lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: VSLYFUGBCWJBOI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.44, ALogP 3.08, HBA 6, HBD 2, PSA 91.74, QED 0.83
Compound (SMILES): CCOP(=S)(OCC)Oc1c(C(CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
InChIKey: UAEGITXOKGJTNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.49, ALogP 5.58, HBA 7, HBD 0, PSA 74.97, QED 0.29
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: MVZXEPQFNQOZSR-HNJBMISYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.57, ALogP 6.06, HBA 6, HBD 0, PSA 51.88, QED 0.43
Compound (SMILES): NCC1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: JVIPLUYJZRXSCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 381.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.58, ALogP 2.13, HBA 9, HBD 3, PSA 136.57, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CN1CCOCC1=O)C(=O)[C@@]1(C)CO1
InChIKey: QLUPFFRRVRDKNP-FSDPBTBWSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1044.35 nM (pChEMBL 5.980000019073486)
Descriptors: MW 556.66, ALogP 0.45, HBA 7, HBD 2, PSA 137.65, QED 0.36
Compound (SMILES): CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: IEAPTAHBSJIEKO-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.5, ALogP 4.18, HBA 5, HBD 3, PSA 102.01, QED 0.52
Compound (SMILES): Cc1cc(C(=O)CCCCC[C@H](NC(=O)C2CN(C)C2)c2ncc(-c3ccccc3F)[nH]2)no1
InChIKey: NWSMVLJLEXXRHR-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 467.55, ALogP 4.06, HBA 6, HBD 2, PSA 104.12, QED 0.33
Compound (SMILES): CC[C@@]12C=C(COC(=S)N(C(=O)N3CCOCC3)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: WLKAAHFCWMYOLP-PPTMTGTBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 556.73, ALogP 5.85, HBA 6, HBD 0, PSA 50.18, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RPOGVLUWPBQHRB-GIJQJNRQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.74, ALogP 3.49, HBA 4, HBD 2, PSA 100.39, QED 0.43
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(=O)N(C)C)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
InChIKey: JMMDNGQPMIFOFP-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 546.5, ALogP 3.58, HBA 8, HBD 1, PSA 90.62, QED 0.48
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CCC2)cc1
InChIKey: OGVJMSLERDZYFC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 576.48, ALogP 8.79, HBA 6, HBD 1, PSA 90.38, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(=O)sn(-c3c(C)noc3C)c2=O)cc1
InChIKey: PJHKEMCPHRCIPK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.37, ALogP 1.72, HBA 8, HBD 0, PSA 79.26, QED 0.73
Compound (SMILES): Brc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: IIGNHLJDSYTXIX-MRALAVQDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 269.14, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O
InChIKey: VSNITFSVOGKQJM-XTUQYLEFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 667.61, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): N#CN1CC(OCc2ccc(Oc3ccccc3)cc2Br)C1
InChIKey: NTBTVUWQZWFWHI-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 359.22, ALogP 3.92, HBA 4, HBD 0, PSA 45.49, QED 0.76
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)CCc2cc(O)ccc21
InChIKey: NBJYPTQHFDBQQA-XYOKQWHBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/Cyclin T expressed in baculovirus in Sf9 insect cells using SPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of ATP incubated for 50 mins by ADP-GloTM assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.32, ALogP 3.48, HBA 3, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2cc(-c3ccc(F)cc3)cn2)c1
InChIKey: AQFPGDOPAWNDQW-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 446.49, ALogP 3.47, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc(F)c2)nn1
InChIKey: VGBOIPUCSIXDBW-SOFGYWHQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 369.35, ALogP 3.09, HBA 6, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cc(C(F)(F)F)ccn2)nc(O)c1O)C1CCCCC1
InChIKey: SUJOGBKIZQSQCL-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.4, ALogP 3.67, HBA 6, HBD 3, PSA 108.23, QED 0.71
Compound (SMILES): NC(=O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: XXDGLGKLVFRRFU-KYNBKCAXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 676.7, ALogP 6.07, HBA 5, HBD 1, PSA 106.77, QED 0.24
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: SSUDAZLJAUAOMT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.55, ALogP 3.7, HBA 8, HBD 2, PSA 85.86, QED 0.6
Compound (SMILES): C#CCNCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PCLSLEXGKYABRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 225.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): COc1cc(C(c2c[nH]c3cc(C#N)ccc23)c2c[nH]c3ccc(C#N)cc23)ccc1O
InChIKey: HBLAWMJJVYUUCQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.46, ALogP 5.29, HBA 4, HBD 3, PSA 108.62, QED 0.37
Compound (SMILES): Cc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(Cl)cc4)N3C2=O)cc1
