lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSC(=S)N/N=C/c2ccncc2)cc1
InChIKey: ZBBRRZRJTAWZKQ-CIAFOILYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.55, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): O=C(CO)NC[C@H]1CCN(Cc2csc(-c3ccccc3)n2)C1
InChIKey: NHESEAWKSLDBRA-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2562 nM (pChEMBL 5.590000152587891)
Descriptors: MW 331.44, ALogP 1.74, HBA 5, HBD 2, PSA 65.46, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCNCC5)c4)c3)c2)cc1OC
InChIKey: MFJZKVWCENDLCM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 556.67, ALogP 5.03, HBA 9, HBD 3, PSA 111.56, QED 0.24
Compound (SMILES): OB1OCc2ccc(NC(=S)NCc3ccco3)cc21
InChIKey: WBLNVSHMXXYLCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 288.14
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2CCC(CN3CCN(C)CC3)C2=O)cc1)c1ccccc1
InChIKey: VPZDWQHUUTZTSQ-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.67, ALogP 4.01, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccccc1
InChIKey: CASZZFSIRPMISF-KOEQRZSOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.52, ALogP 3.66, HBA 5, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): CC(=O)n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIKey: RPSCBYRDIFJDPN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 250.17, ALogP 1.51, HBA 7, HBD 0, PSA 121.17, QED 0.59
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccccc1O)C(=O)c1ncccc1C2=O
InChIKey: VHWNNLZQEJDHBH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.3, ALogP 2.68, HBA 7, HBD 1, PSA 106.7, QED 0.44
Compound (SMILES): Cl.Oc1ccc(/C=N/CCNCCn2cnc3ccccc32)c(O)c1
InChIKey: RSRNNYMLNZPTRI-BGDWDFROSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE 1 (unknown origin) using 250 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 324.38, ALogP 2.16, HBA 6, HBD 3, PSA 82.67, QED 0.46
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2cccc(F)c12
InChIKey: BKNHFFVXMGMMJR-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.36, ALogP 2.7, HBA 5, HBD 3, PSA 84.06, QED 0.73
Compound (SMILES): NCC(O)COCC1COc2ccccc2O1
InChIKey: VANWZYWOPRCZHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 239.27, ALogP 0.16, HBA 5, HBD 2, PSA 73.94, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C)c3conc3c2=O)cc1
InChIKey: SLCSULUHRPNZMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
Measurement: Ki = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 241.25, ALogP 1.99, HBA 5, HBD 0, PSA 60.92, QED 0.65
Compound (SMILES): Clc1ccc2nc(N3CCCNCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: QWTWYDBLVGZMGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.89, ALogP 3.43, HBA 6, HBD 3, PSA 81.76, QED 0.64
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIKey: QTZYENNSGMDXIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.47, ALogP 4.84, HBA 6, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): COc1cc(CCC(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: JRJXDEJESLEIJU-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.75, ALogP 3.87, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cncnc3OC)cs2)cc1
InChIKey: KVOFSCNLKDVUBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 417.51, ALogP 3.19, HBA 7, HBD 1, PSA 98.25, QED 0.63
Compound (SMILES): CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3cccnc3)CC4)cc2)CC1
InChIKey: WLJLASRGXAKIFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.59, ALogP 2.64, HBA 6, HBD 2, PSA 111.29, QED 0.58
Compound (SMILES): Cc1snc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIKey: WRQMQOKAOWPCGF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.94, ALogP 5.98, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCCC4)snc3c2)ccc1N
InChIKey: FMLYYOXRBZECSZ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.45, ALogP 3.94, HBA 6, HBD 1, PSA 64.27, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3cccn3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: ZOBKQTZMSDRNLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 142.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.62, ALogP 4.03, HBA 10, HBD 3, PSA 112.47, QED 0.28
Compound (SMILES): COc1cccc(Cn2c(CC(C)(C)C)nc3c(N4CCNCC4)ccnc32)c1
InChIKey: FBCADTQQYOZWAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 393.54, ALogP 3.49, HBA 6, HBD 1, PSA 55.21, QED 0.72
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1F
