lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: UWJOSEPMHBTROQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.53, ALogP 0.5, HBA 7, HBD 2, PSA 114.2, QED 0.64
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C5CC5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: NHLRQGPSAURBBL-OAQYLSRUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 498.54, ALogP 4.7, HBA 10, HBD 3, PSA 135.29, QED 0.29
Compound (SMILES): N#Cc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl
InChIKey: GBVQKTBBELXOAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 606.01, ALogP 5.3, HBA 10, HBD 2, PSA 155.54, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4ccccn4)CC3)cc1)C2.[Cl-]
InChIKey: FKTCTFMCEAUUJQ-BVXBIMGVSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.59, ALogP 4.39, HBA 5, HBD 0, PSA 51.66, QED 0.4
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc4c(c3)OCO4)ccn2)ccn1
InChIKey: VGZJHPJPSRIDQI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 471.52, ALogP 5.17, HBA 9, HBD 2, PSA 103.55, QED 0.38
Compound (SMILES): Cc1cncc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)c1
InChIKey: MFIXITNFFHIALQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.51, ALogP 3.49, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): Cc1cccc(CNC2CCN(Cc3ccccc3)C2)c1
InChIKey: NZIRKSXWIPMIEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 280.42, ALogP 3.36, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: MFWBVBRRAIRXKN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.48, ALogP 4.63, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: SVMKVGLWWWVHNE-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 417.47, ALogP 5.02, HBA 6, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): C[C@@H](COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2)N1CCOCC1
InChIKey: XCMDNHLXXTUSBJ-FQEVSTJZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.65, ALogP 4.3, HBA 8, HBD 0, PSA 64.38, QED 0.37
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc(Cl)c1
InChIKey: AVPWRHUUQUMMJK-MRXNPFEDSA-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 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 419.93, ALogP 3.47, HBA 5, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccccc3)cc2o1
InChIKey: UJWNWEBEASXEHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.54, ALogP 4.69, HBA 5, HBD 0, PSA 45.92, QED 0.39
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN(C)C(C)=O)c(C=O)nc32)ncc1C#N
InChIKey: LKLLFMPSJSCSDN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.5, ALogP 2.15, HBA 8, HBD 1, PSA 137.75, QED 0.46
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3O)[nH]c3ccc(Cl)cc23)c1
InChIKey: GHPUYKXSUPCAAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51 reverse transcriptase K103N mutant assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.96, ALogP 4.91, HBA 4, HBD 3, PSA 99.26, QED 0.39
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)on5)cc4)ncnc3[nH]2)cn1
InChIKey: WHWUFZRPFZJRIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human N-terminal GST-HIS6 fused RET V804M mutant (658 to 1114 residues) expressed in Sf9 insect cells using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 63.47 nM (pChEMBL 7.199999809265137)
Descriptors: MW 470.54, ALogP 4.57, HBA 8, HBD 3, PSA 126.55, QED 0.33
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(C4CCNC4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: KJEBOLHRGBOYJN-MYJWUSKBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.53, ALogP 4.37, HBA 3, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): Fc1cc(-c2c[nH]c3ncccc23)cc2c(-c3cccnc3)ccnc12
InChIKey: UZKNEKQQAVXEOR-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 340.36, ALogP 4.98, HBA 3, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2[nH]cc(-c3ccc4ncc(NCC5CCOCC5)cc4c3)c2c1
InChIKey: WTZMAWLFZDCCGZ-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 492.58, ALogP 4.94, HBA 6, HBD 3, PSA 104.82, QED 0.3
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1C[C@@H](O)C(F)(F)C1
InChIKey: GHAFKKQQSFQCDP-SCLBCKFNSA-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 510.47, ALogP 3.26, HBA 6, HBD 4, PSA 106.17, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
InChIKey: DPPRYFMGUUWEMW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.53, ALogP 1.79, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): O=c1cc(CO)oc(C(c2ccccc2)N2Cc3ccccc3C2)c1O
InChIKey: GDZGUYDLSBIFCQ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.39, ALogP 2.94, HBA 5, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): O=C(NC1CCN(C2CCCC2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: UVWJCAKRUUFOTE-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 375.42, ALogP 3.76, HBA 4, HBD 1, PSA 58.37, QED 0.88
Compound (SMILES): CC[C@@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: SUQQDRCRQDKHCI-OLZOCXBDSA-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 389.43, ALogP 4.59, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(C3CCCC3)nc21
InChIKey: MVBSDSAQVLFZKR-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.44, ALogP 3.9, HBA 5, HBD 0, PSA 56.89, QED 0.5
Compound (SMILES): COc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cn1
InChIKey: WBDMHCWCXNGNHI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.41, ALogP 4.05, HBA 7, HBD 1, PSA 95.7, QED 0.5
Compound (SMILES): CC(C)C[C@@H](/C=C/NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)OC(C)(C)C
InChIKey: RXZPIEWMODHERU-MINHATPFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at CCKBR in human NCI-H345 cells assessed as calcium release
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 847.03, ALogP 2.94, HBA 9, HBD 9, PSA 262.94, QED 0.07
Compound (SMILES): FC(F)(F)c1nccc2cc(Nc3n[nH]c4nccnc34)ccc12
InChIKey: VJFBADDGNMFOAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured. Approximately two and a half minutes later, a concentration of mGluR4 orthosteric agonist (e.g. glutamate or L-AP4) eliciting approximately 20% (EC20) of the maximal agonist response was added to the cells, and the response was measured. Two minutes later, a concentration of mGluR4 agonist (e.g. glutamate or L-AP4) eliciting 80% (EC80) of the maximal agonist response was added to the cells, and the response was measured. For rat mGluR4/GIRK experiments, a baseline was established for approximately five seconds, disclosed compounds were added, and either an EC20 or EC80 concentration of agonist was added approximately two and one half minutes later. Potentiation of the agonist response of mGluR4 by the disclosed compounds was observed as an increase in response to the EC20 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound. Similarly, antagonism of the agonist response of mGluR4 by the disclosed compounds was observed as a decrease in response to the EC80 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound.
