lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: FYAXJKADJJRRRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 834.1, ALogP 8.14, HBA 7, HBD 2, PSA 106.69, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HZQNRUFUQKWDDH-RRRCILPDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1680.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: CVLJFUWZRFVKET-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 458.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 608.71, ALogP 3.49, HBA 8, HBD 3, PSA 146.38, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1OC
InChIKey: WTBFCHVNPWFJEA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 329.31, ALogP 2.36, HBA 6, HBD 1, PSA 90.9, QED 0.77
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cncc(F)c1
InChIKey: QLWGSXWLXIBFPF-JTQLQIEISA-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 392.37, ALogP 3.12, HBA 8, HBD 2, PSA 118.33, QED 0.55
Compound (SMILES): N#Cc1ccc(CCNC2CCc3c(c(C(=O)N4CCCCC4)nn3-c3ccccc3)C2)cc1
InChIKey: ROLXOEHRUAXQAP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 453.59, ALogP 4.06, HBA 5, HBD 1, PSA 73.95, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cnc(-c3c[nH]c4ncccc34)s2)c1
InChIKey: CPKDLTHRSGOKHW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 427.51, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIKey: ZQDOELMUWDIGTJ-ZBCMEMONSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 528.7, ALogP 0.92, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1cccc(C)n1
InChIKey: ZCLDHRSUDWODEG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-V1 cells assessed as accumulation of substrate calcein-AM stain measured after 10 mins by fluorometric microplate reader assay
Measurement: IC50 > 9972 nM (pChEMBL 5.000999927520752)
Descriptors: MW 630.75, ALogP 6.1, HBA 9, HBD 1, PSA 111.47, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(N/N=C/c3cccc(O)c3)n2)cc1
InChIKey: BJNKRYAVNXGRPH-VCHYOVAHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.46, ALogP 3.37, HBA 7, HBD 2, PSA 91.65, QED 0.53
Compound (SMILES): C#CCNC1CCc2c(OCCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: PGKATOLEFVWLSG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 581.2, ALogP 6.92, HBA 5, HBD 1, PSA 32.67, QED 0.15
Compound (SMILES): O=c1ccc2cc(O)c(O)c(CN3CCC(O)CC3)c2o1
InChIKey: RBHMNRCWVSQPHJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 21790 nM (pChEMBL 4.659999847412109)
Descriptors: MW 291.3, ALogP 1.16, HBA 6, HBD 3, PSA 94.14, QED 0.57
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: LCQOTABBXMKKBW-UIOOFZCWSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.64, ALogP 2.18, HBA 5, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1
InChIKey: OSCZMQVOFLXICP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.44, ALogP 2.25, HBA 7, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCCC(=O)O)c1ccccc1Cl
InChIKey: ZIDVHLLOHYVUEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 565.9, ALogP 7.39, HBA 3, HBD 2, PSA 79.29, QED 0.22
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)N1CCCCC1
InChIKey: NGXWBMAMCHPHGC-SQDBDZGRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.76, ALogP 8.28, HBA 3, HBD 1, PSA 49.77, QED 0.26
Compound (SMILES): COc1cc(OCc2ccnc(NC(C)=O)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIKey: RDBUGEQMUYFTQS-IAGOWNOFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 442.54, ALogP 3.95, HBA 8, HBD 3, PSA 105.6, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: DIVQRWBCIWJRPQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.29, ALogP 5.48, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)C[C@H]2C1
InChIKey: MPRAUVNICBSVLO-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 488.98, ALogP 5.87, HBA 5, HBD 1, PSA 70.84, QED 0.38
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)Nc4ccncc4)CC3)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F
InChIKey: QWYZLCULSMFWLC-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 596.01, ALogP 5.6, HBA 7, HBD 1, PSA 109.78, QED 0.31
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZVRYYXRBNIWGJ-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.53, ALogP 9.34, HBA 2, HBD 1, PSA 41.57, QED 0.27
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)cc2cn1
InChIKey: JJHWWHYJAOGNHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.51, ALogP 5.15, HBA 4, HBD 2, PSA 73.49, QED 0.43
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: LGZJVCBTCCGZTI-HWLDZIHSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 565.99, ALogP 2.83, HBA 10, HBD 2, PSA 122.83, QED 0.34
Compound (SMILES): COc1cccn2c(=O)n(-c3cccc(-c4ccc(C(N)=O)c5[nH]c6cc(C(C)(C)O)ccc6c45)c3C)c(=O)cc12
InChIKey: YSLQGJFYBNLPDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in goat anti human IgM/human IL4-stimulated CD69 cell surface expression on peripheral B cells incubated for 18 hrs by FACS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.6, ALogP 4.4, HBA 7, HBD 3, PSA 131.82, QED 0.29
Compound (SMILES): Cc1ccnc(Nc2cc(N3CCNCC3)nc3ccnn23)c1
InChIKey: GSWAYVGPMCHSSU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.38, ALogP 1.59, HBA 7, HBD 2, PSA 70.38, QED 0.77