InChIKey: QQCQJRCXBZYLDB-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.29, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): COc1ccc([C@H](C)Nc2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: ODJTYSRQAXYBFD-MLCCFXAWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.48, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: YEOFKDOQMIILQR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 436.95, ALogP 4.32, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3ccc(F)c(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIKey: QHYIYIVWHBQJLT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.47, ALogP 3.99, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CCC(=O)O)c1.Cl.Cl
InChIKey: WYBMBRJQGRHNEG-GXKRWWSZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 0.58, HBA 4, HBD 5, PSA 128.3, QED 0.35
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(F)(F)F)nn3C)c12
InChIKey: WAVKDOIQGKYHFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 471.44, ALogP 5.2, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): COc1cc2ncc(-c3cc(N)nc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: WYPTZUAFKHZQFH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.88, ALogP 3.21, HBA 7, HBD 1, PSA 99.58, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XOLKPQSYNSQRIR-HMAHTJNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3456.83
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CC34C5CCC6C5C5C3CCC5C64C2)cc1Cl
InChIKey: GDMHWYLCKKEYOO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.33, ALogP 4.33, HBA 2, HBD 1, PSA 46.33, QED 0.73
Compound (SMILES): COc1ccc([Si](C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: WMZWFKONEOPPCJ-KRCBVYEFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs in presence of co-corrector 3-[(2R,4R)-4-({[l-(2,2-difluoro-l,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 564.84
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cccc(Cl)c1
InChIKey: NMSRPAYNDQYIQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.63, ALogP 2.7, HBA 5, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): CCCn1cc(-c2ccnc(Nc3ccc(OC)cc3OC)n2)c2ccccc21
InChIKey: KSXADHBFSSTKRX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 388.47, ALogP 5.27, HBA 6, HBD 1, PSA 61.2, QED 0.47
Compound (SMILES): CNC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](Cc2ccccc2)c1.[Br-]
InChIKey: UWBWVKGOHXTLSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 364.43, ALogP 2.6, HBA 3, HBD 1, PSA 62.52, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: QCNNKYMBKBKXDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 3827 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.5, ALogP 3.37, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: XXTSPTHLEAELDU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.46, ALogP 6.44, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5cccc(Cl)c5)nc4n3)nc12
InChIKey: TVBFRSNLJBBUDO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.82, ALogP 3.77, HBA 7, HBD 0, PSA 73.27, QED 0.47
Compound (SMILES): COc1ccc(/C=C/c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: QHELZRZNTFHTBH-RMKNXTFCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.65, ALogP 3.23, HBA 8, HBD 2, PSA 128.9, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2Cl)ccc1O
InChIKey: NEEAWOIZHFNHFL-SOFGYWHQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(OCc1ccccc1)N1CCCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: WYTSVWPGCXSZBN-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 brain membrane by microbeta scintillation counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 433.6, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CSC(=S)N/N=C/c2ccccn2)cc1
InChIKey: YAMAHKPNBKYYCY-VCHYOVAHSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.46, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.47
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1cccc(N(C)C)c1
InChIKey: OMLSOCAVLHFVRA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a baculovirus expression system in Sf9 cells. An acetylated fluorogenic peptide, RHKKAc, derived from residues 379-382 of p53 was used as substrate. The reaction buffer was made up of 50 mM Tris-HCl pH 8.0, 127 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/mL BSA, and a final concentration of 1% DMSO. Compounds were delivered in DMSO and delivered to enzyme mixture with preincubation of 5-10 min followed by substrate addition and incubation for 2 h at 30° C. Trichostatin A and developer were added to quench the reaction and generate fluorescence, respectively. Dose-response curves were generated starting at 30 μM compound with three-fold serial dilutions to generate a 10-dose plot. IC50 values were then generated from the resulting plots, and the values expressed are the average of duplicate trials±standard deviation.
