lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)CC(C)(C)C1
InChIKey: BNDKYSNTSARMHN-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.57, ALogP 4.58, HBA 6, HBD 2, PSA 90.98, QED 0.54
Compound (SMILES): N#Cc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: IACNOHMVCYOORU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 485.5, ALogP 0.47, HBA 7, HBD 2, PSA 159.12, QED 0.47
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NCc1cccs1
InChIKey: WELWVDXGWKTSSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.43, ALogP 3.21, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1cccc2nnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)c12
InChIKey: LHFAZQQRCGGNJS-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.36, ALogP 2.58, HBA 7, HBD 1, PSA 95.34, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3OCCC4)c(Cl)cn2)C1
InChIKey: IIFJRNNBNQWDLA-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.9, ALogP 3.01, HBA 6, HBD 2, PSA 98.14, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YEMOJJTZJLWRNY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 425.94, ALogP 2.4, HBA 7, HBD 1, PSA 97.19, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: MVOJCCPELUKPBN-CIVCGVONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 4055 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1122.3
Compound (SMILES): C=C(C#N)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: MPSPIMPYAKRBLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 01 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.37, ALogP 5.45, HBA 8, HBD 2, PSA 118.39, QED 0.29
Compound (SMILES): O=C(c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(O)c1)c1cccs1
InChIKey: FOEJCOAANWJVQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.34, ALogP 5.08, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: UBOBTHCDTWTSBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 3.27, HBA 6, HBD 1, PSA 86.14, QED 0.42
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
InChIKey: QRUAXSIQUFUVJC-XGAFWQRZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.62, ALogP 4.85, HBA 6, HBD 3, PSA 100.01, QED 0.49
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NCCOC(F)(F)F)CC3)nc12
InChIKey: SJJDTGLKXUPVFE-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 514.45, ALogP 3.91, HBA 7, HBD 2, PSA 92.79, QED 0.45
Compound (SMILES): O=c1c2cc(Cl)ccc2ncn1Cc1csc(-c2ccccc2)n1
InChIKey: PCSSQANKKHIZRZ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.83, ALogP 4.22, HBA 5, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccccn2)n1
InChIKey: IGKSTLYCEXOOBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 3890.7 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.4, ALogP 2.07, HBA 5, HBD 2, PSA 80.04, QED 0.9
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CC(=O)NC3=O)C4)cc2)CC1
InChIKey: WDVONLZSOJVUBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 489.62, ALogP 2.84, HBA 8, HBD 2, PSA 93.7, QED 0.62
Compound (SMILES): Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(C4CC4)cc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: WYDUHHDUZOWMMQ-KESTWPANSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 474.61, ALogP 4.77, HBA 6, HBD 3, PSA 100.01, QED 0.51
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ncccc12
InChIKey: VAEFZVFYTXWCQB-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): O=C(CCCCCCn1ccc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc21)NO
InChIKey: QQYKARLNLVCETR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 439.52, ALogP 3.1, HBA 8, HBD 3, PSA 112.74, QED 0.27
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
InChIKey: OHHJTGRTQJGKLY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 505.99, ALogP 5.21, HBA 7, HBD 3, PSA 118.96, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)c3ccccc23)no1
InChIKey: LWLBWDRBVUDASR-JTSKRJEESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 539.61, ALogP 2.89, HBA 6, HBD 4, PSA 142.43, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccc(C(C)(C)C)cc2)CC1.Cl
InChIKey: LOTSDROSKAJWQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.63, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCC(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)cc(O)c12
InChIKey: MJYHXFQKEQRPEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 728.97, ALogP 9.39, HBA 7, HBD 1, PSA 75.38, QED 0.1
Compound (SMILES): COc1ncc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N2CCOC[C@@H]2C)cc1Cl
InChIKey: ZVTPIBKKYCMLDF-ZDUSSCGKSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.9, ALogP 4.03, HBA 7, HBD 2, PSA 112.4, QED 0.61
Compound (SMILES): Cc1cn([C@@H](C)[C@@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIKey: HDYFVAJZXGMYBL-BJOHPYRUSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.79, ALogP 2.36, HBA 4, HBD 2, PSA 72.94, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c2nonc12
