lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCOCC3)ncc12
InChIKey: HYJYZPKAGJRUOU-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: Table 24: This Example illustrates that exemplary compounds of the present invention prevent KRas-mediated GTP nucleotide exchange mediated by SOS1 to inhibit KRas activity thereby inhibiting the generation of the downstream effector pERK. MKN1 cells (15,000/w) or H358 (30,000/w) were seeded in a black clear flat bottom 96-well cell culture plate (Corning, #3904) and incubated at 37° C. overnight. Assay day 1, cells were dosed with compounds of Formula (I) with a 10 μm starting concentration and serially diluted 3× for a total of 9 concentrations. The cells were incubated for approximately 0.5-1 hour with the compounds solubilized in DMSO at 37° C. Cells were immediately fixed by adding 50 μL of 4% formaldehyde to all wells in a fume hood and the plates were incubated for 20 minutes at room temperature. The formaldehyde was discarded from the plates and 150 μL of ice-cold methanol was added to permeabilize the cells for 10 minutes at −20° C. The methanol was discarded from each of the plates and any liquid remaining in the plate by tapping the plate against paper towels. Cells were then blocked with 150 μL of Odyssey blocking buffer (LI-COR Biosciences #927-50010) using 0.05% Tween for 1 hour at room temperature on a shaker. The blocking buffer was discarded and 50 μL of primary antibodies pERK (cell signaling Technology #9101L; Rabbit, 1:500) and GapDH (Millipore #MAB34; Mouse, 1:5000) diluted in Odyssey blocking buffer was added. The plates were incubated overnight at 4° C. on a shaker. On Assay Day 2, the primary antibody solution was removed. Each plate was washed 3× times with 150 μL of 1×PBST (PBS+0.1% Tween 20) and incubated with 50 μL of secondary antibodies: Anti-Rabbit (LI-COR Biosciences #926-32211) and Anti-Mouse (LI-COR Biosciences #68070) at 1:800 dilution in Odyssey blocking buffer with Tween at room temperature on a shaker for 2 hours (protected from light). The secondary antibody solution as removed and each plate was washed with PBST 3× times. Any liquid remaining was discarded and the plate was imaged using the Licor Odyssey machine according to the manufacturer's instruction, using a set focus length at 3 mm and both 800 nm and 700 nm filters. The GAPDH normalized scan values for each well were divided by the average of vehicle wells to get the % of pERK inhibition. The IC50 values were then calculated with the Graph pad Prism software.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.43, ALogP 4.5, HBA 6, HBD 1, PSA 63.17, QED 0.61
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12
InChIKey: RJEOZKIUSOFSDC-LIRRHRJNSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 121.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.91, ALogP 3.99, HBA 7, HBD 4, PSA 129.62, QED 0.31
Compound (SMILES): Cc1ccc(NCC(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: JKMNTQGBWHRJPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 19270 nM (pChEMBL 4.710000038146973)
Descriptors: MW 560.54, ALogP 6.8, HBA 8, HBD 3, PSA 114.2, QED 0.18
Compound (SMILES): CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ccc(C#N)cn2)C[C@@H]1C
InChIKey: QFWAREJQWKNGTQ-YVEFUNNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.38, ALogP 3.12, HBA 5, HBD 1, PSA 92.81, QED 0.91
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ncc(Oc3ccccc3)cc2C)C1
InChIKey: YHKDRHBXDSJIFI-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 554.63, ALogP 5.38, HBA 7, HBD 2, PSA 116.76, QED 0.31
Compound (SMILES): CC[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: JEEPFBBOIOUSHP-YEXHEYCPSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCC#N)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IRWZDPODCYWMBR-VAMGGRTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured for 60 mins by Lance Ultra cAMP assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 397.56, ALogP 5.7, HBA 4, HBD 2, PSA 73.48, QED 0.6
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3cccnc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: GCTCPNHMOPKFIC-LJEIBCANSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): CCC(=O)NNC(=O)c1csc2ncc(-c3ccc(C)cc3)n12
InChIKey: VNEUERRAUAGHGO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human HER2 incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 328.4, ALogP 2.54, HBA 5, HBD 2, PSA 75.5, QED 0.73
Compound (SMILES): COc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1
InChIKey: MYISOQXSDQHERI-UXBLZVDNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 1.82, HBA 5, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc(F)cc1
InChIKey: PFOKBIHGJCPFDD-UVTDQMKNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.29, ALogP 2.76, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): O=c1[nH]cc(SCc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c1=O
InChIKey: QEDDZONQESPDIR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 360.33, ALogP 4.01, HBA 3, HBD 2, PSA 65.72, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ncn(-c2ccccc2)n1
InChIKey: RZWWKMOLPOJZMS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.31, ALogP 2.59, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): N#Cc1ccccc1CC(=O)N[C@@H](C[C@@H]1COc2ccccc21)B(O)O
