lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WSGCYVILHQQLQU-AQLQZURXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 4837.56
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC(CCN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: UXNPHJKPDROTTJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 833.94, ALogP 5.75, HBA 11, HBD 1, PSA 145.98, QED 0.22
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: DKNGGVLRPFEZHF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 443.9, ALogP 5.99, HBA 4, HBD 5, PSA 110.52, QED 0.23
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1.Cl.Cl
InChIKey: FTAHXYVQPUJKJM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 367.52, ALogP 4.04, HBA 5, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: NORRDWRSNUOCBV-SHXPYSBDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 819.91, ALogP 5.36, HBA 11, HBD 1, PSA 145.98, QED 0.24
Compound (SMILES): CN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: DIHFKZAUQVJQGK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.73, ALogP 4.79, HBA 5, HBD 1, PSA 75.55, QED 0.51
Compound (SMILES): O=C(NC[C@H](O)CO)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NRNVXBNVBKRLOB-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.46, ALogP 3.18, HBA 5, HBD 4, PSA 98.24, QED 0.39
Compound (SMILES): CSCC[C@H](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)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)C(C)C
InChIKey: ULDLMQKYMFZNFV-ZZAWWFASSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 5068.66
Compound (SMILES): Cn1cnc(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)c1
InChIKey: CVXMOXQAGXYMOM-ONEIWYMKSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.51, ALogP 4.16, HBA 7, HBD 0, PSA 70.53, QED 0.43
Compound (SMILES): COc1ccc2cc([C@@H](C)c3sc(N)nc3C(=O)O)ccc2c1
InChIKey: KGHBWRDKJZSNOY-SECBINFHSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 328.39, ALogP 3.74, HBA 5, HBD 2, PSA 85.44, QED 0.76
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: MIRMVUVCTGYBSK-QFIPXVFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 14.81 nM (pChEMBL 7.829999923706055)
Descriptors: MW 488.68, ALogP 6.5, HBA 5, HBD 2, PSA 66.49, QED 0.3
Compound (SMILES): O=C(NO)C1CCN(C[C@@H](O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: OCVYWWSLZGQEHY-AREMUKBSSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of DNMT3A/DNMT3L (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 590.72, ALogP 5.57, HBA 7, HBD 3, PSA 91.89, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)nn1C)C2
InChIKey: CXJUWZFFMLKVEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 428.47, ALogP 1.91, HBA 7, HBD 2, PSA 125.54, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
InChIKey: OALUDTWOFNJDSM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.44, ALogP 5.97, HBA 4, HBD 4, PSA 98.49, QED 0.26
Compound (SMILES): CS(=O)(=O)NCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: KSALWSVJUUXIJK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 0.41, HBA 8, HBD 2, PSA 141.91, QED 0.7
Compound (SMILES): CCOc1cc(CN2CC(COc3ccc(C(=O)O)cc3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: SFEUXWBPQXEHLO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 479.55, ALogP 5.5, HBA 5, HBD 1, PSA 68.23, QED 0.39
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cn2)[C@H]2CCN(C)CC23CC3)cc1
InChIKey: HGGAPXYKOUETOQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 454.59, ALogP 4.45, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): COCCOc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
InChIKey: WUEOPKLYMQIMHS-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 564.61, ALogP 4.68, HBA 6, HBD 1, PSA 66.93, QED 0.33
Compound (SMILES): O=C1NCCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: ASXYWQMMQXPULN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 40080 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.41, ALogP 2.81, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PGGWPBIFGZUZOU-UYKIGKAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 762.91, ALogP -0.2, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): O=C(NCc1cn(CC(=O)N2CCCC2)c2ccc(F)cc12)Nc1ccc(F)cc1F
InChIKey: BPRWQRVBTHWMEX-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 430.43, ALogP 4, HBA 3, HBD 2, PSA 66.37, QED 0.64
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccnc2)c1
InChIKey: UMTNZKCWDOWYRR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(F)c1
InChIKey: MDOZDKAJWGPIEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 392.36, ALogP 1.6, HBA 6, HBD 2, PSA 128.7, QED 0.63
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cccc(B(O)O)c3)nc2c1
InChIKey: YVZJXTIZODMEDV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.16
Compound (SMILES): C[C@H](O)CN1CCC(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXRGIPXWUAHXNG-PLKGVSPESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 421.55, ALogP 4.29, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(C4CCCCC4)nn3)CN2C1=O
InChIKey: ASZHCTOSSULQLD-XGMJYKOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1240.48