InChIKey: MZWNHKPYAUARRF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.25, ALogP 3.19, HBA 12, HBD 4, PSA 189.66, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: YLJSFXPUYHOBFS-AQRCPPRCSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 718.9, ALogP -0.35, HBA 10, HBD 10, PSA 281.09, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NMKYKQNZEVJKQC-WJYGCBBBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1055.21
Compound (SMILES): O=C1CCCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc21
InChIKey: HIOBLQHVJVYBER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 362.36, ALogP 4.33, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: RHAOFYGYWYBRSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 637.77, ALogP 4.67, HBA 11, HBD 3, PSA 148.84, QED 0.18
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(CCc2ccccc2)C1=O
InChIKey: BEPIQXLVCZPKMN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.54, ALogP 3.55, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCN(CC)CC.COc1ccccc1OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TXXSGRCCGNNMJW-YZJAJFNUSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 636.73, ALogP 2, HBA 14, HBD 4, PSA 210.24, QED 0.15
Compound (SMILES): CCOC1(c2ncc(-c3cccnc3)s2)CCN(Cc2ccccc2)CC1
InChIKey: HXHMJRNXGGXUSV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.53, ALogP 4.73, HBA 5, HBD 0, PSA 38.25, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(CN3CCCC3)nn2C2CC2)cc1
InChIKey: KAPILGGLKCOQLO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 324.47, ALogP 4.17, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)cc1
InChIKey: CWFHEZJBBZREBT-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 417.51, ALogP 4.48, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Brc1cnc2c3nccnc3nn2c1
InChIKey: DFKGXZFDEFTBLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.06, ALogP 1.43, HBA 5, HBD 0, PSA 55.97, QED 0.61
Compound (SMILES): CCCCNc1nc2cc([N+](=O)[O-])ccc2s1
InChIKey: KGMPZRJHVILPMZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 kinase domain (8 to 322 residues) using myelin basic protein as substrate measured after 120 mins by [gamma-32P]ATP based scintillation counting method
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 251.31, ALogP 3.42, HBA 5, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(OC(F)(F)F)nc4)nn3)cc2)CC1
InChIKey: JSUVAPSDLIBFIC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human whole blood assessed as reduction in LPA level after 1 hr by rapidFire based MS/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.5, ALogP 3.63, HBA 8, HBD 1, PSA 92.71, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCN=[N+]=[N-])cc32)c1C
InChIKey: CYJLLGOOGFYAKL-RGEXLXHISA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 449.56, ALogP 4.05, HBA 4, HBD 3, PSA 125.99, QED 0.22
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1Cl
InChIKey: IUJVWZRIKASHNS-MTCRFPMVSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.98, ALogP 3.67, HBA 6, HBD 2, PSA 90.46, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1
InChIKey: XIRROHSGQGQXTD-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.48, ALogP 2.95, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(N)=O
InChIKey: WGXWUSMHARTGNE-UIOOFZCWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 529.64, ALogP 2.72, HBA 5, HBD 4, PSA 147.62, QED 0.28
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1C(F)(F)F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ZPKPARHMDCJCHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 410.39, ALogP 6.26, HBA 2, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(Cl)c4ncccc4c3)c2c1
InChIKey: RYTRXGFGSSHDBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.88, ALogP 5.36, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C/c1ccccc1[N+](=O)[O-]
InChIKey: RXKCUUNCTLIBGQ-GHXNOFRVSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.7, ALogP 3.74, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): C[C@@H]1CCN(c2cc(C(C)(C)C)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIKey: ANYCXCQWHUHAKF-UKRRQHHQSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 400.48, ALogP 4.38, HBA 6, HBD 0, PSA 59.21, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: DNZAKRDQWRLVHH-NDIYSDBASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 513.67, ALogP 1.24, HBA 11, HBD 5, PSA 143.37, QED 0.24
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIKey: PIJDIDKYGUHLOR-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHY3
Assay: Inhibition of GFP-fused mouse ANO1 channel expressed in HEK293A cells assessed as inhibition of ATP-induced channel current amplitude at membrane potential of +80 mV by patch clamp electrophysiology assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 294.42, ALogP 3.1, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2cc(O)c(C(=O)O)cc2F)cc1