InChIKey: KWRFMDRJZZNMLU-QAPCUYQASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 350.18
Compound (SMILES): Nc1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: KMGCPKDAPLNDRR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.54, ALogP 7.36, HBA 7, HBD 3, PSA 88.75, QED 0.21
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCC(=O)Nc3nc4c(C)cccc4s3)CC2)cc1
InChIKey: LVMJSGWUSMSUOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.55, ALogP 3.96, HBA 6, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1
InChIKey: UZYWINVHBDLFQB-FEHLYQECSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.53, ALogP -2.48, HBA 7, HBD 8, PSA 193.97, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(COC(=O)N2CCC(N3CC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1
InChIKey: NNGWSDOSGXOCJL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 499.57, ALogP 3.74, HBA 5, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cnc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)c4)ncc3F)cc2n1C(C)C
InChIKey: FNJXZHWYKAGWOU-YVGXBJCXSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: OZEMXWFOJLMIBZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.64, ALogP 6.94, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): Cc1cc(-c2ccnc3cc(O)ccc23)ccc1O
InChIKey: QXFYDRYRLOHSBD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 stably expressed in human HEK-Blue hTLR8 cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 251.29, ALogP 3.62, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3ncccc34)CC2)n1C
InChIKey: BSZCBLUQDHMLKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.48, ALogP 2.44, HBA 6, HBD 1, PSA 70.05, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCC2(CCN(CC)C2)C1
InChIKey: WHBXBNOFYROYIV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 706.67, ALogP 7.13, HBA 9, HBD 1, PSA 98.16, QED 0.17
Compound (SMILES): CCCNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(CO)nc23)c1Cl
InChIKey: QGJXABHATSMIPN-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.01, ALogP 2.72, HBA 9, HBD 4, PSA 138.1, QED 0.41
Compound (SMILES): CCc1cc2ncc(CN3CCc4nc(C(=O)NC)ccc4C3)cc2[nH]c1=O
InChIKey: PYZXOAIEYXKOIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.45, ALogP 1.8, HBA 5, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N1CCOCC1)C2
InChIKey: AWASMZLLTPEXPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 452.49, ALogP 3.57, HBA 6, HBD 0, PSA 80.93, QED 0.6
Compound (SMILES): CNCC#Cc1cc(C)cc(N)n1
InChIKey: NNABKXZKYMQGRR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 175.24, ALogP 0.54, HBA 3, HBD 2, PSA 50.94, QED 0.61
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccccc4)c(C)c3[nH]2)c1
InChIKey: IFFRTGIUJUFLGJ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 398.51, ALogP 4.43, HBA 3, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C)cc3)n2)ccc1O
InChIKey: GIHVFOJVUXCPMF-OIGXVCCLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 454.53, ALogP 5.95, HBA 6, HBD 2, PSA 76.74, QED 0.36
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ZTKAKKZKSHDLJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 23550 nM (pChEMBL 4.630000114440918)
Descriptors: MW 495.63, ALogP 5.1, HBA 4, HBD 3, PSA 90.12, QED 0.32
Compound (SMILES): COc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnn3c2C)cc1
InChIKey: YESRZZHKOVIPNC-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 523.56, ALogP 4.93, HBA 6, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): O=C1OC(c2ccccc2)(c2cscn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: RJRKXPZVZTUGCH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.92, ALogP 5.55, HBA 6, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: DXKRDEGPUVHRJG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to human STAT3 (127 to 722 residues) assessed as dissociation constant by MST assay
Measurement: Kd = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 590.52, ALogP 6.32, HBA 6, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(F)c3)nc2)c1
InChIKey: HZBPSQIDFQPUKG-CYBMUJFWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT (unknown origin)
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 351.38, ALogP 3.78, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): C[N+]1(C)CC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: GAKGZARDRJYXEY-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.39, ALogP 3.69, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): NCCCCNC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: RBARWKMXQSXULQ-XUTJKUGGSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 505.67, ALogP 3.84, HBA 9, HBD 5, PSA 148.8, QED 0.26
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccc(C)cc5)c(C)nc34)CC2)c1
InChIKey: BEJAMFZDFBFAJA-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 469.59, ALogP 4.22, HBA 6, HBD 0, PSA 62.97, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)cc(F)cc2F)cc1
InChIKey: DCSCRZNOYFKDGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.38, ALogP 2.58, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): CN1CCN(C(=O)c2ccc3ccc(C(=O)c4ccccc4)c-3cc2)CC1
InChIKey: ZQBLYDCGKJXQMO-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.44, ALogP 3.41, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)cccc21
