lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1occc1C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: XVVKIKYRNROXOE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 395.38, ALogP 4.03, HBA 3, HBD 2, PSA 74.58, QED 0.82
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)c1cnccn1)C(=O)NCc1cccc2ccccc12
InChIKey: MMQANFBEKPIIDG-UWJYYQICSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.59, ALogP 1.79, HBA 7, HBD 4, PSA 151.41, QED 0.3
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2F)cn1
InChIKey: PAUJMQGNHPBPDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.45, ALogP 2.68, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(C#Cc3ccccc3)cccc12)N1CCOCC1
InChIKey: WVRQYABRYDTXPD-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 418.5, ALogP 4.77, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): NC(=O)c1cccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIKey: POXFFLVULXWZDC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.42, ALogP 4.1, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NCc1cccc(F)c1
InChIKey: ZZTZWBOESPTHOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 312.39, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1cc(-c2c(N)nn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
InChIKey: MYIWJCONSHUYIA-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 563.58, ALogP 6.24, HBA 6, HBD 2, PSA 113.82, QED 0.29
Compound (SMILES): C[C@H]1C[C@@H](Oc2cc(Cl)cc(NC(=O)CC(CCC(=O)O)c3ccccc3)c2Cl)CCN1C(=O)C1CCCC1
InChIKey: NWXXXIQTJWEGQR-UIEAFCHPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 575.53, ALogP 6.92, HBA 4, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)c1cc(Br)c(C)n(Cc2ccc(F)cc2)c1=O
InChIKey: HBOVCHXLXXSXTK-DRJBRKBZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.36, ALogP -0.22, HBA 8, HBD 5, PSA 150.12, QED 0.34
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(C(F)(F)F)c2)CC1
InChIKey: BMEHLDKQUOMXTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.87, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(C2=CCCCC2)c1
InChIKey: JIIFBRCJVCUSOO-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 541.67, ALogP 6.18, HBA 5, HBD 3, PSA 71.62, QED 0.32
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIKey: VLMSIOPOSCRPOV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 721.78, ALogP 2.52, HBA 12, HBD 3, PSA 192.05, QED 0.14
Compound (SMILES): Cn1cncc1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PAQBSIFMGHUSDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.98, HBA 4, HBD 1, PSA 76.75, QED 0.44
Compound (SMILES): O=C(COCc1ccc(C(F)(F)F)cc1)Nc1cc2ncn(CC(=O)N3CCCC(F)(F)C3)c(=O)c2cc1Oc1cccc(N2CCOCC2)c1
InChIKey: STJGPPVIWXNZDP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as inhibition of MDP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by MDP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 715.68, ALogP 5.46, HBA 9, HBD 1, PSA 115.23, QED 0.22
Compound (SMILES): Cc1cc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(-c2ccccc2)n1
InChIKey: OLDQOYLHWBLNHR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.32, ALogP 4.24, HBA 5, HBD 1, PSA 80.95, QED 0.57
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIKey: POZRJQXLKAMXDW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 376.46, ALogP 2.95, HBA 5, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4nc[nH]n4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: MUOBADCHUJUBIR-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.47, ALogP 2.83, HBA 7, HBD 2, PSA 118.09, QED 0.53
Compound (SMILES): O=C(c1ccc2occc2c1)N1CCCC(c2ccnc3ncnn23)C1
InChIKey: HNDPBXHAFBXLSC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.38, ALogP 2.89, HBA 6, HBD 0, PSA 76.53, QED 0.56
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccnc(Cl)c2)c(O)c1
InChIKey: BKCPSTMRDKCZDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.04, HBA 4, HBD 2, PSA 70.42, QED 0.56
Compound (SMILES): CO[C@@]12CC[C@@H](NCCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HAVQMMOFQDNJHT-HAOCKTTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 6.61 nM (pChEMBL 8.180000305175781)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1
InChIKey: WLZYFEBXZVJFMV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 279.3, ALogP 1.81, HBA 6, HBD 1, PSA 86.69, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: MENNTHVPPUYOQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 398.51, ALogP 6.54, HBA 2, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: WGJCHHJGGFCCRS-DEYDLUNASA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from dual VBC E3 ligase (unknown origin) ternary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1179.47
Compound (SMILES): CCCCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIKey: DNWSSLVZSMNSBC-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.9, ALogP 4.01, HBA 6, HBD 2, PSA 98.72, QED 0.63