InChIKey: SELLKXQAKJSBIR-QGZVFWFLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 616.54, ALogP 5.04, HBA 5, HBD 2, PSA 115.22, QED 0.21
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: ICBLKSZMVCCKFR-YTCPBCGMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 723.59, ALogP 9.46, HBA 4, HBD 2, PSA 91.76, QED 0.19
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: MCWUVSVAZGHJEY-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U-937 cells derived PDE4D using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 99800 nM (pChEMBL 4)
Descriptors: MW 331.78, ALogP 3.63, HBA 5, HBD 0, PSA 69.6, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: KKHGGXFIVHICQX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 218.26, ALogP 2.33, HBA 3, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): CC(C)C1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FACBEHZPTAXVNE-CWQZNGJJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.45, ALogP 4.83, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(NS(C)(=O)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: BSLKSHPQQRJYDC-CTLOQAHHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 580.15, ALogP 5.43, HBA 6, HBD 2, PSA 94.11, QED 0.39
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(OCCN(C)C)c(F)c3)nc2n(C2CCCC2)c1=O
InChIKey: GBVXPZRKGCHAIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.55, ALogP 4.24, HBA 8, HBD 1, PSA 89.35, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O
InChIKey: MJANBUAPJMXTOX-ASSMQQEDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins in presence of 2 % HSA by HTRF assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 4463.41
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(N5CCC[C@@H](N)C5)c4c3)c2c1.Cl
InChIKey: OWPVQRHXNGZRDY-XFULWGLBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.48, ALogP 3.2, HBA 5, HBD 3, PSA 99.93, QED 0.47
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12
InChIKey: UIHDOYWEDATPEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 730.95, ALogP 7.12, HBA 9, HBD 1, PSA 81.86, QED 0.1
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O2
InChIKey: RTUUWGNYWYQPCL-PVDTTYOVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 562.71, ALogP 1.11, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)ccc1C
InChIKey: KWOOYTIEVXKZNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 560.9 nM (pChEMBL 6.25)
Descriptors: MW 431.5, ALogP 6.02, HBA 5, HBD 2, PSA 79.8, QED 0.33
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: UJQZNEXZUWTPNG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 598.66, ALogP 5.16, HBA 7, HBD 4, PSA 158.41, QED 0.18
Compound (SMILES): CC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: VLRNVSCGMBELQB-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.41, ALogP 4.01, HBA 5, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CC(C)c3n[nH]c(=O)o3)c2c1
InChIKey: GBOOIIBKKNHSDD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 273.29, ALogP 2.2, HBA 4, HBD 2, PSA 83.91, QED 0.76
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(CC3CCCCC3)nc21
InChIKey: RQVVNYVXJNOLSY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.94, ALogP 5.01, HBA 5, HBD 0, PSA 56.89, QED 0.43
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1
InChIKey: YTUINWBJGLGJFD-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.6, ALogP 3.82, HBA 8, HBD 2, PSA 127.74, QED 0.39
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1Cl
InChIKey: CLHZKZYRISNUNI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.94, ALogP 4.83, HBA 9, HBD 1, PSA 106.79, QED 0.28
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(-c3cc(F)cc(F)c3)cn2)cn1
InChIKey: ROOGMAGZWKFKAL-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.43, ALogP 2.83, HBA 8, HBD 3, PSA 107.78, QED 0.56
Compound (SMILES): Cn1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: BOVBITJMPBRCQS-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: REZVZLBPNQLVJX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.52, ALogP 6.32, HBA 4, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC.Cl
InChIKey: KMKKFZCVBRAWNX-GSAMTNRBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000289bCl DRD4
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: HRHHBYMFSQGBEX-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.49, ALogP 3.31, HBA 6, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): CCCCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: MXMAOHXJGJAJBM-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.46, ALogP 3.39, HBA 6, HBD 2, PSA 95.78, QED 0.74
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)COCCOCCNC(=O)C(C1CC1)n1cc(-c2cccc(OC)c2)nn1)C(N)=O