InChIKey: SDQAXCBONYOUCY-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin activity in human plasma by competitive radio immunoassay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 385.51, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): O=C1N(CCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: GVDIYQGOTSDQGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 568.63, ALogP 4.9, HBA 4, HBD 4, PSA 112.66, QED 0.23
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cn2c1nc1ccccc12
InChIKey: QHIATACMHNLOEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: RQGZFYTZDGTEOZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.38, ALogP 1.56, HBA 8, HBD 1, PSA 99.23, QED 0.59
Compound (SMILES): NCC(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: OKCFQQFYOYIGCB-HOTUBEGUSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 301.15
Compound (SMILES): CC1(C)COc2ccccc2C1O
InChIKey: JLEVCNALXMECJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.23, ALogP 2.14, HBA 2, HBD 1, PSA 29.46, QED 0.66
Compound (SMILES): O=C(CCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21)NO
InChIKey: DJEUHZFBWSIGCR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 39.87 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.53, ALogP 3.87, HBA 4, HBD 3, PSA 83.36, QED 0.37
Compound (SMILES): Cc1cc(Nc2nc(NC3CCNC3)nc3[nH]ncc23)n[nH]1
InChIKey: PBHDHTHZJWBSNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 1051.8 nM (pChEMBL 5.980000019073486)
Descriptors: MW 299.34, ALogP 0.9, HBA 7, HBD 5, PSA 119.23, QED 0.49
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(F)cc2P(C)(C)=O)n1
InChIKey: NQMMMWHUJBXJBE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 587.08, ALogP 6.33, HBA 8, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N(C)C)c1F
InChIKey: OMUPFLKDHHROJU-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 3.29, HBA 7, HBD 1, PSA 81.39, QED 0.39
Compound (SMILES): NCC1CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: UHTPEJPIBOUTEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.34, ALogP 3.69, HBA 6, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): NCCCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZDHWXHKALUQOAP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 370.53, ALogP 0.97, HBA 6, HBD 5, PSA 157.33, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3CC(C)(C)O)n[nH]1
InChIKey: UDFJBAMCRJJGMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 654.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.45, ALogP 3.26, HBA 8, HBD 4, PSA 116.57, QED 0.36
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: MYXWOZYARUULQX-JHKZXAJTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1020.65
Compound (SMILES): Cc1cc(-c2ccc3ncc4nc(C)n(C5CCN(C)CC5)c4c3c2)ccc1O
InChIKey: GJUONLPBLWOBDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.5, ALogP 4.84, HBA 5, HBD 1, PSA 54.18, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](OC(=O)CN)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: RBFFWJHWXICNHP-QNEOUMEDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 688.76, ALogP 4.85, HBA 10, HBD 3, PSA 175.59, QED 0.21
Compound (SMILES): O=C1CSc2cc(OCc3ccccc3)ccc2N1
InChIKey: JORISQLHMKNZBT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 271.34, ALogP 3.31, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ccncc4F)nnn23)cc1
InChIKey: SLUPRMVFMCSQMB-SJLPKXTDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.38, ALogP 2.57, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: PJYKABYZZJOKNL-AIVCMVMSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 584.71, ALogP 2.18, HBA 7, HBD 3, PSA 143.14, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4F)CC3c3ccco3)cc2)S1
InChIKey: UZERPFJICOIUMF-LSHDLFTRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.49, ALogP 4.64, HBA 7, HBD 1, PSA 101.21, QED 0.49
Compound (SMILES): CC(=O)N1N=C(c2c(O)c3ccccc3oc2=O)CC1c1ccccc1Cl
InChIKey: CDZRXVMQLQSKPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 382.8, ALogP 3.85, HBA 5, HBD 1, PSA 83.11, QED 0.68
Compound (SMILES): O=C1OC(Cc2ccc(F)c(F)c2)c2ccc(N3CC[C@H](O)C3)cc21
InChIKey: YUPAFWDHCZWXIL-FVRDMJKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4N)s3)c(Cl)ccc2s1
InChIKey: JLGZOWVGNXABBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 576.9 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.97, ALogP 4.89, HBA 5, HBD 3, PSA 98.21, QED 0.38
Compound (SMILES): COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1
InChIKey: IALDYVNFZAPNJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3-TKD-D835H mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 389.46, ALogP 2.58, HBA 8, HBD 2, PSA 81.3, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: AMWZZZNJPIGOGE-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 332.38, ALogP 2.15, HBA 5, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: XGEXNSZQWMYMCU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 567.62, ALogP 7.18, HBA 8, HBD 2, PSA 96.87, QED 0.22
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@@H]1CCCN1C
InChIKey: BQKAPRHCWWQTIM-PHZXFRFISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 32.14 nM (pChEMBL 7.489999771118164)
Descriptors: MW 583.63, ALogP 5.2, HBA 11, HBD 2, PSA 131.69, QED 0.22
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(I)nc21