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 384.48, ALogP 3.71, HBA 4, HBD 3, PSA 84.91, QED 0.48
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-IMJSIDKUSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIKey: HGSLLSJZVGUOGE-UWTIGNOOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant human His6-tagged USP25 expressed in baculovirus infected Sf21 insect cells using Ub-Rh110 as substrate pretreated for 30 mins followed by substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.58, ALogP 3.2, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: SXUDIVLMMIOTEP-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 129.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.12, ALogP 5.19, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NCc3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MRXGSXIGPZYETN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 443.94, ALogP 4.99, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: KUVCMYWUDJSYSW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 497.99, ALogP 7.15, HBA 5, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)c1
InChIKey: JTNMLAUVGQINOI-KNQAVFIVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 509.46, ALogP 3.68, HBA 6, HBD 2, PSA 99.24, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3cc(N)c4ccccc4n3)CC1)C2
InChIKey: LCWJAHTZACCSBC-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 443.55, ALogP 4.41, HBA 6, HBD 1, PSA 77.68, QED 0.59
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc21
InChIKey: YSRYWRNPXVNBCU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 376.85, ALogP 4.27, HBA 6, HBD 0, PSA 73.06, QED 0.68
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(S(C)(=O)=O)cc5)c4)s3)ccc2C1=O
InChIKey: IBAWAETWOXNVKH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 539.66, ALogP 4.27, HBA 7, HBD 1, PSA 113.51, QED 0.39
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN(C)C)CC2)c1ccccc1
InChIKey: OSHAGQCZZMYWEP-RQZHXJHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 496.57, ALogP 3.86, HBA 6, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3Cl)cc21
InChIKey: CFGZHSZSHNMRQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.27, ALogP 5.34, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VYYHLEUDNOUVDY-COQAPAFSSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1215.43
Compound (SMILES): C#CCCCn1cnc(N)c2nc(Sc3ccc(C)cc3C)nc1-2
InChIKey: IIQUFGUOGYICIJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 N-domain (unknown origin)
Measurement: IC50 = 11770 nM (pChEMBL 4.929999828338623)
Descriptors: MW 337.45, ALogP 3.54, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1cccc(Cl)c1
InChIKey: WALUOMJMJCMOKM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.9, ALogP 5.17, HBA 5, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)cc1
InChIKey: VDQIJELECMOGQQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 279.34, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CS(=O)(=O)NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: OPGLYSIVQSDPKA-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 0.87, HBA 6, HBD 2, PSA 108.99, QED 0.85
Compound (SMILES): CC[C@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIKey: NGNMLHRBBDNHLP-HHHXNRCGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCCCCO)c2ccccc12
InChIKey: GNTFLOUBVBEUAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 384.48, ALogP 5.77, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cn1
InChIKey: GFQXXOZUGDKEPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 340.35, ALogP 0.43, HBA 8, HBD 3, PSA 134.94, QED 0.62
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CCNC(=O)CCCCC2CCSS2)c1
InChIKey: AQVRXHXIMMRAKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) pre-incubated for 20 mins before S-Butyrylthiocholine iodide substrate addition by Ellman reagent based spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 410.61, ALogP 4.51, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): COc1ccc(CCNCCCNC2c3ccccc3CCc3ccccc32)cc1OC
InChIKey: HIEAPEIZWZWMBI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.59, ALogP 4.7, HBA 4, HBD 2, PSA 42.52, QED 0.46
Compound (SMILES): C#CCN(CCCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: IINIZNVIMKADKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.51, ALogP 2.2, HBA 6, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): CC(=O)Nc1ncnc(N2CCCC(NC(=O)Cc3cccc(F)c3)C2)c1-c1ccccc1
InChIKey: JXMVGNWJHYLKTF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human mitotic kinesin Eg5 motor domain (1 to 368 residues) assessed as reduction in steady-state basal ATPase activity using ATP as substrate by pyruvate kinase/lactate dehydrogenase enzyme coupled assay
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 447.51, ALogP 3.57, HBA 5, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): COc1cccc(C(=O)Nc2cc(Cl)c(Oc3ccc(O)cc3)c(Cl)c2)c1
InChIKey: ACJMXGFVEYIAST-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.25, ALogP 5.75, HBA 4, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): Cc1c2c(nn1Cc1nc3ccccc3n1CCCCO)CCCC2
InChIKey: NMFXFFVBYIYRRZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 338.46, ALogP 3.24, HBA 5, HBD 1, PSA 55.87, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2ccccc2C1
InChIKey: HGBFPXXRQZSKCV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.36, ALogP 4.05, HBA 4, HBD 0, PSA 76.59, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1c(C(c2ccccc2O)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])[nH]c2ccccc12
InChIKey: KINVQRCNJMQJDJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 794.87, ALogP 6.39, HBA 9, HBD 5, PSA 230.43, QED 0.06
Compound (SMILES): Cl.N[C@H]1[C@H]2Cc3cc(-c4ccccc4)ccc3[C@@H]12
