lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCOc1cccc(-c2nnc(-c3ccccc3)s2)c1)NO
InChIKey: NAPITKZRBKREJG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 369.45, ALogP 3.93, HBA 6, HBD 2, PSA 84.34, QED 0.36
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OJCCILOGVJUOQQ-XOBRGWDASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 474.57, ALogP 2.54, HBA 7, HBD 3, PSA 125.85, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N5CCC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIKey: ITGXBYHEMGZUGW-LFIBNONCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.75, ALogP 7.29, HBA 4, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)O)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NAQNNHOIJNFGLP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 534.58, ALogP 5.62, HBA 11, HBD 1, PSA 121.21, QED 0.27
Compound (SMILES): CC(C)(C)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: VMCRZMWXUVZZDM-ISYDNLPHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 584.23, ALogP 10.02, HBA 3, HBD 1, PSA 50.19, QED 0.19
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(C=O)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: VNLAYBOLXIYGAU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 528.4, ALogP 6.57, HBA 5, HBD 1, PSA 76.49, QED 0.23
Compound (SMILES): COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)C(=O)NCc1ccc(C)cc1
InChIKey: DULFUYOOHIKFTR-PMACEKPBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 43.92 nM (pChEMBL 7.360000133514404)
Descriptors: MW 554.09, ALogP 0.67, HBA 6, HBD 5, PSA 154.73, QED 0.2
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(CS(=O)(=O)N3CCCC3)cc2)n1
InChIKey: DGLREQGJEHMVDG-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 17280 nM (pChEMBL 4.760000228881836)
Descriptors: MW 351.38, ALogP 1.2, HBA 6, HBD 2, PSA 112.73, QED 0.84
Compound (SMILES): [2H]C([2H])([18F])C([2H])([2H])C([2H])([2H])OC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CO)n1
InChIKey: XHLLTWSYWBSEOC-FLYJJABRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor assessed as inhibition constant
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.57, ALogP 2.12, HBA 8, HBD 2, PSA 110.22, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: CHTDZQLORQKFFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 389.35, ALogP -0.03, HBA 6, HBD 3, PSA 163.94, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: OLSDZVJYZZHMGD-UDWIEESQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.47, ALogP 1.65, HBA 6, HBD 3, PSA 125.09, QED 0.49
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: WCDBGBTYJSIEQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.59, ALogP 4.85, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2[nH]ccc2n1
InChIKey: VSNNFTIJSPMZNV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 567.69, ALogP 4.85, HBA 9, HBD 2, PSA 98.85, QED 0.32
Compound (SMILES): O=C(CCCCC1CCSS1)O[C@H]1C[C@H]2O[C@H](OC(=O)NCc3ccccc3)C[C@H]2O1
InChIKey: GQOHMZAYWHCYGT-IQRXXKDYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE preincubated for 30 mins followed by substrate addition using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.61, ALogP 4.4, HBA 8, HBD 1, PSA 83.09, QED 0.33
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CC)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: XUYANVKPYZDXKI-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 618.16, ALogP 5.75, HBA 7, HBD 1, PSA 90.48, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1
InChIKey: XSEOLUNNBOQVET-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 293.33, ALogP 2.63, HBA 4, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccncc3)C2=O)cc1
InChIKey: ZJXKOKMVKICMSU-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 2515 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.48, ALogP 4.26, HBA 4, HBD 2, PSA 88.32, QED 0.47
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(F)cc1NS(=O)(=O)C1CC1
InChIKey: LPOZSQVCDXOQQZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.43, ALogP 3.38, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): NCCCCNC(=O)c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: LEPCIRKHMJHAPC-HZCBDIJESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 519.7, ALogP 3.7, HBA 9, HBD 5, PSA 148.8, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: LNCCSXUMNALGKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.59, ALogP 6.28, HBA 6, HBD 4, PSA 122.03, QED 0.19
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc3c2n1C1CCN(C)CC1
InChIKey: WDJZMLRWCHLSGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.91, ALogP 5.32, HBA 5, HBD 1, PSA 54.18, QED 0.47
Compound (SMILES): O=S(=O)(NCCCOc1ccccc1-c1c[nH]cn1)C(F)(F)F
InChIKey: DJSUJABXWXVZPT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate incubated for 45 mins by SYNERGY-H1 microplate reader method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.33, ALogP 2.28, HBA 4, HBD 2, PSA 84.08, QED 0.75
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: SREQODHFJAFKPS-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 571.34, ALogP 2.95, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): Cc1n[nH]c(C)c1CCCOc1cc(OCCCCCCNCCOCCOCCN=[N+]=[N-])cc(C(=O)O)c1
InChIKey: NKZBNEFITGEELT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human TTR incubated for 20 mins by fluorescence polarization assay
Measurement: Kd = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 546.67, ALogP 4.61, HBA 8, HBD 3, PSA 163.69, QED 0.08
Compound (SMILES): CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(CNCCO)c2)C1
InChIKey: HUNCOHOXANXUCG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Antagonist activity at human MRGPRX2 expressed in HEK293 cells co-expressing mouse Galpha15 assessed as inhibition of Cortistatin-14 induced Ca2+ mobilization preincubated for 30 mins followed by Cortistatin-14 addition by FLIPRtetra-calcium mobilization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 545.56, ALogP 3.24, HBA 7, HBD 4, PSA 119.58, QED 0.29
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3CCc3ccccc32)cc1
InChIKey: PIFRDJSZUBDABK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.48, ALogP 4.38, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: XJVNQAMXKGXUSL-LICLKQGHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.32, ALogP 2.34, HBA 4, HBD 1, PSA 69.97, QED 0.3
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)C(=O)CN3)CC1)c1ccc(Cl)cc1
InChIKey: TXIKLFZDDZQLFG-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 471.99, ALogP 1.95, HBA 7, HBD 2, PSA 93.7, QED 0.66
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: JVRYIHJSTPTCCL-LJJXTENRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 863.92, ALogP 7.16, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): COc1ccc(-c2cccc3c2OS(=O)(=O)CC=C3)cc1
InChIKey: DLPKXCULWJEBFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.35, ALogP 3.1, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCC1CCCC1
InChIKey: CAIQXKXGRLEXPE-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 22380 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.52, ALogP 4.67, HBA 7, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(F)c(C(=O)O)c2)cc1
InChIKey: CMSWPDDAFOWTAT-QZQOTICOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human Sirt5 incubated for 1 hr by FLUOR DE LYS fluorometric microplate reader assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 359.31, ALogP 3.14, HBA 5, HBD 3, PSA 128.42, QED 0.65
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCC(C)C2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKQRSYXCMBPAAM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.58, ALogP 4.35, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)c1
InChIKey: BSUGANNKVLAKDZ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 35870 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.29, ALogP 5.68, HBA 4, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(Nc1ccn(-c2ccncn2)n1)C1(c2ccccc2F)CC1
InChIKey: MWXYIILXDSVAFJ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(NO)c1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: AXOOZPHQPAOTFP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human HEK-293T cells using fluorescent peptide Ac-KGLGK(Ac)-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc([18F])cc2)c2ncccn2)CC1
InChIKey: ADELHWYAKAZUCR-FNNGWQQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 435.5, ALogP 3.09, HBA 6, HBD 0, PSA 61.8, QED 0.57
Compound (SMILES): N#Cc1cccc(CSc2c[nH]c(=O)c(=O)[nH]2)c1
InChIKey: SXLRQXSTTHPTIM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 259.29, ALogP 1.23, HBA 4, HBD 2, PSA 89.51, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIKey: RMQZNPBBKHJWOJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 325.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 577.49, ALogP 5.67, HBA 7, HBD 0, PSA 84.59, QED 0.27
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: YJEGTRPXGMXUTO-IKGLDXFJSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 588.06, ALogP 4.29, HBA 9, HBD 3, PSA 113.41, QED 0.41