Compound (SMILES): Nc1cc(Cc2ccc3ccccc3c2)c2nn[nH]c2n1
InChIKey: VLCJWTGGMJFGGC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye based assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 275.31, ALogP 2.68, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccs1
InChIKey: FRVZZHQYKGFUEH-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 573.73, ALogP 4.47, HBA 11, HBD 2, PSA 113.33, QED 0.32
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(Cl)cnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QUQGITMYEDZLHS-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.76, ALogP 2.32, HBA 7, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc1OC
InChIKey: ZAFKDTQHXWRSKP-TZMCWYRMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.44, ALogP 3.34, HBA 7, HBD 0, PSA 81.85, QED 0.62
Compound (SMILES): CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
InChIKey: QORMDDFDAKOUCF-NYYWCZLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins fin presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.59, ALogP 5.97, HBA 7, HBD 2, PSA 99.93, QED 0.39
Compound (SMILES): COc1ccc(-c2cccc(=O)[nH]2)cc1
InChIKey: CPWZKIADDMJUIF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 384000 nM (pChEMBL 3.4200000762939453)
Descriptors: MW 201.22, ALogP 2.05, HBA 2, HBD 1, PSA 42.09, QED 0.81
Compound (SMILES): COc1cc(CNC(=O)CCCCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
InChIKey: JGUYMIZRMYBDGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 548.13, ALogP 7.28, HBA 5, HBD 3, PSA 83.48, QED 0.17
Compound (SMILES): CCC(/C=C1\OC(=O)NC1=O)(CC)c1ccc(-c2ccc3c(c2)OC(C)(C)CC3)[nH]c1=O
InChIKey: RQLYGYFOVSPQDL-ZHZULCJRSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.51, ALogP 4.35, HBA 5, HBD 2, PSA 97.49, QED 0.68
Compound (SMILES): CC[N+]1=C(/C=C/C2=C3Oc4cc(O)cc(OCCCCCCCC(=O)O)c4C=C3CCC2)C(C)(C)c2ccccc21.[I-]
InChIKey: ZDHUPUSLQWLENE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate incubated for 24 hrs measured after 30 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 556.72, ALogP 8.06, HBA 4, HBD 2, PSA 79, QED 0.2
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(COc2ccc(Cl)c(Cl)c2)n1
InChIKey: MZIWWENHLVYLFI-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.3, ALogP 3.52, HBA 6, HBD 1, PSA 95.32, QED 0.69
Compound (SMILES): Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)c1CC1CC1
InChIKey: RVZJFCNYSSUDCU-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Binding affinity to wild-type human full length CDK9 (M1 to F372 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.89, ALogP 3.16, HBA 6, HBD 2, PSA 81.65, QED 0.86
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: GCQNLNSYCUPOFX-LRTDYKAYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 626.56, ALogP 4.29, HBA 6, HBD 2, PSA 124.45, QED 0.22
Compound (SMILES): CO[C@@H]1[C@H](N)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: LSUPPPFXULBCSG-WQTPIHHPSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.5, ALogP 3.73, HBA 7, HBD 2, PSA 100.51, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIKey: RUOPPILAFNBOIX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 704.62 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.8, ALogP 2.82, HBA 4, HBD 1, PSA 63.63, QED 0.8
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@H](N)Cc4ccccc4)cnn3)cc12
InChIKey: XDHOWXKVMOCCOA-QGZVFWFLSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.43, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: QHIRMUBXJDXTRL-SNAWJCMRSA-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 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 560.71, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.3
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCC[C@H](O)C3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FPKMDSYENNGYGH-YOEHRIQHSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.46, ALogP 2.23, HBA 8, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1
InChIKey: UIEBLUZPSFAFOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001153a NR1D1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.49, ALogP 3.6, HBA 5, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3n2)c1
InChIKey: KPHQDQVOFAGGDK-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 550.65, ALogP 5.56, HBA 8, HBD 4, PSA 123.33, QED 0.18
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Nc3cc(C)ccn3)ccc2c1
InChIKey: QUOGFPPPCZTQAX-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length recombinant human MAPK8 using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): C=CCOC(C)(C)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: VQEOXITYZCCONL-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 512.46, ALogP 6.11, HBA 7, HBD 2, PSA 84.85, QED 0.26
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]ccc3c2)nc1NC1CC1
InChIKey: DPYZQKALUJGSGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 9838 nM (pChEMBL 5.010000228881836)
Descriptors: MW 333.32, ALogP 4.29, HBA 4, HBD 3, PSA 65.63, QED 0.67
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ncc3n2C)c1