Compound (SMILES): COc1cnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: AAHFBGAZUBPXAA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 411.34, ALogP 1.68, HBA 8, HBD 1, PSA 99.75, QED 0.66
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCSCC3)cc2)n1
InChIKey: RCXRKOSHUJYSQE-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.6, ALogP 5.71, HBA 7, HBD 1, PSA 74.07, QED 0.46
Compound (SMILES): Cc1ccc(-n2c(CC3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: LSQLGWAUFNCJKV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.52, ALogP 4.67, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21
InChIKey: BVIPSJSEJQGVKV-MYMUPAQMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.56, ALogP 4.22, HBA 6, HBD 1, PSA 95.37, QED 0.71
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: WSBOJNUSWOKMOL-UDOKEBQUSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.77, ALogP 3, HBA 6, HBD 5, PSA 144.16, QED 0.3
Compound (SMILES): CC(=O)C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: QAJGXQUEUPPMPH-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 391.3, ALogP 3.82, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Br)cc2)cc1
InChIKey: VSAXCCKKTPSXQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.24, ALogP 2.03, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCN1CC(Oc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C1
InChIKey: WDQARJGDHKAIHX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 476.6, ALogP 4.28, HBA 7, HBD 0, PSA 55.15, QED 0.43
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)ccc2c1
InChIKey: OPYNHFDWDPTJTL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.19, HBA 5, HBD 2, PSA 96.16, QED 0.71
Compound (SMILES): CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3c2CSCC3)c1
InChIKey: ZWBLRYZLPLBYSH-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins fin presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.57, ALogP 4.83, HBA 8, HBD 2, PSA 93.96, QED 0.47
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)c4cccc(CN5CCCC5)c4)cc3c2)c1CN1CCCCC1
InChIKey: KXSODQSDAXBEHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.67, ALogP 5.47, HBA 6, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCOCC3)cnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: SVQZKEIFULDYKQ-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.86, ALogP 1.4, HBA 8, HBD 1, PSA 93.76, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-AKSMUQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 1119.34
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIKey: MALXHVGKGSHLTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 38640 nM (pChEMBL 4.409999847412109)
Descriptors: MW 385.47, ALogP 4.89, HBA 3, HBD 3, PSA 66.15, QED 0.42
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Br)cc(-c4c(C)nnn4C)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: GIDGCOVAJNOCKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 Y641N mutant (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.79, ALogP 3.71, HBA 5, HBD 1, PSA 83.88, QED 0.61
Compound (SMILES): Cc1nnc(-c2nn(C)c3ccc(Nc4nccc(-n5cc(N[C@@H]6CCOC[C@@H]6N)c(C)n5)n4)cc23)o1
InChIKey: HXUJMGJEVIFQIT-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 501.56, ALogP 2.49, HBA 13, HBD 3, PSA 159.65, QED 0.31
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(N4CCOCC4)c3)oc12
InChIKey: IGLXPSUCFZANQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 447.49, ALogP 4.48, HBA 7, HBD 0, PSA 70.37, QED 0.42
Compound (SMILES): O=C(NCC1(O)CCCCC1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: AOABHZKWEMDKAD-RWCIVJTCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 653.63, ALogP 6.57, HBA 4, HBD 2, PSA 83.47, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: SDIIZGPXYKAMCT-AEYHRTIPSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 787.02, ALogP 1.24, HBA 10, HBD 8, PSA 263.51, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)N(CCN(C)C)C(=O)c1ccccc1N(C)C2=O
InChIKey: JXOYMGCFONOFPK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.5, HBA 5, HBD 0, PSA 62.32, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1
InChIKey: PPOAGXRGCJTSSK-ZDUSSCGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.31, ALogP 1.26, HBA 4, HBD 2, PSA 95.13, QED 0.78
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(C)nnn1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: UUIVQMMTYKIWMH-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 457.53, ALogP 5.62, HBA 6, HBD 1, PSA 90.38, QED 0.31
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PTAWHKBYGNKZHT-NETOACFBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 977.14, ALogP -0.92, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1
InChIKey: DXKDNTIIMDTBJP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.58, ALogP 5.22, HBA 5, HBD 2, PSA 76.73, QED 0.38