InChIKey: NCIMRRHGTFECPC-NOZRDPDXSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.95, ALogP 5.61, HBA 2, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): Cc1ccc(-c2ncnc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)cc1
InChIKey: GIZWYEKUGVKHED-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.38, ALogP 2.98, HBA 5, HBD 4, PSA 124.56, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc[nH]c3c1)cn2-c1ccc(OCCNCCO)cc1
InChIKey: SQCHQUSSWKGEMI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.5, ALogP 3.11, HBA 7, HBD 4, PSA 114.01, QED 0.28
Compound (SMILES): CCn1c(-c2ccc(C)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: ZHLIQEMYLLHZKS-CZIZESTLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1604.2 nM (pChEMBL 5.789999961853027)
Descriptors: MW 373.5, ALogP 3.42, HBA 5, HBD 1, PSA 77.45, QED 0.76
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: DEUXKIKRZGQXBZ-JIMLSGQQSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.53, ALogP 4.79, HBA 2, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N(Cc1ccco1)Cc1cc(F)ccc1[N+](=O)[O-]
InChIKey: YUDMINLWCYBJCT-BJMVGYQFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 398.37, ALogP 4.71, HBA 4, HBD 0, PSA 76.59, QED 0.33
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1O
InChIKey: AXDSVWWWIFKCHW-DEDYPNTBSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.59, ALogP 5.06, HBA 6, HBD 2, PSA 70.39, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1
InChIKey: WKQSTSMUIMPQMP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.82, ALogP 5.23, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2cc(F)ccc2[N+](=O)[O-])cc1
InChIKey: QRSYOFFWUUWIHT-JLHYYAGUSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 484.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 415.42, ALogP 4.85, HBA 4, HBD 0, PSA 87.24, QED 0.31
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MSEYNGCVBYZQIF-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.87, ALogP 4.43, HBA 4, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1CC(C)C
InChIKey: PSIDHIJWKPNJFR-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 485.63, ALogP 5.16, HBA 6, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): CON(C)C(=O)[C@@H]1CC2=C(CCCC2(C)C)C[C@H]1c1ccccc1
InChIKey: OYAZTYLQOQBWQM-ZWKOTPCHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 327.47, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCC2(CC1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: HHIRKUWNXWZRBC-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1
InChIKey: NSZIJGFCWWBRDM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.57, ALogP 3.95, HBA 8, HBD 2, PSA 107.37, QED 0.51
Compound (SMILES): C[N@+]12CC[C@H](CC1)[C@@H](NC(=O)Nc1ccc(F)cc1-c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIKey: GFFHRGFPRHZDSW-YKMBLRCFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 354.45, ALogP 3.85, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CCC1
InChIKey: NZRLOBNPXQYNNS-CYBMUJFWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.44, ALogP 1.59, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)N3CCC34CN(C#N)C4)cc2)c1
InChIKey: XXJVKDUVRKJLIT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 369.45, ALogP 2.29, HBA 5, HBD 0, PSA 73.64, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: KCKKNPNTXBGZLM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.96, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(NNc3ccccc3)ncc2C(F)(F)F)c1
InChIKey: PHJMJAMPVXOKEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.39, ALogP 4.8, HBA 6, HBD 4, PSA 90.97, QED 0.33
Compound (SMILES): C/C=C/C(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: DIUCETHJMMGOGG-DUXPYHPUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.42, ALogP 4.72, HBA 3, HBD 3, PSA 82.8, QED 0.3
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIKey: ATISKRYGYNSRNP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.34, ALogP 0.47, HBA 8, HBD 3, PSA 145.35, QED 0.52
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CCc2nc3ccccc3s2)cc(OC)c1OC
InChIKey: AFTDZOGTGOFYRJ-OWZKRDHZSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.65, ALogP 4.68, HBA 7, HBD 1, PSA 72.92, QED 0.49
Compound (SMILES): Cc1nc(S(C)(=N)=O)ccc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: WEYDDJKJZQNJEX-PXYRPBPISA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.57, ALogP 3.65, HBA 8, HBD 2, PSA 120.74, QED 0.47
Compound (SMILES): COC(=O)C[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1
InChIKey: KKEYCKRGPXALPP-OBVZDYCCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 634.1, ALogP 4.67, HBA 11, HBD 4, PSA 178.04, QED 0.17
Compound (SMILES): Nc1nccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3CC3)NC3CCCCC3)ccc12
InChIKey: XSTIIYMAULUKBM-RPWUZVMVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.63, ALogP 3.52, HBA 5, HBD 3, PSA 100.35, QED 0.56
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1ccc(Br)cc1
