lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1coc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: YAKMWSMJHCTQHY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.85, ALogP 2.98, HBA 8, HBD 0, PSA 119.44, QED 0.35
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCC4CCCCC4C3)nc2cc1OCCCN1CCCCC1
InChIKey: RYIRGGGOGGUYKE-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 592.87, ALogP 6.22, HBA 8, HBD 0, PSA 57.2, QED 0.3
Compound (SMILES): COc1cc([C@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIKey: OWSURKGLWBCDGJ-MRXNPFEDSA-N
Target: Triggering receptor expressed on myeloid cells 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZC2
Assay: Agonist activity at human TREM2 expressed in HEK cells co-expressing human DAP12 assessed as increase in Syk phosphorylation incubated for 30 mins by AlphaLISA assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.9, ALogP 4.18, HBA 9, HBD 0, PSA 95.26, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc(Cl)cc3)n2)cc1
InChIKey: IYADQEZXOFDFBM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.79, ALogP 5.04, HBA 5, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)c(Cl)c3)s2)ccc1OC(C)(C)C(=O)O
InChIKey: ITJKTOVIDVKVPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 452.96, ALogP 5.84, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CCCc1ccc(COCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: WCVRMYYNBRMVIL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 371.48, ALogP 4.4, HBA 5, HBD 1, PSA 60.81, QED 0.71
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4cc(C(C)(C)C)nn4C)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: KXMMPYZPHHZFOO-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.6, ALogP 4.57, HBA 8, HBD 2, PSA 91.21, QED 0.57
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1O
InChIKey: UBXZYEZUBZNJTI-OQLLNIDSSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 4.07, HBA 6, HBD 2, PSA 95.24, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: UOIVUPJFWALRHG-AWEZNQCLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 417.58, ALogP 4.36, HBA 6, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(F)(F)F)cc2)cc1
InChIKey: MXOAHDLBTHLFOW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP 3.9, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4ncc5ccccc5n4)C3)nc2C(N)=O)cn1
InChIKey: HZTGMHHLJXTNGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.43, ALogP 1.6, HBA 9, HBD 2, PSA 127.74, QED 0.52
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)c2ccc(Cl)cc12
InChIKey: ZVTQBWADGKIVCC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517, ALogP 3.13, HBA 8, HBD 1, PSA 98.07, QED 0.4
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)ncc3F)cc1O2
InChIKey: KDMWASDPEUPSIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.66, ALogP 3.29, HBA 10, HBD 1, PSA 113.02, QED 0.48
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nccc(=O)[nH]3)ccc2N1
InChIKey: IYBNDAMTCFTTOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.38, ALogP 2.02, HBA 5, HBD 2, PSA 91.92, QED 0.51
Compound (SMILES): Cc1ccc(N2C[C@@H](C)N(c3ncc(NC(=O)c4ccc(-c5cncc(F)c5)nc4)cn3)[C@@H](C)C2)nc1
InChIKey: UWRPCVVZFPLYPN-KDURUIRLSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-1 from alpha-synuclein (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 498.57, ALogP 4.13, HBA 8, HBD 1, PSA 100.03, QED 0.44
Compound (SMILES): COc1cccnc1S(=N)(=O)/C=C/c1ccccc1Cl
InChIKey: XFRZXWDMBXDNSE-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 308.79, ALogP 3.82, HBA 4, HBD 1, PSA 63.04, QED 0.93
Compound (SMILES): O=C1OC(C[N+](=O)[O-])c2ccccc21
InChIKey: UMCCJTPPLWDHLK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of TREK1 channel (unknown origin) by whole-cell patch clamp assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 193.16, ALogP 1.17, HBA 4, HBD 0, PSA 69.44, QED 0.4
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DRJNBWJGZIXCLQ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 429.89, ALogP 3.49, HBA 4, HBD 3, PSA 118.36, QED 0.56
Compound (SMILES): CN(C)Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n2)ccc1C1CCOCC1
InChIKey: VKIYCLQMRKZMFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 626.79, ALogP 5.71, HBA 9, HBD 3, PSA 128.37, QED 0.18
Compound (SMILES): CCOCc1nc2c(N)nc(C)c(Sc3ccc(CN(C)C)c(O)c3)c2[nH]1
InChIKey: ANXNFNBXITZWIP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP reporter gene using Quanti-blue as substrate preincubated for 20 hrs followed by substrate addition and measured after 1 hr by spectrophotometric analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.51, ALogP 3.3, HBA 7, HBD 3, PSA 100.29, QED 0.57
Compound (SMILES): OC1CCN(C(=S)SSc2ccccc2)CC1
InChIKey: KYVHVIZAWOQSCR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 285.46, ALogP 3.17, HBA 4, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccc1O
