lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccc(Cl)cc1Cl)C(CCN)C(=O)NCc1ccccc1
InChIKey: MQYNXCWNQOZLMM-KPKJPENVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 496.48, ALogP 6.03, HBA 3, HBD 2, PSA 58.36, QED 0.34
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(C)c2)o1
InChIKey: FERMUWWIMSGONW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 556.63, ALogP 4.39, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N(Cc2ccccc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: ADISGBQVYFRLKB-ONTIZHBOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8954 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.64, ALogP 2.59, HBA 5, HBD 3, PSA 121.6, QED 0.37
Compound (SMILES): Cc1c2cc(cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: PWRMINAVABZMME-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 625.05, ALogP 6.83, HBA 6, HBD 3, PSA 109.65, QED 0.21
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CN(C(=O)N2CC[N+](CCCc3ccccc3)(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc2)o1.[I-]
InChIKey: DORTYBFHUKGVCO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Competitive inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by Dixon plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 746.71, ALogP 8.93, HBA 3, HBD 1, PSA 65.79, QED 0.12
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZFZKPWFNIIBZJD-XNIJJKJLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of cell surface anchored CD73 (unknown origin) expressed in human SK-MEL-28 cells incubated for 30 mins by malachite green assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.86, ALogP -0.15, HBA 11, HBD 5, PSA 203.14, QED 0.21
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCCC3)C1
InChIKey: BUXIIMOXKODZTE-FYZYNONXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 20721 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.59, ALogP 4.24, HBA 6, HBD 2, PSA 97.03, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CCN(c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: LKDHHNQNIRYCTL-GFCCVEGCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5077 nM (pChEMBL 5.289999961853027)
Descriptors: MW 391.45, ALogP 1.14, HBA 6, HBD 3, PSA 126.65, QED 0.7
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: QGNJMTPKSKWTBQ-LBPRGKRZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 545.36, ALogP 3.85, HBA 8, HBD 2, PSA 134.13, QED 0.36
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc5c(c4)B(O)OC5)nn3)cc2o1
InChIKey: WHCLZRQHEBAUHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase IV assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3183 nM (pChEMBL 5.5)
Descriptors: MW 375.15
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2cc(C#N)ccc21
InChIKey: XFGAEPAEOOTMIR-UHFFFAOYSA-N
Target: Diacylglycerol kinase iota (SINGLE PROTEIN), Homo sapiens
UniProt: O75912
Assay: Inhibition of human DGK iota using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo kinase assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 515.52, ALogP 4.51, HBA 7, HBD 0, PSA 95.41, QED 0.29
Compound (SMILES): Cc1[nH]nc(-c2ccccc2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIKey: GDLATBYQGNYBQC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.5, ALogP 5.06, HBA 3, HBD 1, PSA 41.15, QED 0.7
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: FEZCHKAGMYXVNX-QVYJARAXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.45, ALogP 2.26, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(O)n12
InChIKey: LDFJZWIJMDJOBU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 205.24, ALogP 1.96, HBA 5, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): CCCCOc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFCOFTLHQOGHBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 556.67, ALogP 3.24, HBA 7, HBD 3, PSA 161.89, QED 0.32
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCC(NC(=O)c3nc(-n4cncn4)c4ccccc4n3)CC2)cc1
InChIKey: KSJLMFWBUAALRS-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to PD-L1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.51, ALogP 2.45, HBA 8, HBD 1, PSA 122.97, QED 0.45
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: KDJWESNUVQMZGH-DEOSSOPVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Binding affinity to N-terminal his6-tagged 53BP1 tandem tudor domain (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 526.64, ALogP 3.09, HBA 6, HBD 2, PSA 111.87, QED 0.51
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-DVTVXSLWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HNOMNRPFYKBKSE-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3436.96
Compound (SMILES): Cc1cc(COc2ccc(C)c3c2CCC3)ccc1CC(=O)O
InChIKey: SUCQUJDMMPJBQZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NHXJYIFPYTZJPY-AWQFTUOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of LOX (unknown origin) using arachidonic/linoleic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by absorbance based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.42, ALogP 0.77, HBA 9, HBD 3, PSA 188.6, QED 0.29
Compound (SMILES): CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
InChIKey: OTBZFLSTHDGZLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) phosphorylation
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 540.65, ALogP 2.48, HBA 11, HBD 3, PSA 155.23, QED 0.37
Compound (SMILES): Cc1nc(N[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)ccc1-c1nc(C(F)(F)F)n(C)n1