InChIKey: IQGAZYZEEDTONE-USNPWTNRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.31, ALogP 2, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): Fc1ccc(-c2nnn3c2CO[C@@H]2CN(C4CCOCC4)C[C@H]23)nc1
InChIKey: XHLJXXYXMXBPCH-GDBMZVCRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 1.41, HBA 7, HBD 0, PSA 65.3, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
InChIKey: JLVRTMBMCWYGAL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr in the presence of deoxy-oligonucleotide by ELISA analysis relative to control
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 634.67, ALogP 4.9, HBA 6, HBD 3, PSA 136.73, QED 0.23
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(=O)C(O)CC2(C)C
InChIKey: KNZDAKGKHOKBGC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 324.33, ALogP 2.86, HBA 5, HBD 1, PSA 84.58, QED 0.75
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3CCc1ccccc1
InChIKey: CRYUBDGKQXUYAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 294.37, ALogP 4.13, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)ccc21
InChIKey: YQKJJXIYGAOKHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.55, ALogP 4.78, HBA 5, HBD 2, PSA 107.08, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: NGDPACDRPJONFF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.42, ALogP 1.94, HBA 6, HBD 2, PSA 101.36, QED 0.49
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: JPZJRCXPCGZJCY-UQBKYUINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 638.77, ALogP 2.83, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: NEVDBLDTOAJSBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 658.66, ALogP 5.57, HBA 10, HBD 1, PSA 95.83, QED 0.26
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl
InChIKey: HPGDTNNYHWPLIB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 493.96, ALogP 3.35, HBA 8, HBD 5, PSA 139.96, QED 0.25
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(O)c1
InChIKey: DNHXVCKBHICDJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 334.58
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cccc5[nH]ncc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: OWAQJOOKDNMZHP-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccccc4)cc23)cc(OC)c1
InChIKey: SIZIRUSXNIUVQH-CMDGGOBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.45, ALogP 6.39, HBA 5, HBD 0, PSA 61.81, QED 0.31
Compound (SMILES): O=C(c1cc(O)ccc1F)N1CCC(Cc2cccc(Oc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: UTKJTDGFBXHMDW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.45, ALogP 5.83, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): COc1cc(OCc2cccc3ccccc23)ccc1C(N)=O
InChIKey: ZTTIANLXFZUBAM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.35, ALogP 3.53, HBA 3, HBD 1, PSA 61.55, QED 0.78
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1
InChIKey: RKUXMYUMMSWVGH-CPSHHHPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 536.6, ALogP 4.81, HBA 10, HBD 3, PSA 129.8, QED 0.2
Compound (SMILES): COc1ccc(-c2cn3ccc(NCCCN4CCOCC4)cc3n2)cc1
InChIKey: OASATYCZTVFPMZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.47, ALogP 3.14, HBA 6, HBD 1, PSA 51.03, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(Cc1ccno1)C2=O
InChIKey: MZDDWNYMFDVWOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.43, ALogP 3.95, HBA 7, HBD 0, PSA 94.49, QED 0.45
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc(F)c4O)c(Cl)cc32)C1
InChIKey: HVEKXRMWESNOSE-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in phosphorylated ERK level incubation for 2 to 4 hrs by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 600, ALogP 4.41, HBA 8, HBD 1, PSA 110.32, QED 0.26
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C(C)(C)C)nc3ccccc32)cc1
InChIKey: RRABJIYRVPNLRD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 561.75, ALogP 7.22, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: XPFDOFVAQGWTDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 642.65, ALogP 6.42, HBA 8, HBD 2, PSA 120, QED 0.18
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)(C)C)c3)c2n1
InChIKey: MFDLIDHYVQOXIS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Induction of AKT2 degradation in human NCI-H1975 cells assessed as reduction in AKT2 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 901.25, ALogP 10.57, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: MMZIIPHPCANRDN-RVMCJEEFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Keap1 (unknown origin) by ELISA analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 928.93, ALogP -5.63, HBA 16, HBD 14, PSA 428.61, QED 0.09
Compound (SMILES): COCNC(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HSRCXKYPWMKWLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 148.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 318.38, ALogP 0.74, HBA 6, HBD 2, PSA 86.38, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(-c2nsc(Nc3ncccc3N(C)C)n2)nc1
InChIKey: NYDIIINCGJYCSI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.46, ALogP 3.59, HBA 8, HBD 1, PSA 76.06, QED 0.72
Compound (SMILES): O=C(/C=C/C1CCN(Cc2cccc(Cl)c2)CC1)NO
InChIKey: BZDBEVIQFLLLRU-SNAWJCMRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using H2N-Arg- His-Lys(Ac)-Lys(Ac)-AMC as substrate incubated for 90 mins and measured after 20 mins by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 294.78, ALogP 2.61, HBA 3, HBD 2, PSA 52.57, QED 0.51