InChIKey: NFKXBVRFXQWUDC-MDZVADFISA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.08, ALogP 6.53, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): CCC(=O)NCCCCNC(=O)NC1CCN(C(=O)Cc2cc(OC)cc(OC)c2)CC1
InChIKey: VPSFCFCOFFAYJQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 448.56, ALogP 1.84, HBA 5, HBD 3, PSA 109, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NS(C)(=O)=O)c1ccc(Cl)cc1
InChIKey: OKOFKCWPHICPOZ-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 577.15, ALogP 2.71, HBA 6, HBD 4, PSA 133.47, QED 0.32
Compound (SMILES): CCOC(=O)c1nc2c(-c3ccc(O)cc3)c(O)c(O)c(-c3ccc(O)cc3)c2s1
InChIKey: UZHNHGJKUMIUIA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 423.45, ALogP 4.63, HBA 8, HBD 4, PSA 120.11, QED 0.28
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3nccn3n2)n1
InChIKey: DSWHDCQZXOPGAC-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 1.91, HBA 8, HBD 1, PSA 90.64, QED 0.78
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCOCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc1
InChIKey: WSNRARIHQJBJHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 755.76, ALogP 1.71, HBA 13, HBD 5, PSA 214.98, QED 0.06
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1
InChIKey: DXAJALIRVJLPMC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 357.44, ALogP 2.58, HBA 5, HBD 2, PSA 91.92, QED 0.47
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)CCC)c1
InChIKey: DIOPRSZSJFODNE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ER-alpha transfected in human HepG2 cells incubated for 24 hrs by 3xERE-driven luciferase reporter assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 336.43, ALogP 5.22, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1
InChIKey: FWZAWAUZXYCBKZ-LLVKDONJSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type BTK (unknown origin) stably transfected in HEK293 cells
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 479.43, ALogP 3.43, HBA 6, HBD 3, PSA 125.26, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCC2CCCCC2)[nH]c1=O
InChIKey: UYQNONSYJIHVLO-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 365.91, ALogP 4.7, HBA 5, HBD 1, PSA 69.54, QED 0.63
Compound (SMILES): c1nc(Nc2ccc3[nH]ccc3c2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc2n1
InChIKey: RKNBAWSZRYUAHW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 422.49, ALogP 4.75, HBA 6, HBD 2, PSA 78.96, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)c2cc(C)c(-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)nn34)c(C)c2)ccc1N[C@H](CCN(C)C)CSc1ccccc1
InChIKey: AKPJKEWUJMXOBG-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 870.11, ALogP 9.43, HBA 10, HBD 3, PSA 142.34, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cc2nnn[nH]2)CC1
InChIKey: JGFAALHCMGCGBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.33, ALogP -0.18, HBA 6, HBD 1, PSA 104.31, QED 0.81
Compound (SMILES): O=C(c1cnc(NC2CCCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: HKQNDFHHYLUMFG-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 499.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.47, ALogP 3.14, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)C(=O)NC2
InChIKey: HWBNAXYDBPAKQI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.36, ALogP 4.14, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCCN1C2
InChIKey: ADTLRSFMMWKTCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 386.38, ALogP 1.05, HBA 6, HBD 2, PSA 94.88, QED 0.82
Compound (SMILES): O=C(NO)c1cc(F)c(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c(F)c1
InChIKey: BUSITIHNOMEDHW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.43, ALogP 2.01, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: CWEDEWDHUPBOEL-NJAFHUGGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 541.01, ALogP 4.98, HBA 8, HBD 3, PSA 148.33, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1ccc2c3nnc(NCCO)nc3n(C(c3ccccn3)C3CCNCC3)c2c1
InChIKey: YPKUAWLSWXOCDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 498.59, ALogP 3.64, HBA 10, HBD 3, PSA 126.81, QED 0.31
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: MBMPOWLIHHLDPN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1[C@@H]3COC[C@@H]31)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: XOUPPHNCIFTFTQ-QXBOBUGVSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 839.08, ALogP 4.85, HBA 13, HBD 2, PSA 143.39, QED 0.25
Compound (SMILES): CC[C@@]1(c2cccc(-c3cc(C)ncc3C)c2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIKey: APPFBHKDVIOWCF-HHHXNRCGSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3alpha extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 494.56, ALogP 6.87, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1ccc(C(=O)c2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1
InChIKey: DFKISWFZNWILST-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 340.34, ALogP 2.18, HBA 6, HBD 1, PSA 90.51, QED 0.72
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6nccs6)CC5)C4)ccc23)c1