InChIKey: PYBODDHYPNEDMF-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 379.46, ALogP 3.89, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCC2CCOCC2)cc1OCc1ccccc1
InChIKey: PHQDTOAZCKMRCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.49, ALogP 3.77, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): C[C@H](O)CNC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PFZGVNNSJDKHBA-WWFMAZNKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 599.54, ALogP 5.25, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(C(=O)NC4CCOCC4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VGHDTBHFWDCDDF-INIZCTEOSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 458.56, ALogP 4.2, HBA 4, HBD 2, PSA 87.32, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: AIVKPWOTSBPMEP-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.94, ALogP 6.51, HBA 2, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)c1
InChIKey: HBOFECHJKDFFLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.41, ALogP 2.85, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIKey: GOIVTHBYSQAHEL-DQEYMECFSA-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 = 27230 nM (pChEMBL 4.570000171661377)
Descriptors: MW 581.71, ALogP 2.15, HBA 7, HBD 5, PSA 146.89, QED 0.21
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: GQOXYAWWUOXXBT-QXJHHGFPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 940.23, ALogP 4.64, HBA 13, HBD 5, PSA 206.5, QED 0.09
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: JJXKOCUFQVEZLA-VFCFBJKWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.41, ALogP 4.21, HBA 6, HBD 5, PSA 137.04, QED 0.1
Compound (SMILES): CCCCCCCCc1cn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)nn1.[Na+].[Na+]
InChIKey: WDMHKNRFDOFBQO-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.29, ALogP 1.18, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(F)cn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XERZTQYIKGDCJF-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.32, ALogP 2.41, HBA 6, HBD 1, PSA 77.63, QED 0.67
Compound (SMILES): COc1cccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3Cl)C2)c1
InChIKey: VVCZXYOGYAKIBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 461.91, ALogP 4.63, HBA 6, HBD 0, PSA 77.04, QED 0.43
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: OYQWGTRVHRZBSV-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 410.35, ALogP 2.28, HBA 7, HBD 1, PSA 86.86, QED 0.67
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C#N)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CLSGBDYZGYJFSD-KRWDZBQOSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.53, ALogP 5.83, HBA 3, HBD 1, PSA 72.78, QED 0.44
Compound (SMILES): CN1CC[C@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: PSPGYOROKVJHTA-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.95, ALogP 3.67, HBA 6, HBD 3, PSA 91.29, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@H](C)c2ccccc2)c1=O
InChIKey: OCBAXQWQOJRMEL-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.47, ALogP 3.61, HBA 5, HBD 2, PSA 76.02, QED 0.68
Compound (SMILES): CNC(=O)c1ccc2c(c1)c(-c1nc3c(-n4cc(CN(C)C)cn4)ccnc3[nH]1)cn2C
InChIKey: LTVGCRDGTQYHRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 428.5, ALogP 2.72, HBA 7, HBD 2, PSA 96.66, QED 0.45
Compound (SMILES): NC1(c2ccccc2)CC1(F)c1ccccc1
InChIKey: OGVYLPHSSJTUKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 227.28, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1CCCC(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)C1)C(N)=O
InChIKey: RQWFURHOXSOIBT-QQEKUJKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 782.02, ALogP 3.44, HBA 10, HBD 5, PSA 219.63, QED 0.17
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OCC1=O
InChIKey: CVVYSURPMNUFBQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 1.55, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: CQJOLSZKWFRIAR-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.47, ALogP 3.9, HBA 6, HBD 0, PSA 66.12, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: HVEOEVJLUUUHNZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplemented with 15% FBS, Non-essential Amino Acid and Penicillin/Streptamycin. Two days before treatment, cells are seeded onto 96 well plates at 20e5 cells/well.DMSO-resuspended compounds are dispensed to 8 wells as a serial titration from 10 μM to 4.6 nM final and cells are exposed overnight (16-18 h) before harvest. Wells are visualized checked for cell death or change in morphology and supernatants are tested for cytotoxicity by measurement of lactate dehydrogenase release (LDH, CytoToxOne kit, Progema) if necessary. As controls, commercially available DYRK1A inhibitors, Harmine and Indy were shown to have good DYRK1A inhibition in the kinase assay with no CDK1 activity (EC50 18 and 53n M respectively, 6 μM for CDK1) but weak EC50 in the Tau assay: about 10 μM for Harmine and 30 μM for Indy.Cells are lyzed with RIPA buffer complemented with phosphatase and protease inhibitors (Thermo Scientific) then lysates are sonicated and spun down at 12,000 g for 10 min to remove any cellular debris. Lysates are then either directly tested for pSer396 by ELISA (Life Technology, Kit KHB7031) or loaded on NuPage Bis-Tris gels for western blot analysis. Colorimetric detection of ELISA signal is performed by Cytation3 plate reader (Biotek) and the chemoluminecence signal for HRP-linked antibodies used in western blotting is detected using a Carestream Image Station. The same pSer396 antibody is used for detection of pTau in both assays.Blot densitometry for pSer396 and beta-actin are analyzed using ImageJ (NIH) and pSer396/Total Tau ELISA signal was used to plot, draw the curve fitting, and determine each compounds EC50 in Prism (GraphPad).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.52, ALogP 4.57, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3Cl)cc2)o1
InChIKey: WPRJOLMYEVNSEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.88, ALogP 5.34, HBA 6, HBD 0, PSA 59.46, QED 0.39
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1Cl
InChIKey: BMFWCARUVZTJGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain1 by isothermal titration calorimetry
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 495.02, ALogP 5.09, HBA 7, HBD 0, PSA 65.55, QED 0.34
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: WPNANUSCDOZUBH-DOQJBMMISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.89, ALogP 6.45, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3)C2)cc1
InChIKey: BDFTXXQAWRHHEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 411.46, ALogP 4.28, HBA 5, HBD 0, PSA 67.81, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)N12
InChIKey: WOQPQGXRTGWZQF-OIFRRMEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 737.62, ALogP 9.8, HBA 4, HBD 1, PSA 82.97, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(F)cc(OC)c3)ccc12
InChIKey: UNAYSWXKPFPASH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.44, ALogP 4.75, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): CCCN(CCCN1CCN(c2ccccn2)CC1)C(=O)c1ccccc1
InChIKey: TYKZFVYOFIERGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5H1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 366.51, ALogP 3.15, HBA 4, HBD 0, PSA 39.68, QED 0.72
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIKey: XFDBWZWHJOLNAF-DMZKTXOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.5, ALogP 4.59, HBA 5, HBD 2, PSA 60.08, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: CIKOUXVUWTYVSE-RDNHWZOISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 499.64, ALogP 0.85, HBA 11, HBD 5, PSA 143.37, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C)CC2
InChIKey: FKFTVEPJIOFORF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.04, ALogP 4.8, HBA 8, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): C#CCCCCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ZQOOZBCGGHKMAZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.42, ALogP 2.59, HBA 8, HBD 2, PSA 115.17, QED 0.37
Compound (SMILES): C[C@H](CN1CCC[C@H](OC(F)F)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YOGWQNKZBZCDFV-RISCZKNCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.39, ALogP 3.58, HBA 6, HBD 1, PSA 80.49, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC)cc1
InChIKey: KHTJQUVYQMBZEA-RXJZEZJSSA-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 396.53, ALogP 4.21, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)ccnc5[nH]4)c3n2)c1)C1CCC1
InChIKey: HYVQNADGKXDNNH-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.01, ALogP 6.08, HBA 7, HBD 3, PSA 125.13, QED 0.25
Compound (SMILES): Cc1cccc(F)c1-c1cc2c(cnn2-c2ccc(N3CCN(C)CC3)cc2)cc1C#N
InChIKey: YCDUCYZVJNKJTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.51, ALogP 4.76, HBA 5, HBD 0, PSA 48.09, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C(C)CN)c1
InChIKey: DPBUKMAQMPVPOA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.55, ALogP 3.55, HBA 7, HBD 2, PSA 97.27, QED 0.47
Compound (SMILES): Oc1ccc(CNc2ccc(O)c(O)c2)cc1O
InChIKey: BOLQVOXQHFRJPR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Mixed type inhibition of recombinant bovine liver ARGI using L-arginine as substrate incubated for 60 mins by Dixon plot analysis
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 247.25, ALogP 2.12, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): Cc1cccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)c1
InChIKey: RLECFWKZCDJCDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.43, ALogP 5.55, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)OC2
InChIKey: TYHBRTURECWDPC-UUILKARUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 497.9, ALogP 5.96, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: BRUMDLGOMXXMLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 420.56, ALogP 4.1, HBA 7, HBD 2, PSA 79.1, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
InChIKey: KGJQOJHIJPVGFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins fin presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.51, ALogP 4.8, HBA 7, HBD 2, PSA 99.93, QED 0.54
Compound (SMILES): COc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2N2[C@@H](C)COC[C@@H]2C)cc1Cl
InChIKey: JDAYYWUORPZJTM-QWRGUYRKSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.33, ALogP 3.7, HBA 8, HBD 2, PSA 105.91, QED 0.6