InChIKey: JFHXANBHUGGDAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 781.89, ALogP 0.44, HBA 13, HBD 5, PSA 247.32, QED 0.09
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(C)(C)O)cn2)c1OC
InChIKey: YICKYLBZLUTENS-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.54, ALogP 3.23, HBA 8, HBD 4, PSA 138.36, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3ccccc3)c3ccccc3[nH]c2=O)cc1
InChIKey: KMRZDPSVUHODBV-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 baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 146.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.41, ALogP 3.89, HBA 4, HBD 3, PSA 91.42, QED 0.36
Compound (SMILES): CC(C)C(CC1NC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: XWSUCTUAXJUZLT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 407.45, ALogP 3.67, HBA 3, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): c1ccc(CCn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: RNWDPZQOSZEAIC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 5.49, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): Cc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1
InChIKey: DZWRLBNTLUTMTM-LFIBNONCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.55, ALogP 7.58, HBA 4, HBD 1, PSA 37.81, QED 0.32
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3n2)c1
InChIKey: INGYULKXTYDSAQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.43, ALogP 3.62, HBA 5, HBD 2, PSA 86.38, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: AQMYHUHZQYKIDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 311.38, ALogP 2.96, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: ZWXJOCCCFUPNBD-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 398.4, ALogP 3.61, HBA 6, HBD 1, PSA 115.61, QED 0.39
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: SFURQBPBEMKOCL-JEUSNYKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 911.04, ALogP 0.43, HBA 13, HBD 9, PSA 330.97, QED 0.03
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC3CC3)c2[nH]c1=O
InChIKey: VHNYUZDSCQQUEB-HUUCEWRRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.44, ALogP 1.15, HBA 5, HBD 4, PSA 98.91, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cc(=O)oc3cc(OC)ccc23)cc1
InChIKey: WUDLWRQUJXERNV-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 241.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 622.74, ALogP 3.79, HBA 8, HBD 2, PSA 135.38, QED 0.2
Compound (SMILES): Cc1ccc(-c2cnc(C[C@H]3CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIKey: NYZDKAOVNFYTJM-GOSISDBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me1 substrate by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.46, ALogP 4.14, HBA 4, HBD 1, PSA 61.6, QED 0.76
Compound (SMILES): FC(F)n1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: PGVLOHBGJFPPRB-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.44, ALogP 5.07, HBA 6, HBD 3, PSA 83.45, QED 0.35
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: FJUJUPIVCGBPFW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 60 mins in presence of [3H]-(+)-pentazocine by radioactivity method
Measurement: Ki > 854 nM (pChEMBL 6.068999767303467)
Descriptors: MW 317.38, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4cccc(O)c4)cc23)c1F
InChIKey: OOZPHPMHPAZKHQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.47, ALogP 3.99, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCO[C@H](c2ccnc3ncnn23)C1
InChIKey: WPSLCOONQPYISI-AWEZNQCLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 369.45, ALogP 2.28, HBA 7, HBD 0, PSA 72.62, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: ADHABGMDGASWTO-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins under thiol free condition by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(-c4ccc(C(F)(F)F)nc4)cc3)CC2)cc1
InChIKey: VPZPSTHUSDFUKN-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.64, ALogP 5.68, HBA 5, HBD 3, PSA 77.49, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: HAIXNLOEHLYSBV-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): Fc1ccccc1Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: WTOUTWLHQLMREW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation at Tyr 1234/Tyr1235 residues in human NCI-H1993 cells incubated for 4 hrs by HTRF assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 375.45, ALogP 4.08, HBA 4, HBD 2, PSA 58.53, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(SCCc3ccccc3)nc3[nH]ncc23)c1
InChIKey: QFHWHCSMNRMYLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.44, ALogP 4.34, HBA 7, HBD 2, PSA 109.63, QED 0.21
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: GHSQSUDIFXYFKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 423.42, ALogP 2.32, HBA 8, HBD 2, PSA 109.92, QED 0.67