InChIKey: FOWFRNKFAURWIW-INIZCTEOSA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 462.45, ALogP 3.6, HBA 6, HBD 1, PSA 75.94, QED 0.59
Compound (SMILES): CO[C@@]1(c2cc(O[C@@H](C)CCO)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: IVKUQMHEUSBQNA-OWJWWREXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as reduction in erythropoietin induced STAT5 phosphorylation preincubated for 30 mins followed by erythropoietin stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.53, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.54
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QMOSOCDINGBZRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 3637.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.43, ALogP 3.65, HBA 4, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): Cn1cc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2n1
InChIKey: XQDXPWKTWIPXKE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.47, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: BRAZSCGXXCFTNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of 17beta-HSD10 (unknown origin) expressed in HEK293 cells using (-)-CHANA probe as substrate assessed as decrease in fluorescence intensity of CHANK production preincubated for 20 hrs followed by probe addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.88, ALogP 3.67, HBA 6, HBD 4, PSA 120.42, QED 0.49
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3ccc(F)cc32)cc1
InChIKey: WRSZUFDFPAVOIV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 329.29, ALogP 1, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp G1114A mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 5.6 +/- 1.1 nM)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Br)c(Cl)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: LPDPCWLFIWNLLO-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Competitive inhibition of 5-FAM labelled diABZI binding to recombinant 6-his tagged mouse STING C-terminal domain (144 to 378 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 446.65, ALogP 3.51, HBA 6, HBD 2, PSA 120.9, QED 0.63
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: WKPOTXYGXPWOOG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from Sprague-Dawley rat H1 receptor assessed as inhibition constant measured after 30 mins by competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 575.71, ALogP 4.2, HBA 7, HBD 0, PSA 86.71, QED 0.29
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(Cl)cc4)n3)nc2)o1
InChIKey: ZZOMYJFITHDCJY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.75, ALogP 3.42, HBA 8, HBD 0, PSA 95.41, QED 0.52
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1Cl.Cl
InChIKey: SCVQOJHXEPKHLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Binding affinity to recombinant Anopheles gambiae AchE1 assessed as inhibition constant using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIKey: HETNKTFSCIEHQT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.33, ALogP 1.75, HBA 9, HBD 1, PSA 116.94, QED 0.59
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cn(C)c3cnc(NC(C)=O)cc23)n1
InChIKey: UHJPSFDAARAJFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6 induced STAT3 phosphorylation at Tyr705 residue preincubated for 30 mins followed by IL-6 stimulation and measured after 30 mins by AlphaScreen assay
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 358.42, ALogP 2.39, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): CC(C)c1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: KLPVPWBMPRIPEC-OXEJHQDISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 25.87 nM (pChEMBL 7.590000152587891)
Descriptors: MW 527.67, ALogP 4.36, HBA 5, HBD 4, PSA 97.82, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2Cl)cccc1-c1ccccc1
InChIKey: YCHPIMKSTJPEFJ-PXMSFUJDSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Binding affinity to mouse PD-L1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 217.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 849.5, ALogP 7.66, HBA 8, HBD 4, PSA 144.82, QED 0.06
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccc(C(=O)N4CCN(C)C(=O)C4)cc3NC2=O)CCO1
InChIKey: NVDUQWAKJWIVCS-WKRVVKTRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [128I]CCK-8 from human CCKA receptor expressed in CHO cell membrane incubated for 60 mins by scintillation counter method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 608.7, ALogP 2.37, HBA 7, HBD 2, PSA 123.65, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)/C=C/C(=O)c3ccccc3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: SVOBFVUBHRQGSD-BUHFOSPRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 755.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 480.57, ALogP 5.03, HBA 7, HBD 2, PSA 101.8, QED 0.26
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)c(O)c2)n1
InChIKey: LRJXHGILPIXDQG-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Binding affinity to N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells assessed as dissociation constant in the presence of SAM by isothermal titration calorimetry
Measurement: Kd = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 405.5, ALogP 3.71, HBA 6, HBD 2, PSA 74.69, QED 0.81
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(C4CC4)C3)n2)sn1
InChIKey: FJLUYTVEVSZLJP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 301.42, ALogP 3.14, HBA 6, HBD 1, PSA 53.94, QED 0.94
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(=O)(=O)C2CC2)cc1
InChIKey: ACSLUKLYVOXJIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 552.55, ALogP 5.1, HBA 5, HBD 2, PSA 105.33, QED 0.28
Compound (SMILES): O=C(NCCF)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZXEPKQJRLMUNPH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.51, ALogP 2.91, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[n-]c(=O)c4ccccc43)ccc2F)CC1=O.[Na+]
InChIKey: HBKQJEOJZXXHOE-UHFFFAOYSA-M
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal GST-tagged PARP1 (2 to 1014(end) residues) expressed in Sf9 cells
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): NC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1Cl
InChIKey: DMOUHLFECGLYQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.79, ALogP 3.72, HBA 5, HBD 3, PSA 92.93, QED 0.66
Compound (SMILES): COc1cc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c(I)c(OC)c1
InChIKey: UKUSAVVKIPUKGW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.3, ALogP 2.38, HBA 4, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): CC1(C)OB(C(CC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c2cccc(Cl)c2)OC1(C)C
InChIKey: LDXMZOMDZGUUTO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 530.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)cc1
InChIKey: LAKUGUCGXZVQEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): Fc1ccc2c(C3=CCCNC3)n[nH]c2c1
InChIKey: MCDJXGIMPBFVQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 217.25, ALogP 2.08, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): C/C=C/Cc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: BLYWHFTVWVWKCE-QJRLLOQJSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 349.43, ALogP 4.14, HBA 2, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity at human muscarinic M5 receptor assessed as inhibition constant
Measurement: Ki = 6621 nM (pChEMBL 5.179999828338623)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KBEPQKOWCMPZJA-AREMUKBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55490 from CB2 receptor (unknown origin) expressed in CHO-K1 cells by radioligand displacement analysis
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 573.08, ALogP 4.49, HBA 4, HBD 2, PSA 129.58, QED 0.27
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1
InChIKey: PDXPGFKIBOLVGG-HXGJMTJLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPI-biotin from cIAP2 BIR3 domain (unknown origin) preincubated for 6 hrs followed by AVPI-biotin addition for 2 hrs by DELFIA
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 470.61, ALogP 2.16, HBA 5, HBD 4, PSA 110.77, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc4ccc(=O)oc4c3)cc2)cc1
InChIKey: FDOUPFFXEZTOHZ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 524.6, ALogP 3.17, HBA 8, HBD 3, PSA 127.1, QED 0.19
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnnc3-c3ccccn3)cc2)o1
InChIKey: LNUMBBAWWDNRFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.31, ALogP 2.77, HBA 8, HBD 0, PSA 95.41, QED 0.54
Compound (SMILES): CC1=NNC(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FBWCDZDPENGCFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 281.3, ALogP -0.39, HBA 6, HBD 3, PSA 126.01, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(C#N)CC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: GMYBDMULNZTVIP-LLVKDONJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.45, ALogP 2.86, HBA 7, HBD 1, PSA 90.72, QED 0.77
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: NFWMGIZEIWCMQL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.54, ALogP 3.33, HBA 6, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): CCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: TXXAHZQJZKGCET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 464.61, ALogP 5.26, HBA 5, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): Cc1noc(C)c1COc1cc(Cl)ccc1C(=O)NCCc1ccccc1
InChIKey: VXXJUIPKLURQMX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 201.03 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.86, ALogP 4.5, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C)c(F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: XPVAPOBXNPDLHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 580.06, ALogP 7.04, HBA 7, HBD 2, PSA 97.84, QED 0.19
Compound (SMILES): C[C@H]1CN(C(=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: TZJCAGSJIMIXFS-HJYWNDIWSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of CRBN in HEK293 cells using NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 892.97, ALogP 3.42, HBA 14, HBD 3, PSA 212.38, QED 0.19
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(=O)O
InChIKey: ZNUFCVFEZWEKRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate in presence of 2.5 nM enzyme incubated for 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 398.5, ALogP 5.81, HBA 3, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2nccs2)cc1
InChIKey: KJJHAYNANYPNEE-ABYGYWHVSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 775.84, ALogP 5.9, HBA 8, HBD 3, PSA 160.45, QED 0.16
Compound (SMILES): COc1cccnc1N1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: BSQJXUKPWMUTBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 368.51, ALogP 3.45, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): NC(=O)c1nc(-c2cccc3[nH]ncc23)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1
InChIKey: RVZJHKWBLHBCRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki >= 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.3, ALogP 3.31, HBA 6, HBD 3, PSA 135.34, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: KHYVMZMSUZJVMR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 1.32, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@@H]1C(=O)Oc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: HECOJMYJBUNGJH-XHPANXIASA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 552.58, ALogP 5.9, HBA 7, HBD 1, PSA 100.52, QED 0.21
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC
InChIKey: HRKJFKJZUNJKNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 405.46, ALogP 3.19, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: LPZBOHUHUQVYMM-NHCUHLMSSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 474.6, ALogP 5.41, HBA 4, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc(C(F)(F)F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: SXULHRZVOJNSLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 168.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 552.56, ALogP 3.08, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2)n(-c2cccc(C(=O)NCCCCn3nccn3)c2)n1
InChIKey: URMOEUMTLANRDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 1, PSA 99.75, QED 0.38
Compound (SMILES): Cc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: RKWPOXKBYLPBIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1
InChIKey: JWCZRBZHJMNWJP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 360.76, ALogP 4.05, HBA 4, HBD 0, PSA 48.03, QED 0.83
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[I-]
InChIKey: MUXZIDVTRILCTQ-USRGLUTNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 356.49, ALogP 4.52, HBA 3, HBD 2, PSA 49.69, QED 0.51
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: MKHLHLAXBRMALM-DJNXLDHESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 540.46, ALogP 3.65, HBA 7, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCN(C)CC5)CC4)cc3OC)c12
InChIKey: USHOEMKGQVRKSK-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.74, ALogP 3.1, HBA 11, HBD 3, PSA 130.48, QED 0.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCN)C(N)=O
InChIKey: BWHJRWURSRZJHZ-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: LHDKPFSHXFFALR-HDICACEKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CO)cc4ccccc43)CC2)CC1
InChIKey: MNCLQFXBMWGDDJ-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 73.15 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.54, ALogP 4.99, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc5occc5c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: MZZIULFUXGVMGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 588.06, ALogP 7.34, HBA 8, HBD 2, PSA 110.98, QED 0.16
Compound (SMILES): CC(C)(C)CNc1ncc(Br)c(Nc2ccccc2C(N)=O)n1
InChIKey: HSEASLMARZYTKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK3 expressed in baculovirus infected Sf9 cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.27, ALogP 3.54, HBA 5, HBD 3, PSA 92.93, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(F)c4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: DKSHULYLMFGNSX-OAQYLSRUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.47, ALogP 4.36, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)CCCc2ccc(I)s2)cc1
InChIKey: ZJWTYOUTSMECSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.3, ALogP 4, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: BTBGJDYOVWSUBK-FZWOKBRSSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 2192.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccccc3)cc2)cc1
InChIKey: FWWZNWCRXJQHCP-HKBQPEDESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 534.66, ALogP 5.38, HBA 5, HBD 3, PSA 96.69, QED 0.24
Compound (SMILES): O=S(=O)(Oc1cccc(Br)c1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: LRSDMBBJSMFOLC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 267.25 nM (pChEMBL 6.570000171661377)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): CC(O)CC(C(=O)NCc1ccc(F)cc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: UNFOZDODHPSRBK-MDWZMJQESA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 460.59, ALogP 5.28, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): C#CC(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CO)c12
InChIKey: OLEOCPIYXWADHD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of His-tagged TEAD3 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.32, ALogP 2.06, HBA 6, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN5CCCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: NEAISYLKENOCHT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.72, ALogP 3.65, HBA 8, HBD 1, PSA 84.11, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2OC)[C@H]1NC(C)=O
InChIKey: ZOXMQVJQMDEBJT-SKBVVQJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 470.61, ALogP 4.21, HBA 5, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): CCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: CVMPFWYPLJIEOS-VIFPVBQESA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.42, ALogP 2.74, HBA 5, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cn(C)cn1)c1nnc(C)n1-2
InChIKey: WQOHYQKCKHFIMI-IBGZPJMESA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.02, ALogP 4.24, HBA 8, HBD 1, PSA 89.99, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: KHFCLOWVNXOOHV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 3.31, HBA 3, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): C[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: LBQSIZYFXKPLDU-ZETCQYMHSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 1.96, HBA 5, HBD 2, PSA 71.09, QED 0.9