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MZFOEDJULWOZIV-XOJVSUSESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1091.28
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC2CCCCC2)C(=O)N1
InChIKey: WHXXWZBFXHOZRF-BIJRFUASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 803.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 712.85, ALogP -1.03, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCN2CCNCC2)cn3C)cc1C
InChIKey: VAPFVINNTWFRHH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length N-terminal GST-tagged human CDK2 (1 to 298 residues) / GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 45160 nM (pChEMBL 4.340000152587891)
Descriptors: MW 419.57, ALogP 3.04, HBA 5, HBD 3, PSA 61.33, QED 0.52
Compound (SMILES): COc1cc2cc(c1)C(=O)N(C)CCCCNc1nc(ncc1Cl)N2
InChIKey: PEQIZOKDBDESMA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 361.83, ALogP 3.16, HBA 6, HBD 2, PSA 79.38, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)cc1.Cl
InChIKey: VKXCDQWZTQQNAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.5, ALogP 6.18, HBA 3, HBD 1, PSA 48.14, QED 0.56
Compound (SMILES): COc1c(F)cc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCN(C)C2=O
InChIKey: MNLVNNVQZSYTDH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 399.35, ALogP 3.27, HBA 6, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC[C@@H](C4=CC(=O)O[C@@H]4O)[C@]3(C)CC[C@@H]12
InChIKey: PILNSMVMGUDXPO-CRJPYGARSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as decrease in LPS/nigericin induced LDH level preincubated with LPS for 4 hrs followed by compound addition for 1 hr in presence nigericin by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 440.54, ALogP 3.64, HBA 6, HBD 1, PSA 89.9, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: IGYHDZNSRGPKAM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 507.6, ALogP 6.28, HBA 5, HBD 1, PSA 68.23, QED 0.33
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCN(C)C2=O
InChIKey: BAZMNABWFUQBCZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.36, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: AZIPKRAMGTUALB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 474.51, ALogP 2.55, HBA 8, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCc3noc(C)c3C2)c2nc(C)c(C)nc21
InChIKey: HYZPVDLNIPZCJF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 3.44, HBA 8, HBD 2, PSA 123.3, QED 0.48
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4cnc(N5CCNCC5)cn4)ncc3F)ccc2nn1C
InChIKey: YHROUXCFDDZCJA-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.52, ALogP 3.24, HBA 9, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(S(C)(=O)=O)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: DCMDIAVGVMGJGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 157.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 661.81, ALogP 3.43, HBA 10, HBD 2, PSA 148.29, QED 0.23
Compound (SMILES): O=C(CC1CCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21)N1CCCCC1
InChIKey: PTWNBBXYSSLDJR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.42, ALogP 5.34, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): C[C@H]1CN(C2CCN(c3cccc(F)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: LTBOPSGMLUCIPC-JXFKEZNVSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(NCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: CHEFNBAYIGSOIR-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.78, ALogP 4.68, HBA 9, HBD 2, PSA 78.02, QED 0.29
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCCN(C)C2=O
InChIKey: AHEQQLKNUGMEJH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 395.39, ALogP 3.53, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): O=C(NOCCN1CCOCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: KBFVRWUXRCDLBK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.33, ALogP 1.75, HBA 7, HBD 1, PSA 89.72, QED 0.6
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(OC)cc2)NC1=O
InChIKey: JQHYRORQTRJKBU-MCYIQBIQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 632.85, ALogP 4.93, HBA 5, HBD 4, PSA 125.63, QED 0.2
Compound (SMILES): CC(C)NC/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: PBOJUVGISNLNHX-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 529.04, ALogP 5.44, HBA 7, HBD 2, PSA 92.27, QED 0.28
Compound (SMILES): Cc1nn(C)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: KCZKRWATLOMSFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 304.36, ALogP 3.04, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(c2)oc(=O)c2ccccc23)cc1
InChIKey: ZGFVQELBBCKLHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 155.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 381.41, ALogP 3.17, HBA 5, HBD 1, PSA 99.6, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: CDGHGMWEEBVMLX-CHQNGUEUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 738.94, ALogP 4.16, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3cnn(C)c3)c1)NC(=O)C2=C(C)C
InChIKey: KOPLFCMZXKXCSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 438.51, ALogP 3.64, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): COc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1