InChIKey: FJRZEQAQYFWAJF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) using chicken nucleosomes as substrate and [3]SAM as cofactor preincubated for 1 hr followed by substrate/co-factor addition measured after 1 hr by Microscint-O scintillant analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 705.35, ALogP 5.94, HBA 8, HBD 3, PSA 114.51, QED 0.18
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(F)cc3F)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: GEMFDWWWAPADEO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 574.07, ALogP 6.45, HBA 5, HBD 1, PSA 79.37, QED 0.29
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1F
InChIKey: KUZCUEMKILAKBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 519.4, ALogP 6.65, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NC2CCN(C)C2)cc1
InChIKey: VMWDDVHYPCKSPP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 329.4, ALogP 2.3, HBA 5, HBD 1, PSA 67.6, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: PMXARUJQVSTTGP-LJQANCHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 471.51, ALogP 3.07, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): O=C(Nc1ccncc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: ZGCQRUODVWMXSM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.45, ALogP 5.85, HBA 5, HBD 1, PSA 72.95, QED 0.43
Compound (SMILES): CCn1c(-c2ccc(OCC(=O)O)c(OC)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: XPMXKYIZQDMLKT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin)
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 428.49, ALogP 5.38, HBA 5, HBD 1, PSA 73.58, QED 0.41
Compound (SMILES): CCC[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
InChIKey: DUKKJDZKLSMCLK-FQEVSTJZSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.55, ALogP 3.48, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H](n2c(Cc3cscn3)nc3cnc4cccnc4c32)CCO1
InChIKey: BXBZQZMHKDROKO-TZMCWYRMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.46, ALogP 3.77, HBA 7, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): O=C1c2c(O)cc(OCCCCCN3CCCCC3)cc2OC2C=CC=CC12
InChIKey: HRUAHLFHLMWYIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.49, ALogP 4.11, HBA 5, HBD 1, PSA 59, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3Br)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: DECAGAZCHBZRMD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCOCC6CCC6)CC5)C4)ccc23)c1
InChIKey: YFLJWRSNTSCSHK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 663.33, ALogP 6.87, HBA 6, HBD 2, PSA 81.75, QED 0.17
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn([C@H]2CCN(C)C2)c1
InChIKey: JQSKKDIBQSNQHY-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 549.66, ALogP 3.35, HBA 12, HBD 1, PSA 132.95, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@H](CO)C(=O)O)cc1Cl
InChIKey: DYPQNOTVVLFLKD-VQCQPQSOSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 567.09, ALogP 6.57, HBA 5, HBD 3, PSA 102.58, QED 0.19
Compound (SMILES): COc1cccnc1/C=C/S(=N)(=O)c1ncccc1Cl
InChIKey: WGCAPYCRDSBEEW-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.78, ALogP 3.22, HBA 5, HBD 1, PSA 75.93, QED 0.94
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(N4CCN(C)CC4)nc3c2)cnc1N
InChIKey: LDMRTVOBJZZGLW-HRAATJIYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.66, ALogP 3.27, HBA 8, HBD 2, PSA 107.69, QED 0.52
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3OCC(C)CO3)n2)cc1
InChIKey: NUUWLPHKGWQLCW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 371.48, ALogP 3.91, HBA 5, HBD 1, PSA 60.81, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccnc4)CC3)C2=O)c(F)c1
InChIKey: ZAWQRGDTGGISGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 503.53, ALogP 2.82, HBA 6, HBD 2, PSA 106.08, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: ZCKLILHZWBBLHX-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.33, ALogP 5.06, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(C)CC4)c3)c2n1
InChIKey: XTVKVKNSZOOOHR-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (438 to end residues) extracted from baculovirus infected in Sf9 cells using KKHTDDGYMPMSPGVA as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 506.64, ALogP 3.42, HBA 10, HBD 2, PSA 100.44, QED 0.39
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2ccc(N)nc2)C1
InChIKey: BDLPRYBOLCDEKR-BLLLJJGKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 395.49, ALogP 3.21, HBA 6, HBD 2, PSA 101.21, QED 0.65
Compound (SMILES): Nc1c(-c2cc(F)c(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: DEVYUERRZCEGIW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 347.71, ALogP 2.98, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C2CC2)cc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: USEMFPLCAMJYBX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 495.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.34, ALogP 4.83, HBA 1, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2ccc3c(ccn3C3CCC(=O)NC3=O)n2)CC1