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 330.27, ALogP 3.66, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: BQWWOBKMDWACGC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 3015 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=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: YJQSLXCSWOBYML-AUGWDWRRSA-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 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1097.29
Compound (SMILES): Clc1cccc(Nc2nn3c(Cc4ccc5ncccc5c4)nnc3s2)c1
InChIKey: PPPVNFOSFGTCRJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.88, ALogP 4.72, HBA 7, HBD 1, PSA 68, QED 0.48
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2OC2CC2)c2cc(C(=O)NCCCCCCC(=O)NO)[nH]c2c1=O
InChIKey: NQGWNAPGXNVYHS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 524.62, ALogP 3.49, HBA 7, HBD 5, PSA 145.68, QED 0.14
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)cncc5[nH]4)c3c2)c1
InChIKey: UFKLOBIPRXZFGK-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.6, ALogP 5.54, HBA 6, HBD 3, PSA 115.48, QED 0.3
Compound (SMILES): c1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)cc1
InChIKey: UVTQCOUVBMODTI-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 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 357.46, ALogP 3.94, HBA 4, HBD 2, PSA 58.53, QED 0.58
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2nsc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: HHXQWMJRWFWJLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 511.53, ALogP 5.77, HBA 6, HBD 1, PSA 79.46, QED 0.37
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCN=C3C
InChIKey: RFGOJFHLZUEUIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 using [1-14C]AA as substrate preincubated for 20 mins followed by substrate addition and measured for 30 sec by thin layer chromatography analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): O=C(OCC(F)(F)F)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: PZTWZDKTWIIJNG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 537.49, ALogP 5.97, HBA 7, HBD 0, PSA 85.11, QED 0.28
Compound (SMILES): N#Cc1ccc(N2CC3CCC(C2)N3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1
InChIKey: IMBTWCWMWYIEGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 467.58, ALogP 2.61, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): CC(C)CC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: VMAFQMRMSWRWIM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 610.71, ALogP 5.56, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(C#N)cn2)C1
InChIKey: WCCDPNHGMPXBNQ-DOTOQJQBSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.52, ALogP 3.03, HBA 6, HBD 2, PSA 112.7, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccnc(N)n2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: ZBOZMNJGIZGSFL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): COC1=C(C)O[C@@H]2C[C@@]1(OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: QNEZMBLJZLTXBD-NGOKVRLYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.51, ALogP 5.26, HBA 6, HBD 1, PSA 66.65, QED 0.39
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)CCCC1
InChIKey: MPVVWUHWRDFHBG-USQLSARZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1421.67
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: TVTNBOZUNDIPJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 411.48, ALogP 4.57, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): Oc1ccc(C[C@H]2CCc3cc(O)ccc32)cc1
InChIKey: XGRXLJYMKZFZBV-GFCCVEGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIKey: PABKOKOIKWQTCC-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin) by HTRF based binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.44, ALogP 2.53, HBA 8, HBD 3, PSA 131.02, QED 0.51
Compound (SMILES): CN(CCSC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: KLAKDTARVQQADM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 498.61, ALogP 6.16, HBA 3, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): COc1cc(-c2c[nH]c3ncccc23)cc2cccnc12
InChIKey: SYCSBDPYAXPTKW-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 >= 100 nM (pChEMBL 7)
Descriptors: MW 275.31, ALogP 3.79, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc([C@@H]2CCNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LUMCHLIFCNVZOU-IRXDYDNUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 373.84, ALogP 3.14, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)N[C@H]3CCN(CCCc4noc5ccccc45)C3)cc2c1
InChIKey: JWFVGFMQWYTGRI-SFHVURJKSA-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 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.61, ALogP 4.34, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2C(C)(C)C)cc1
InChIKey: ZUMQXORWFHRUCB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 2.68, HBA 5, HBD 2, PSA 76.38, QED 0.87