InChIKey: AJBIYXUNQZYBRC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 116.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 592.63, ALogP 6.97, HBA 8, HBD 3, PSA 118.59, QED 0.16
Compound (SMILES): COc1cc2c(cc1OCCOCCN1C(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: WAQDSCNKRBNQTJ-CFRMEGHHSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to His-tagged LC3B (unknown origin) coupled to CM5 chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 9877 nM (pChEMBL 5)
Descriptors: MW 877.45, ALogP 7.52, HBA 9, HBD 3, PSA 122.25, QED 0.1
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q1EHB3
Assay: Inhibition of recombinant rat ADAMTS7 using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(Cl)c(Cl)c1.Cl.Cl
InChIKey: KBDMQVDSIWYXOK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.27, ALogP 3.96, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc3c(c(OC)c2)OCC(=O)N3)cc(B(O)O)c1)C1CCCCC1
InChIKey: ANUUVOZYCVZFGM-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 538.37
Compound (SMILES): CC1NC(=O)c2cc(-c3cccc4c(=O)n(C5(C)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: WPKXXVMGORDACP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by ADP-Glo luminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.49, ALogP 3.67, HBA 5, HBD 3, PSA 91.81, QED 0.62
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)CC23CC3)cc1
InChIKey: KQRKHYJZSCKWTF-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 453.6, ALogP 5.06, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCC(S(=O)(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: DSGGALJJYPPFHB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.48, ALogP 1.56, HBA 7, HBD 1, PSA 109.33, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3(NC(=O)Oc4ccccc4)CCCCC3)c2c1
InChIKey: CNRQCSUIZZMJDX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.52, ALogP 4.33, HBA 4, HBD 3, PSA 92.45, QED 0.52
Compound (SMILES): Fc1ccc(C(SCCN2CCCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: YXEFIDWMBZICKI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.56, ALogP 4.79, HBA 5, HBD 0, PSA 32.26, QED 0.53
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(CC(=N)N)cc2)NC1=O
InChIKey: BGYNYLZXTVZWII-NPEUYAIASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 658.89, ALogP 4.4, HBA 5, HBD 6, PSA 166.27, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCl)C(=O)NCc1ccccc1
InChIKey: FCFMTMNGFMVGGP-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 483.01, ALogP 3.28, HBA 3, HBD 4, PSA 103.09, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4N)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JJMIFCNYWSEJIH-QZJLZKDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 3844 nM (pChEMBL 5.420000076293945)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 56.95, QED 0.64
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: QBZNKFAWPCCOIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 5.22, HBA 5, HBD 1, PSA 81.79, QED 0.42
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: PIAPFFZLEAJNDU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.55, ALogP 5.37, HBA 6, HBD 5, PSA 128.34, QED 0.24
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cn(C)nc1C)NC(=O)C2=C(C)C
InChIKey: UNATYJQIOXZQKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.54, ALogP 3.95, HBA 6, HBD 2, PSA 102.32, QED 0.57
Compound (SMILES): COc1c(F)cc2cc1Nc1ncc(C(F)(F)F)c(n1)N(C)CCCN(C)C2=O
InChIKey: OEYAQJMOXXDARD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 413.38, ALogP 3.3, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)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(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C
InChIKey: YUDULPJJXAEMTC-UVZZUVOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 4855.6
Compound (SMILES): CNC(=O)c1n[nH]c2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: CRHWVPRLEYXURW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 5 mins in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 525.9, ALogP 3.86, HBA 6, HBD 3, PSA 126.07, QED 0.35
Compound (SMILES): COc1ccc2occ(/C=N/NC(=O)OCc3ccccc3)c(=O)c2c1
InChIKey: CZVAGAQJZNJAPW-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.35, ALogP 3.06, HBA 6, HBD 1, PSA 90.13, QED 0.56
Compound (SMILES): COC(=O)c1ccc2[nH]cc(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c2c1
InChIKey: ZLIPLJJHPCTLDO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.49, ALogP 3.48, HBA 9, HBD 2, PSA 148.39, QED 0.38
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2cccnc2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: HJIUCCMVIGFSQF-JWQCQUIFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 496.53, ALogP 3.35, HBA 8, HBD 0, PSA 102.68, QED 0.4
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(-c4ccccc4)nn3)CN2C1=O
InChIKey: QKGLIQPAOWFWIE-XGMJYKOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1234.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C4CC4)c(=O)c3c2C)c1Cl
InChIKey: HVTRWUIKDRPERZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 464.95, ALogP 4.73, HBA 6, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CC(C)NC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JUAQZCVTUKRQRY-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12
InChIKey: HXODLOMIHZDJLW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.42, ALogP 3.19, HBA 5, HBD 2, PSA 91.34, QED 0.72
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3cc(OC)ccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: FQUVAQCLEKXGOD-VWLOTQADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.41
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: KBJGQXMXWFFENC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type human A3R expressed in Flp-In-CHO cells assessed as effect on 1-deoxy-1-(6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-N-methyl-beta-D-ribofuranuronamide inhibited forskolin-mediated cAMP production incubated for 30 mins by LANCE cAMP assay
Measurement: Kd = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.77, ALogP 3.18, HBA 6, HBD 1, PSA 103.6, QED 0.33
Compound (SMILES): COCc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C(=O)O)n2C
InChIKey: WJTITUASWHOTAM-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: TR-FRET Binding Assay: Measurements were carried out in OptiPlate-384 White Opaque 384-well plates (Perkin Elmer. Shelton, Conn.). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification, 300 nM FITC-Bak peptide, 1 nM recombinant Maltose Binding Protein (MBP) tagged Mcl-1 (residues 172-327) and 1 nM terbium conjugated-MBP antibody were added to assay buffer (4.5 mM Monobasic potassium phosphate, 15.5 mM Dibasic potassium phosphate, 1 mM Sodium EDTA, 50 mM NaCl, 1 mM DTT, 0.05% Pluronic F-68, pH 7.5). Compounds are diluted in DMSO in a 16-point, semilog serial dilution scheme. For the BAK FITC TR-FRET assay 50 nL compound is added to 20 μL of assay buffer containing Bak-FITC. MBP tagged Mcl-1 protein and antibody, for a final DMSO concentration of 0.25% and a top concentration of 10 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 3 hours at room temperature. TR-FRET signal (Delta F) is measured on a Biotek Cytation 3 multimode plate reader equipped with a filter cube containing an Ex 340/30 Em 620/10 nm filter and an Ex 340/30 Em 520 filter.
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 756.73, ALogP 9.15, HBA 8, HBD 1, PSA 103.75, QED 0.14
Compound (SMILES): C[C@@H](n1ccc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: ZVZNEXNCXYJJBR-MPBGBICISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc(-c2ccccc2)c1
InChIKey: BTCFRFXRKBIDFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.48, ALogP 5.46, HBA 6, HBD 0, PSA 98.34, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: JJTMFHWUTDALCC-VBCMXDTLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 5081.82
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccc(CO)cc5)coc4c3)cc2)CC1
InChIKey: HSAUZUYGDAHMLS-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.49, ALogP 4.41, HBA 5, HBD 1, PSA 52.74, QED 0.55
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: MUHUYRWQPWZBDH-NHCUHLMSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-arachidonoyl[14-C]-ethanolamine as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 2977 nM (pChEMBL 5.53000020980835)
Descriptors: MW 437.45, ALogP 3.36, HBA 5, HBD 0, PSA 71.33, QED 0.59
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(OC)ccn2)cc(B(O)O)c1)C1CCCCC1
InChIKey: LRWQRPPIIVSHAG-HXUWFJFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.32
Compound (SMILES): Cn1cccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: VZOXDPFDEMDMPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.39, ALogP 4.35, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): O=C(NCC(F)(F)F)c1ncc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)s1
InChIKey: FYLYEYDRWMZXIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.39, ALogP 4.78, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(F)ccc34)nn2)nc(N)n1
InChIKey: OZZKLNBWEAHQMM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 424.44, ALogP 3.83, HBA 7, HBD 2, PSA 122.09, QED 0.45
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Cl)c(O)c(C)c3O[C@@H]21
InChIKey: VQZYEPBJLBYROP-RYRKJORJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.8, ALogP 2.2, HBA 7, HBD 2, PSA 102.29, QED 0.72
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: FCKZWZHKZJLTNF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.32, ALogP 4.56, HBA 5, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc3ccccc3c2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: DAKXNUPYTGXHIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.51, ALogP 6.79, HBA 4, HBD 3, PSA 98.04, QED 0.28
Compound (SMILES): CCCCOc1cc(-c2nc(-c3ccccc3)no2)ccc1N
InChIKey: OLKNKTJZXYZQKD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 309.37, ALogP 4.16, HBA 5, HBD 1, PSA 74.17, QED 0.55
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(OC(C)C)cc34)nn2)nc(N)n1
InChIKey: DALYDPLHAIMRAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 464.53, ALogP 4.48, HBA 8, HBD 2, PSA 131.32, QED 0.38