Compound (SMILES): Fc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1F
InChIKey: BNQXCIUECRAWBD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells using L-tryptophan as substrate measured after 30 mins by HPLC analysis
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.41, ALogP 4.73, HBA 5, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)cc1
InChIKey: JDHQEFMWJITKOK-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.6, ALogP 3.92, HBA 6, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)CC1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CCCCC1)C(N)=O
InChIKey: VZVPVCFZEIWTEG-QRBFTZNISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 782.02, ALogP 3.44, HBA 10, HBD 5, PSA 219.63, QED 0.18
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccc(N)cc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: MFDVIBCLRZDRAO-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 402.5, ALogP 4.05, HBA 6, HBD 2, PSA 87.38, QED 0.64
Compound (SMILES): c1ccc(CC2CCN(C3CCc4ccccc4C3)CC2)cc1
InChIKey: VFXPONVZYRUQFR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 305.46, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C1CSC(c2ccc3cccc(O)c3n2)N1c1cccc(F)c1
InChIKey: MKNALTUFJWJGRJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Binding affinity to human MetAP1 expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 340.38, ALogP 3.86, HBA 4, HBD 1, PSA 53.43, QED 0.77
Compound (SMILES): CCC(c1ccc(O)cc1)C1CCc2cc(O)ccc21
InChIKey: RDWPUJQGVVMQEU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 268.36, ALogP 4.32, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): CC(C)Sc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: FDKPFFOXUSHHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.53, ALogP 5.04, HBA 6, HBD 1, PSA 63.08, QED 0.48
Compound (SMILES): Cc1cc(-c2ccn3ncc(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ICAXSMPZWOGABB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 412.5, ALogP 3.86, HBA 6, HBD 0, PSA 68.32, QED 0.51
Compound (SMILES): Cc1cc(F)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: ITVHXJQTEADJDB-FQEVSTJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 473.55, ALogP 3.78, HBA 7, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCN)cc1
InChIKey: LUPYYNWNQASCTR-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.57, ALogP 3.54, HBA 4, HBD 3, PSA 93.45, QED 0.48
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CC(=O)N(C)C)C2
InChIKey: WREJSHALYATLCM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 573.12, ALogP 4.25, HBA 9, HBD 2, PSA 116.76, QED 0.39
Compound (SMILES): CCc1cccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LLFRMUXSDAUEPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 620.49, ALogP 3.93, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1ccccc1
InChIKey: PBKHWCKJJPVRRM-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Binding affinity to GRK1 (unknown origin) by Thermofluor thermal shift assay
Measurement: Kd = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 302.34, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): CCC[C@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: OXDCXEIDFKATID-MRVPVSSYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.3, ALogP 1.18, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)ccc1C(=O)O
InChIKey: FFZZOMBYEOOUPZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 519.52, ALogP 6.68, HBA 3, HBD 2, PSA 86.29, QED 0.31
Compound (SMILES): Clc1cccc(Nc2nn3c(Cc4ccc5c(c4)OCO5)nnc3s2)c1
InChIKey: MTLOGVMDUHGJIH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.84, ALogP 3.9, HBA 8, HBD 1, PSA 73.57, QED 0.57
Compound (SMILES): CCc1cn(-c2ccccc2)nc(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCCCCC(=O)NO)c(OC)cc34)cc2)c1=O
InChIKey: PYGNUGPDMKZMBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET(unknown origin) using FAM labelled peptide substrate preincubated for 10 mins followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 14.23 nM (pChEMBL 7.849999904632568)
Descriptors: MW 651.72, ALogP 6.23, HBA 10, HBD 3, PSA 153.9, QED 0.07
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN)c2c1
InChIKey: OUYVKASWKZDQCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 564.98, ALogP 4.43, HBA 7, HBD 4, PSA 139.1, QED 0.25
Compound (SMILES): CC(C)[C@H](C[C@@H]1OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: APGRDJVFQHCAOP-JXFKEZNVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.43, ALogP 4.1, HBA 4, HBD 2, PSA 88.26, QED 0.67
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3ccc(F)cc3)cn2)cn1
InChIKey: OKBSVWMOYSAQKV-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.44, ALogP 2.69, HBA 8, HBD 3, PSA 107.78, QED 0.57
Compound (SMILES): C=CC(=O)NCc1ncc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cc1F