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)c3ccccc23)no1
InChIKey: LLCOSLBQYAHEIH-KKSFZXQISA-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 = 18520 nM (pChEMBL 4.730000019073486)
Descriptors: MW 525.58, ALogP 2.5, HBA 6, HBD 4, PSA 142.43, QED 0.34
Compound (SMILES): CC(C)(C)n1nc2c(c1-c1ccccc1)CCNCC2
InChIKey: BMBDVPYNNCFDNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.39, ALogP 2.99, HBA 3, HBD 1, PSA 29.85, QED 0.86
Compound (SMILES): COc1cc(NC(=O)[C@H](O)c2ccccc2Cl)ccc1-c1cn[nH]c1
InChIKey: LOSQCHDKQMEASF-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.8, ALogP 3.41, HBA 4, HBD 3, PSA 87.24, QED 0.65
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: WPUMZMRMRVULBQ-MCXRAWCPSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Competitive inhibition of human S1PL using varying levels of RBM13 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 405.48, ALogP 5.39, HBA 4, HBD 3, PSA 135.75, QED 0.07
Compound (SMILES): COc1cc(NS(C)(=O)=O)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: WTNLXMJMLHJDKF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.57, ALogP 2.79, HBA 7, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3)c2cc1OC
InChIKey: LZSOTYFDFVIEGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET in human MKN-45 cells assessed as reduction in HGF-mediated autophosphorylation
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 535.54, ALogP 6.23, HBA 8, HBD 2, PSA 111.25, QED 0.25
Compound (SMILES): Fc1ccc(CNc2cc(N3CCNCC3)nc3ccnn23)c(F)c1
InChIKey: HOKHNGDDTLBRMF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.37, ALogP 2.03, HBA 6, HBD 2, PSA 57.49, QED 0.76
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UTSLRMVPWTVVQV-YYSPBGNDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 596.53, ALogP 6.07, HBA 4, HBD 2, PSA 91.22, QED 0.22
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: FVQJXTBUZRFLEB-ZCYQVOJMSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 522.6, ALogP 4.69, HBA 5, HBD 2, PSA 87.47, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)c2)c1
InChIKey: VRAULDQNWSWIBM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.47, ALogP 4.1, HBA 5, HBD 4, PSA 128.87, QED 0.31
Compound (SMILES): Cc1cc2c(-c3cccs3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: HYGLVNKELONMHM-NHCUHLMSSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.65, ALogP 4.14, HBA 6, HBD 3, PSA 90.12, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: VLRIGNDIFPKPGQ-ZCIWVVNKSA-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 606.7, ALogP 2, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): Clc1ccc2c(N3CCCCCC3)cc[n+](Cc3ccc(-c4ccccc4)cc3)c2c1.[Br-]
InChIKey: LMMZBFYEZOOREF-UHFFFAOYSA-M
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Binding affinity to human CKbeta assessed as dissociation constant by spectroflurometry
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 428, ALogP 6.88, HBA 1, HBD 0, PSA 7.12, QED 0.32
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: CLLANNNIIUFCPS-DHIUTWEWSA-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 474.61, ALogP 3.44, HBA 6, HBD 4, PSA 111.8, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)c(C(F)(F)F)c1
InChIKey: PHNLZUPKTLDBOU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.49, ALogP 5.43, HBA 5, HBD 1, PSA 75.8, QED 0.5
Compound (SMILES): CC1(C(=O)N2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)CC1
InChIKey: PWWCWMWEAAPENF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before addition of activated DNA and NAD by fluorescence based assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 326.33, ALogP 1.9, HBA 3, HBD 2, PSA 77.56, QED 0.84
Compound (SMILES): Cc1c(O)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: XHHXDHAYIZAGPD-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.4, ALogP 1.71, HBA 9, HBD 3, PSA 130.15, QED 0.58
Compound (SMILES): COc1cc(-c2nnc(Nc3ncccn3)o2)cc(OC)c1OC
InChIKey: LRPPEZVKFXBNIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.32, ALogP 2.3, HBA 9, HBD 1, PSA 104.42, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)C4CCC(C(=O)NO)CC4)n[nH]c3c2)c1
InChIKey: LMGPDPLGCBZOBU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 408.46, ALogP 3.49, HBA 5, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): CC(C)[C@H](/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: LJHNDLRPPVVCJF-VBNMEBLOSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 406.41, ALogP 4.22, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4CCC[C@@H](N)C4)nc23)c(C(F)F)n1
InChIKey: WUSRXUOQWIIGCP-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 390.4, ALogP 1.58, HBA 8, HBD 2, PSA 106.37, QED 0.7
Compound (SMILES): C[N+]1(Cc2cccc(/N=N/c3cccc(C[N+]4(C)CCCC4)c3)c2)CCCC1.[I-].[I-]