InChIKey: GEDOTDVPDOJEGE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 382.33, ALogP 3.11, HBA 2, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4cccc(Cl)n4)C3)ccc2nn1C
InChIKey: YIKVXMZKYWQHGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 370.84, ALogP 2.13, HBA 6, HBD 2, PSA 89.07, QED 0.54
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5cccc(C(F)(F)F)c5)cc4)cccn23)cn1.Cl
InChIKey: HWLBJYJDOLAFTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): Cc1cc2c3c(c1)-c1c(O)cc(-c4cc5ccc(O)cc5o4)cc1O[C@@]3(c1ccc(O)cc1O)Oc1cc(O)ccc1-2
InChIKey: SMHBZVSVLIBGGO-UUWRZZSWSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1 in NewZealand rabbit skeletal muscle SR vesicles using ATP as substrate incubated for 2 mins followed by Ca2+ addition by NADH coupled enzyme assay
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 558.54, ALogP 7.26, HBA 8, HBD 5, PSA 132.75, QED 0.15
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccccc3)CC2c2cccc3ccccc23)cc1)N1CCOCC1
InChIKey: CSYBGJCFAXEOFD-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.57, ALogP 5.67, HBA 4, HBD 0, PSA 45.14, QED 0.39
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(CCN3CCOCC3)c2)c1=O
InChIKey: PQXVXGDWQJFFLJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.53, ALogP 1.02, HBA 6, HBD 2, PSA 92.67, QED 0.64
Compound (SMILES): O=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: QJFMQUZSSBABJG-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 560.64, ALogP 6.37, HBA 4, HBD 5, PSA 127.88, QED 0.09
Compound (SMILES): CC(C)(C)c1cccc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)c1
InChIKey: HALZKCFDBAZJKF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 4.16, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(/C=C/C(=O)c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)nc2c1
InChIKey: ASHKPIIAMIIBLC-VAWYXSNFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.9, ALogP 5.93, HBA 3, HBD 2, PSA 78.61, QED 0.27
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1
InChIKey: YTINZZFBHWSAGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2S (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.62, ALogP 3.36, HBA 7, HBD 1, PSA 105.98, QED 0.44
Compound (SMILES): CCn1c(-c2ccccc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QIRWYGMZHBHEBY-HTXNQAPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8622.7 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.48, ALogP 3.12, HBA 5, HBD 1, PSA 77.45, QED 0.78
Compound (SMILES): Cc1c(O)c(=O)ccn1CCC(=O)Nc1cc2ccccc2oc1=O
InChIKey: BKFKNODRLZFETP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.34, ALogP 2, HBA 6, HBD 2, PSA 101.54, QED 0.71
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCC2CC2)cc1OC
InChIKey: RYKOIAODKINGEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 445.69, ALogP 7.23, HBA 3, HBD 1, PSA 47.56, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)c(O)c4)nc3)cc1)CC2
InChIKey: HYNJRYIKCHORCU-RIYZIHGNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 628.73, ALogP 6.91, HBA 8, HBD 2, PSA 106.04, QED 0.15
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-XSDIEEQYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: UTLNXTSVDXRHSB-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 504.65, ALogP 1.93, HBA 6, HBD 3, PSA 125.2, QED 0.42
Compound (SMILES): COP(=O)(c1ccc2oc(-c3ccc4ccccc4c3)nc2c1)C(C)(C)C
InChIKey: GNWFMQYIXKVGNA-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.4, ALogP 6, HBA 4, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)c1
InChIKey: MAOJHADEQAXYLF-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 by radiometric hotspot assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.5, ALogP 4.15, HBA 5, HBD 1, PSA 46.62, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(-n3cnc(C)c3)c2)cc1
InChIKey: GFKHNUHEUMXRLU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.49, HBA 5, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): CC1CCN(C(=O)c2nc(C(=O)NCC(C)(C)O)sc2-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c2Cl)CC1
InChIKey: FKJLBGFVTVIOSH-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 645.55, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2)cc2cnc(N3CCN(C(C)C)CC3)nc12
InChIKey: LZUPDJNPISWJJF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.49, ALogP 2.83, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(C#N)c2)c1=O
InChIKey: PMXVFVBZVAKKGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.38, ALogP 1.02, HBA 5, HBD 2, PSA 103.99, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: JBHJZAONIDZRNH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.31, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1
InChIKey: ZNOWLLPAHTWELC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): O=c1oc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: OMXNVOLVJFGYGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.68, ALogP 3.51, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: XIHMEOMCSLUVDU-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 330.39, ALogP 5.24, HBA 3, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): CCCC(CCC)n1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: PIBDDGSPCWTTPC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 620.58, ALogP 10.21, HBA 6, HBD 1, PSA 90.38, QED 0.15