InChIKey: NBKCLUUFNNVWBJ-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosphorylation of ULight-myelin basic protein substrate peptide incubated for 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 433.49, ALogP 4.03, HBA 4, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@](C)(CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: BPBOLLNGHZWOSM-JEOOUUATSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2215.49
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIKey: SVGUUFXJKYXVCE-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 343.82, ALogP 2.6, HBA 4, HBD 1, PSA 60.83, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: VDPJWVIWNFNUPS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 415.49, ALogP 4.29, HBA 6, HBD 0, PSA 66.12, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1nccs1
InChIKey: ITBYSAKYNRBPRQ-YMXDCFFPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 544.69, ALogP 4.79, HBA 6, HBD 2, PSA 102.84, QED 0.45
Compound (SMILES): Cc1cc(Nc2ccnc(N)c2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: AHGFXLZWTGRAAT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.4, ALogP 2.24, HBA 6, HBD 3, PSA 102.04, QED 0.78
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cccnc6)cc45)nc23)c1
InChIKey: MQYKHRCDYACKTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.55, ALogP 4.74, HBA 7, HBD 3, PSA 111.3, QED 0.29
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1Br
InChIKey: DDQSGLIGRXZJRR-UZLBHIALSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 486.41, ALogP 4.24, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccnc3O)oc12
InChIKey: VUAAPEQWEPEZIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 151.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)C)c6)cc45)nc23)cn1
InChIKey: WYEVYCHVIMTLKF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.56, ALogP 5.04, HBA 7, HBD 3, PSA 130.06, QED 0.3
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccc1S(C)(=O)=O
InChIKey: OMGSGYMWIPFOES-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.49, ALogP 2.96, HBA 9, HBD 2, PSA 139.06, QED 0.47
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc([S@@](C)(=N)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: BUVDDHNABWVDOK-DOWVISPRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.65, ALogP 3.84, HBA 11, HBD 2, PSA 152.29, QED 0.35
Compound (SMILES): C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: SPYAJJPHDPVEBQ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.37, ALogP 0.87, HBA 8, HBD 3, PSA 107.78, QED 0.69
Compound (SMILES): N#Cc1ccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F
InChIKey: ZPEIRZRVFDIBKS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.33, ALogP 3.13, HBA 4, HBD 1, PSA 87.03, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(-c2ccccn2)nc1
InChIKey: HOMPVKYGXRIGTJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 = 35.71 nM (pChEMBL 7.449999809265137)
Descriptors: MW 290.33, ALogP 2.47, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): N#CCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIKey: GBEBRCDTKPPWHA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.46, ALogP 2.42, HBA 9, HBD 2, PSA 147.71, QED 0.3
Compound (SMILES): CC(C)(C#Cc1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CCC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1)C1CC1
InChIKey: IWNUFUXIRNVXPN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 18264 nM (pChEMBL 4.739999771118164)
Descriptors: MW 632.78, ALogP 6.2, HBA 7, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O
InChIKey: BKFTUBTVLWAKPN-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.39, ALogP 2.23, HBA 7, HBD 2, PSA 109.69, QED 0.58
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(CO)cc3)cccc21
InChIKey: DUSRSPNQUHGZNS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 299.28, ALogP 1.84, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): COc1ccc(-c2cnn(C)c2)c2nc(NC(=O)c3ccc(Cn4ccnc4)cc3)[nH]c12
InChIKey: HIGGJAGXLGYJEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Antagonist activity at adenosine 2A receptor in BALB/c mouse T cells assessed as reduction in CGS-21680-induced suppression of IFN-gamma secretion incubated for 24 hrs by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.47, ALogP 3.47, HBA 7, HBD 2, PSA 102.65, QED 0.43
Compound (SMILES): Cc1ccc(NCc2nc(-c3ccc4c(cnn4C)c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: JEMYLFFKZOOMQU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human GST-fused ALK5 expressed in baculovirus infected Sf9 cells assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.51, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JHESBSYBSVWLBK-LABRRDKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.47, ALogP 2.31, HBA 7, HBD 5, PSA 136.81, QED 0.24