InChIKey: IRMYYWZNMZGXQN-LHPVOXLHSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha4beta2 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.56, ALogP 5.58, HBA 2, HBD 0, PSA 24.72, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: QZOOKXDESAXLGB-BCDXTJNWSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human PBMC assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 4 hrs followed by ionophore stimulation and measured after 2 hrs by EIA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.53, ALogP 4.12, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)CC1
InChIKey: HRIXXYOKKMTERZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.97, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NCC#N
InChIKey: JQWZVHIYHXTNRV-LBPRGKRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.44, ALogP 1.5, HBA 5, HBD 2, PSA 99.81, QED 0.77
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
InChIKey: FJZNNKJZHQFMCK-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 361.35, ALogP 2.38, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): CC1CC(COc2ccc([C@H](CO)NC(=O)[C@@H](C)c3ccccc3)cc2)C1
InChIKey: SKLMADKXPSDVCM-BVSMEHFNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.49, ALogP 4.06, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2F)nc2[nH]ccc12
InChIKey: MYLZMKPYMYDDHN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.44, ALogP 2.63, HBA 6, HBD 2, PSA 86.38, QED 0.69
Compound (SMILES): Cc1cnc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: QJSFYKKAJNUZIG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 633.75, ALogP 5.19, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3n2)c1
InChIKey: XCDYGCYQBDFNAY-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 = 1 nM (pChEMBL 9)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1CCN(C)CC1
InChIKey: VWCOELSGXGLYKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) using Biotin-KKKVSRSGLYRSPSMPENLNRPR peptide as substrate incubated for 30 mins in presence of ATP by dissociation-enhanced lanthanide fluorescent immunoassay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.41, ALogP 1.78, HBA 9, HBD 2, PSA 116.06, QED 0.76
Compound (SMILES): COc1cc(COc2ccc(NCc3ccc(N4CCN(C(C)=O)CC4)cc3)nn2)ccn1
InChIKey: XZHUGSZHWFKIBC-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 448.53, ALogP 2.74, HBA 8, HBD 1, PSA 92.71, QED 0.56
Compound (SMILES): CC(=O)Nc1cc2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccn2n1
InChIKey: HDUFWBNXVBBSSA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(OC)cc34)cc2)cc1
InChIKey: QYMPSBVGDMAOKX-NDEPHWFRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.69, ALogP 5.84, HBA 5, HBD 1, PSA 62.24, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: JUOLLZCIXNWPMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.66, ALogP 3.78, HBA 11, HBD 1, PSA 145.51, QED 0.33
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(C(=O)NC4CCCC4)cnc4[nH]ccc34)CC2)c1
InChIKey: AEZOLJSXWMRHPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.58, ALogP 4.32, HBA 5, HBD 3, PSA 82.28, QED 0.5
Compound (SMILES): O=C1NCCCCNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc1cc(C(F)(F)F)c2
InChIKey: PWBJRUMMYIYWBP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.4, ALogP 4.65, HBA 7, HBD 3, PSA 104.72, QED 0.42
Compound (SMILES): C#CCOC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: AOYCQVPRMOKATB-MMHKTWFYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 561.65, ALogP 5.13, HBA 8, HBD 3, PSA 154.61, QED 0.04
Compound (SMILES): O=C(O)c1cccnc1N1CCC(COc2ccccc2C(F)(F)F)C1
InChIKey: QNLJCTVDZNFMQB-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.34, ALogP 3.7, HBA 4, HBD 1, PSA 62.66, QED 0.87
Compound (SMILES): CN1CCC(N(C)c2c([N+](=O)[O-])cnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: ORBNLRQBHQLUIW-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 416.49, ALogP 4.22, HBA 6, HBD 1, PSA 91.19, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(Nc2cccc3[nH]ncc23)c2cc(C(=O)O)[nH]c2c1
InChIKey: MSZSYGYKXMTWQA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.35, ALogP 3.44, HBA 4, HBD 5, PSA 122.9, QED 0.39
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccncc4n3)C2)cc1
InChIKey: DKNAZEYWKWYKJO-QGZVFWFLSA-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 390.45, ALogP 2.7, HBA 6, HBD 2, PSA 100.11, QED 0.69
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccn1
InChIKey: CJJJMUGTTBYKLR-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): C[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: ARGMEIUNNDIMNN-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@H](O)C1
InChIKey: DAMLEXNQPMDYTM-GJZGRUSLSA-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 474.49, ALogP 3.01, HBA 6, HBD 4, PSA 106.17, QED 0.46