccc3)nc12
InChIKey: QRUMXLQAAAQLDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 363.45, ALogP 3.7, HBA 7, HBD 3, PSA 96.95, QED 0.5
Compound (SMILES): S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: GCVSKAUZWGVCQQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.76, ALogP 4.24, HBA 2, HBD 4, PSA 48.12, QED 0.35
Compound (SMILES): CCCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIKey: OBCCQWIGAUDFNW-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 516.73, ALogP 3.31, HBA 7, HBD 2, PSA 99.69, QED 0.46
Compound (SMILES): Cc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: XSZDEOVXUMIJEN-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human PLC/PRF/5 cells using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 374.45, ALogP 1.35, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): c1ccc2c(OCCCCCN3CCCCC3)cccc2c1
InChIKey: DEUUWOFZDIJGPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO cell membranes after 1 hr
Measurement: Ki = 3905 nM (pChEMBL 5.409999847412109)
Descriptors: MW 297.44, ALogP 4.87, HBA 2, HBD 0, PSA 12.47, QED 0.68