InChIKey: WYJKOARGQYTLCZ-CLUYDPBTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 221.3, ALogP 2.95, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COc1ccc(CCN(C)CCCN2c3ccccc3Oc3ccccc32)cc1
InChIKey: ZPSNWMAGAWGHQC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.51, ALogP 5.5, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): COc1cc2ncc(-c3cccc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: PAGIPHDRIBSSTC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.88, ALogP 4.24, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): Clc1cccc(Cn2cnc3c(N4CCNCC4)nccc32)c1
InChIKey: VJCINCOJWWIFOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 327.82, ALogP 2.54, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(NCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)O1
InChIKey: JGUVVOUFHNPTBQ-YMXFCQCGSA-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 brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 498.64, ALogP 6.68, HBA 4, HBD 1, PSA 35.42, QED 0.29
Compound (SMILES): O=C(O)[C@H]1CC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: QCLJHGYTJHTVPV-HSALFYBXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 1 hr by fluorescence polarisation assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.45, ALogP 2.52, HBA 4, HBD 1, PSA 94.99, QED 0.77
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCc3ccccc3)cc2)cc1
InChIKey: PBKZJLTUSAXOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 483.59, ALogP 1.84, HBA 6, HBD 4, PSA 130.75, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)cc1.[Na+]
InChIKey: HDGRSASNUQYFFK-DQGWMRGOSA-M
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using MUN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 460.46, ALogP -2.07, HBA 9, HBD 6, PSA 191.72, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(C)c(F)c3)CC2)cc1
InChIKey: ZNUHHHBPSKEPJC-SANMLTNESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 500.57, ALogP 4.6, HBA 4, HBD 3, PSA 103.25, QED 0.4
Compound (SMILES): COc1ccc(NC2(c3ccccc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc1
InChIKey: DBHLEQZRDAIFLE-CLCOLTQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.54, ALogP 5.25, HBA 4, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O
InChIKey: FYXNDOATHYRSML-VHEIIQRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 559.67, ALogP 1.43, HBA 6, HBD 4, PSA 159.06, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)NNC(=S)Nc2ccc(F)cc2)cc1
InChIKey: GUYJLQZOCUZMJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by ADPH probe-based fluorescence assay
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.44, ALogP 2.25, HBA 4, HBD 4, PSA 99.33, QED 0.48
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: QAORAYAOPODGMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.5, ALogP 4.64, HBA 4, HBD 1, PSA 79.98, QED 0.54
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc3ccccc3s2)S1
InChIKey: UFYVKAIXDMFURB-POHAHGRESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 261.33, ALogP 3.23, HBA 4, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): COc1nc2ccc(CN(C)C)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIKey: OSPFBGLZXMYKEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 533.72, ALogP 6.43, HBA 5, HBD 1, PSA 48.83, QED 0.22
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)cc3)cc2n1
InChIKey: YNGDGIGDNVCQGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 21.37 nM (pChEMBL 7.670000076293945)
Descriptors: MW 459.46, ALogP 4.51, HBA 5, HBD 3, PSA 110, QED 0.38
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccc(N2CCOCC2)cc1
InChIKey: YZTAGZRCGXBATP-KGENOOAVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 11393 nM (pChEMBL 4.940000057220459)
Descriptors: MW 364.47, ALogP 4.09, HBA 6, HBD 1, PSA 49.75, QED 0.55
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of ATP by HTRF method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(Cl)c2)[C@@H](N)CC3)c1
InChIKey: TZUWOGMFUBWXDE-YADHBBJMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 493, ALogP 3.17, HBA 6, HBD 2, PSA 99.24, QED 0.47
Compound (SMILES): COC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: ISQDCYJPZNRXLS-AQYVVDRMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.51, ALogP 4.35, HBA 7, HBD 1, PSA 96.07, QED 0.65
Compound (SMILES): Nc1cccc(C(=O)Nc2ccc3[nH]nc(N)c3c2)c1
InChIKey: YJBPWHFUNZOBSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 267.29, ALogP 1.98, HBA 4, HBD 4, PSA 109.82, QED 0.53
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3CCC(C)O3)nc2cc1OCCCN1CCCC1
InChIKey: BZJGYMRAKCPWJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.67, ALogP 4.85, HBA 7, HBD 1, PSA 59.09, QED 0.51
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc(=O)c3ccccc3[nH]2)CC1
InChIKey: UYIBJXVYMYAZGV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 0.9, HBA 4, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3cnc4ccccc4c3)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: XWWMKFBPGTZJND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus virus expression system after 1 hr by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 567.65, ALogP 4.47, HBA 8, HBD 2, PSA 137.04, QED 0.17
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2F)cc1
InChIKey: XIUJANYEDPFFIV-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 348.36, ALogP 2.19, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): Nc1oncc1-c1ccccc1
InChIKey: HFTKSZSXETZARM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 160.18, ALogP 1.92, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CNC(=O)NC(=O)C1(S(=O)(=O)c2ccc(OC)c(Cl)c2)CCC2(CCNCC2)C1
InChIKey: YBDAFCSBUAZBDR-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.95, ALogP 1.87, HBA 6, HBD 3, PSA 113.6, QED 0.65