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2csc3ccccc23)cc1
InChIKey: SULZWNXTXGXYBT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 595.19, ALogP 6.07, HBA 5, HBD 1, PSA 75.71, QED 0.19
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCN(S(C)(=O)=O)CC2)s1
InChIKey: DNEBYUITDMGYTI-NDBXHCKUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.83, ALogP 4.17, HBA 8, HBD 1, PSA 100.43, QED 0.48
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OS(=O)(=O)F)cc3)[nH]c2c1=O
InChIKey: BPUFYACHWMMHHC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 368.35, ALogP 1.08, HBA 7, HBD 2, PSA 126.91, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)c2ccc(N)c(S(N)(=O)=O)c2)ccc1F
InChIKey: ZMBCYPMZGZXRBD-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.35, ALogP 1.62, HBA 4, HBD 3, PSA 115.28, QED 0.74
Compound (SMILES): Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cnnc12
InChIKey: WIEWIEHDHZEZSW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 413.49, ALogP 4.05, HBA 8, HBD 2, PSA 88.09, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: PMOLMKZVRCMZHQ-KXKDPZRNSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q48485
Assay: Inhibition of Klebsiella pneumoniae UGM expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.23, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC[Si](C#Cc1cc(/C=C2\SC(=S)NC2=O)ccc1OC)(CC)CC
InChIKey: YHOOUVRIWLCAEI-LGMDPLHJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.62
Compound (SMILES): O=c1c2c(ccc3nc(-c4cccnc4)sc32)ncn1Cc1ccccc1
InChIKey: XPDRBMDZINCDDR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused recombinant human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.44, ALogP 4.12, HBA 6, HBD 0, PSA 60.67, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1cccnc1Cl)c1ccc2c(c1)OCO2
InChIKey: DYJDDJVVVMHYEH-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 35870 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.77, ALogP 2.59, HBA 5, HBD 2, PSA 72.48, QED 0.65
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)NC(CN)c2cccc(O)c2)c1.Cl
InChIKey: CGNQKALRBYOUGQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 362.43, ALogP 3.5, HBA 4, HBD 3, PSA 84.58, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncn(C)n4)n3)cc2)CC1
InChIKey: XIWUOPFNXXWCDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504, ALogP 4.08, HBA 9, HBD 2, PSA 104.1, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: SSQUOLDSQCHBDN-OOQSSMQOSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 281.31, ALogP -0.45, HBA 5, HBD 4, PSA 99.02, QED 0.59
Compound (SMILES): COC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(C(F)(F)F)cc2)C1
InChIKey: LTJATBVCYRIZGX-KTQQKIMGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.4, ALogP 4.16, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Oc2nnc(Cl)c3ccccc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SFIXWKILRINCJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) substrate incubated for 40 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.27, ALogP 7.39, HBA 4, HBD 2, PSA 76.14, QED 0.31
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cccc2c1OCCO2
InChIKey: YWSCETLDZOGMMP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.85, ALogP 4.79, HBA 5, HBD 2, PSA 84.86, QED 0.64
Compound (SMILES): CN1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)c3nncn23)CC1
InChIKey: XERCYUXHKUHKGH-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 380.43, ALogP 2.4, HBA 7, HBD 1, PSA 67.58, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O
InChIKey: WGHFIWNYWFTLIJ-HTRMHDHBSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to human N-terminal TEV cleavable 6His tagged p47phox (151-285 residues) assessed as dissociation rate constant by Surface plasmon resonance assay
Measurement: Kd = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1126.28
Compound (SMILES): CCOC(=O)[C@H](CCCNC(=N)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)N[N+](=O)[O-]
InChIKey: JCAXFAMRXPWOQG-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 616.66, ALogP 1.11, HBA 11, HBD 6, PSA 218.93, QED 0.04
Compound (SMILES): N#Cc1ccc(/C=C/CN(Cc2cccc(=O)[nH]2)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: LVRHHGFILPRODQ-ORAYEHMWSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 514.55, ALogP 0.8, HBA 11, HBD 4, PSA 179.2, QED 0.26
Compound (SMILES): CN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: OSSREBIBTSRNHT-VQIWEWKSSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 544.7, ALogP 3.54, HBA 6, HBD 2, PSA 93.8, QED 0.45