Compound (SMILES): CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: RAKSIZLMCTWECF-ZCTHSVRISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.66, ALogP 4.83, HBA 7, HBD 1, PSA 65.76, QED 0.28
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cc(-c2ccccc2F)on1
InChIKey: DJJICDKYOCVBNI-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 357.39, ALogP 4.3, HBA 6, HBD 1, PSA 95.15, QED 0.45
Compound (SMILES): O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: QCEMAYUOZZDJJK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.37, ALogP 3.02, HBA 3, HBD 2, PSA 69.64, QED 0.9
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)sn1
InChIKey: CQKFAVNVIQGNST-ZJOBFFGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.51, ALogP 4.15, HBA 8, HBD 1, PSA 67.58, QED 0.63
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC(=O)c2ccc(C)cc2)n1
InChIKey: CNYIWXYZNOJHQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.5, ALogP 4.76, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): N#Cc1cc([C@H]2CC[C@@H](C(N)=O)N2)ccc1OCc1ccccc1F
InChIKey: ZZDYMRPEDUYFJR-SJORKVTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.37, ALogP 2.55, HBA 4, HBD 2, PSA 88.14, QED 0.88
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1F)C(F)(F)F
InChIKey: FPSHLCBPWBABLK-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 665.08, ALogP 4.59, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): COc1ccc(Cn2cnc3sc(-c4ccnc(N)c4)cc3c2=O)cc1OC
InChIKey: CYKUHSARNYJROC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.17, HBA 8, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: GXXMDTMOEKZYDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 517.54, ALogP 3.87, HBA 5, HBD 3, PSA 121.18, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3cccc(Cl)c3)s2)cc1
InChIKey: QFCCQGBVYCZXMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.1, ALogP 4.1, HBA 9, HBD 1, PSA 109.33, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3c2CCN3)c1=O
InChIKey: QQNSTELFURUZJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 366.42, ALogP 1.12, HBA 5, HBD 3, PSA 92.23, QED 0.74
Compound (SMILES): CCc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: SLRRHXHJAFAUMV-OAHLLOKOSA-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 PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 558.03, ALogP 4, HBA 7, HBD 2, PSA 123.05, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(CN2CCN(CC3CSCS3)CC2)cc1
InChIKey: ZVCCFWKMHXVYBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 294.49, ALogP 2.61, HBA 4, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSC3
InChIKey: NKUXWBUCTMYBFX-DNRGQTMRSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1979.46
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCN(C)C)n([C@H](C)c1ccccn1)c(=O)n3C
InChIKey: IFDPDCPPAVBWHA-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.58, ALogP 4.1, HBA 9, HBD 0, PSA 91.21, QED 0.34
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)C)cccc12
InChIKey: YLJCMMMVLKQRIJ-UMXIMWEHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 631.8, ALogP 1.81, HBA 7, HBD 6, PSA 198.02, QED 0.11
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1-c1cccc(F)c1
InChIKey: MKUUVIBSMLASSE-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.33, ALogP 2.25, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(C(F)(F)F)cc4)n3)nc2)CC1
InChIKey: UIHNAPJVFVHQJQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.92, ALogP 4.65, HBA 7, HBD 2, PSA 69.21, QED 0.54
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc([N+](=O)[O-])cc1)CCCCC3
InChIKey: JTQKDWBEVOKNEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.47, ALogP 4.54, HBA 7, HBD 1, PSA 121.24, QED 0.28
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCCCN3CCOCC3)c2)n1
InChIKey: WRIITWKIGMBTHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 611.77, ALogP 2.51, HBA 12, HBD 3, PSA 137.08, QED 0.25
Compound (SMILES): C=CCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: NELFCBDPXYANTB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.26, HBA 6, HBD 1, PSA 53.4, QED 0.76
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)O)cc3OC)nn2)cc1
InChIKey: HUFFCCVXIBZSJE-ONNFQVAWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NCC(F)(F)F
InChIKey: MOBXHQBQMXRILP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.48, ALogP 4.36, HBA 7, HBD 3, PSA 114.05, QED 0.32
Compound (SMILES): Brc1ccc2c3c1CCN3CCNC2
InChIKey: HQRZASLRRCXJOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 253.14, ALogP 1.91, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ccccc12
InChIKey: ZBSKHRBPBXLZMQ-YMPZKCBVSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 562.78, ALogP 5.58, HBA 6, HBD 2, PSA 79.36, QED 0.33