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCC(O)C2)n1
InChIKey: KYWZZFPYINILKU-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 0.32, HBA 6, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCOCCCCOCCCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F
InChIKey: QRDOLWAZQPDHSE-VBLANHJESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1259.51
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NCCC(F)(F)F)n2)[nH]c(C)c1C(C)=O
InChIKey: PLKCLYWKGAEBFY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.52, ALogP 3.06, HBA 6, HBD 3, PSA 90.12, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HNOKTFCAKLWNGB-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.33, ALogP 6.41, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: IRWNALHDKANFAF-ZDCRTTOTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 786.33, ALogP 2.72, HBA 7, HBD 7, PSA 207.46, QED 0.05
Compound (SMILES): CCNC(=O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NAPWKGYKWPYSDL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 0.588 nM (pChEMBL 9.229999542236328)
Descriptors: MW 390.46, ALogP 2, HBA 4, HBD 3, PSA 112.57, QED 0.61
Compound (SMILES): OCc1ccc(-c2noc(-c3ccc(OCC[18F])c(C(F)(F)F)c3)n2)cc1
InChIKey: MHXTXRZADPVWNK-AWDFDDCISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 382.31, ALogP 4.26, HBA 5, HBD 1, PSA 68.38, QED 0.65
Compound (SMILES): CC[C@@H]1CC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: VESLDVJZELIGBW-QYIWAXTFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild-type human STING CTD (149 to 379 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 569.49, ALogP 1.03, HBA 6, HBD 4, PSA 144.91, QED 0.4
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)CC3)cc1
InChIKey: MFRCXNIOMBFIAD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.01, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CCC(=O)N(Cc1csc(COc2ccc(C)cc2)n1)CC(C)C
InChIKey: YYVRWCXKYWKDSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.5, ALogP 4.43, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C(N1CCCCCC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: MRLCHBHOHWMMRA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 277.8, ALogP 3.77, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YQOPVQXIKMEFFV-SIXPOYHZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1135.43
Compound (SMILES): C[C@H]1OC(CC(=O)O)=Cc2c1c(O)c1c3c(c4n(c23)[C@H]([C@@H](C)O)CC4)C=CC1=O
InChIKey: OCIPLYCMVXSIDW-RULNRJAQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp mediated doxorubicin resistance in human SW620/AD300 cells overexpressing P-gp in presence of doxorubicin measured after 52 hrs by MTT assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 395.41, ALogP 3.33, HBA 6, HBD 3, PSA 108.99, QED 0.74
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: DIULHULFPSIBAK-PVYXKRRNSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): CCN1CCN(c2nc(-c3ccc4oc(N)nc4c3)nc(N3CCOCC3)n2)CC1
InChIKey: QLDHIIWXUBHNJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.48, ALogP 1.24, HBA 10, HBD 1, PSA 109.67, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(C)cc5)c4c3c2)cn1
InChIKey: NBSDFLGHTDYSNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.41, ALogP 3.64, HBA 6, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N)C1COc2ccccc2O1
InChIKey: RUMNOCQXRVXQHH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.48, ALogP 1.29, HBA 8, HBD 2, PSA 132.33, QED 0.65
Compound (SMILES): O=C1S/C(=C/c2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: BRWUZCBSWABPMR-LPYMAVHISA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.3
Compound (SMILES): CC1(N)CCN(c2cnc(SCc3ccccc3)c(N)n2)CC1
InChIKey: FCENDXXXUQGIRT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.47, ALogP 2.67, HBA 6, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CC[C@@H](c3ccncc3)C[C@@H]2C)c1
InChIKey: VZCZWMCVWVMSHB-FRQCXROJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.47, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)ccc21
InChIKey: VHPOSNFPLLINNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 539.44, ALogP 6.08, HBA 5, HBD 2, PSA 107.08, QED 0.28
Compound (SMILES): O=C(Cn1cnc2cccnc21)N1CCN(c2nnccc2-c2nc3ccccc3[nH]2)CC1
InChIKey: HJKDMTJWHCXJHY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 439.48, ALogP 2.11, HBA 8, HBD 1, PSA 108.72, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(CC)CC)cc3O2)cc1
InChIKey: XPGJMZGLFTZMCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 470.52, ALogP 4.78, HBA 7, HBD 1, PSA 105.61, QED 0.62
Compound (SMILES): CCNC1=NC(c2ccc(F)cc2)NC(=O)N1
InChIKey: XWRLROSVVBGPPA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: β-secretase (BACE-1, Sigma-Aldrich) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (Methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl, M-2420, Bachem, Germany). The following procedure was employed: 5 μL of test compounds (or DMSO, if preparing a control well) were pre-incubated with 175 μL of enzyme (in 20 mM sodium acetate containing 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate (CHAPS) 0.1% w/v) for 1 hour at rt. The substrate (3 μM, final concentration) was then added and left to react for 15 minutes at 37° C. The fluorescence signal was read at λem=405 nm (λexc=320 nm) using a Fluoroskan Ascent. The DMSO concentration in the final mixture maintained below 5% (v/v) guaranteed no significant loss of enzyme activity. The fluorescence intensities with and without inhibitor were compared and the percent inhibition due to the presence of test compounds was calculated. The background signal was measured in control wells containing all the reagents, except BACE-1 and subtracted. The % inhibition due to the presence of increasing test compound concentration was calculated by the following expression: 100−(IFi/IFo×100) where IFi and IFo are the fluorescence intensities obtained for BACE-1 in the presence and in the absence of inhibitor, respectively. Inhibition curves were obtained by plotting the % inhibition versus the logarithm of inhibitor concentration in the assay sample, when possible. The linear regression parameters were determined and the IC50 extrapolated (GraphPad Prism 4.0, GraphPad Software Inc.).
Measurement: IC50 = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 236.25, ALogP 1.1, HBA 3, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCCCCCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC1=O
InChIKey: TUBFEGHTOGCSPE-VABKMULXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 712.92, ALogP -0.67, HBA 8, HBD 11, PSA 282.75, QED 0.05
Compound (SMILES): FC(F)(F)c1nn(-c2ccc3ncccc3c2)c2nc(Nc3cnn(C4CCNCC4)c3)ncc12
InChIKey: VESJXTQPHICETO-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 479.47, ALogP 4.25, HBA 9, HBD 2, PSA 98.37, QED 0.4
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: XONYJYAZEWRESR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)cc1
InChIKey: LKUCLYWZGDIFPS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.86, ALogP 3.27, HBA 6, HBD 3, PSA 110, QED 0.58
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
InChIKey: BBHRJKOAIBIWDU-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 361.42, ALogP 3.82, HBA 5, HBD 2, PSA 86.47, QED 0.78
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCn4cc(CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc5ccc(-c6ccccc6C(F)(F)F)cc5)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5ccc(N)cc5)NC(=O)CN5CCNCC5)C5CCCCC5)C(N)=O)nn4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: IOEACZBFPUWFFY-HYEHDCCPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 2973.39
Compound (SMILES): COc1cccc(N2COc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: OHOJNRNIIAYASI-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.24, HBA 4, HBD 1, PSA 67.45, QED 0.59
Compound (SMILES): Nc1nc(N)nc(NCCCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: URACJDWODSYSKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.51, ALogP 1.83, HBA 8, HBD 3, PSA 109.22, QED 0.57
Compound (SMILES): O=c1cc(Cc2ccncc2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: FVGPYSDOYCNMAE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.47, ALogP 3.12, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1
InChIKey: VFLXVDWCZHLLLM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha2c adrenergic receptor (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 344.38, ALogP 2.73, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: KBKAVVLISAXGDQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.53, ALogP 4.68, HBA 5, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1c(Cl)cccc1Cl
InChIKey: SVTUHLGFKFJWQM-LIRRHRJNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 348.27, ALogP 5.91, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccccc3)CC2)nc1
InChIKey: VCNSLPOQKMCPOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.54, ALogP 5.09, HBA 4, HBD 2, PSA 81.05, QED 0.58