InChIKey: QRVNRKBVHWGIIR-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 2.85, HBA 7, HBD 1, PSA 96.77, QED 0.74
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4cccc(F)c4)CC3)cc2N1
InChIKey: MCSPXTCLWHSWDR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 368.41, ALogP 3.25, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CN(C)CCOc1c(Cl)cc([C@H](NC(=O)C(F)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C3(C)C)cc1Cl
InChIKey: FVEMWHXUFFFIDK-VZKZJYJLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6-his taggedSARS-Cov-2 3-CL protease using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 375.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 657.55, ALogP 2.37, HBA 7, HBD 3, PSA 143.87, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4nn(C(C)=O)nc4C[C@@H]32)C1
InChIKey: MXMRRUPAMPJXGZ-ALOMXMGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of N-terminal his-tagged recombinant human AKR1C3 extracted from Escherichia coli assessed as NADPH consumption using 9,10-phenanthrenequinone as substrate by fluorescence spectroscopic analysis
Measurement: IC50 ~ 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.52, ALogP 3.85, HBA 6, HBD 0, PSA 74.08, QED 0.53
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIKey: RMZBEIOECNLYMQ-BIAONDSISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-NPP as substrate incubated for 30 mins by absorbance based microplate reader
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 502.78, ALogP 6.91, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: DDGCZCLMJQHWKC-VSCHAGRFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 565.12, ALogP 4.3, HBA 8, HBD 3, PSA 136.53, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIKey: DESCSPCRLHFVQD-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 5196 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.45, ALogP 3.36, HBA 7, HBD 2, PSA 95.47, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1cc(C)nc2ccccc12)c1ccccc1
InChIKey: GWHABIWUQXOJHE-SFHVURJKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 85030 nM (pChEMBL 4.070000171661377)
Descriptors: MW 304.39, ALogP 4.42, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC3CCOCC3)c3sccc3n2)n1
InChIKey: XPYDQEOTCUGIHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 3.87, HBA 7, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OCC3(CN4CCOCC4)CC3)nc(N3C[C@H]4CC[C@@H](C3)N4)n2)C1
InChIKey: ZMVUBGUYYPGEFB-KDURUIRLSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 563.73, ALogP 1.52, HBA 12, HBD 2, PSA 128.69, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIKey: HMBKOHMBLCOLTK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 587.59, ALogP 4.94, HBA 10, HBD 2, PSA 115.14, QED 0.24
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1
InChIKey: POBNPLZFCQKPDU-GFCCVEGCSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 416.46, ALogP 2.56, HBA 8, HBD 2, PSA 128.1, QED 0.63
Compound (SMILES): COc1ccc(-c2c(N)c(=O)[nH]c3cc(Cl)cnc23)c2cn[nH]c12
InChIKey: RTFFMSAFCJUONQ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 341.76, ALogP 2.71, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccncc1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIKey: YCTSFFVVRYLCKU-QKDODKLFSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 698.69, ALogP 4.46, HBA 7, HBD 3, PSA 149.37, QED 0.22
Compound (SMILES): COc1cnn(-c2ccc3nc(-c4cccnc4N)n(-c4ccc5c(c4)CC[C@@H]5NC(=O)c4ccc(O)c(C=O)c4)c3n2)c1
InChIKey: VDOFBYDWGQGNGT-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Nano Luc-fused wild type AKT1 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 586.61, ALogP 4.19, HBA 11, HBD 3, PSA 163.07, QED 0.23
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)S1
InChIKey: JYWDJOAEIXUKHM-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.46, ALogP 3.34, HBA 5, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CNC(=O)c3ccnc(C#N)n3)c2c1
InChIKey: GHINHOSQNOXVIM-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 307.31, ALogP 1.77, HBA 5, HBD 2, PSA 103.69, QED 0.76
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: NVEXGSNLIUWPBT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.47, ALogP 3.4, HBA 5, HBD 4, PSA 112.05, QED 0.26
Compound (SMILES): CN(CC(F)CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VOUYMLXVMNGZAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.41, ALogP 1.85, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(Cl)nc2)ccc1O
InChIKey: QSMHEQGZTCFPPH-REZTVBANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 1 hr by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.72, ALogP 2.21, HBA 5, HBD 2, PSA 83.81, QED 0.52
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ccccn2)cc1
InChIKey: WUFIBODCGPVYOF-PKNBQFBNSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 20480 nM (pChEMBL 4.690000057220459)
Descriptors: MW 274.35, ALogP 3.17, HBA 4, HBD 1, PSA 63.04, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CC[C@@H]3C[C@H]4CO[C@@H](c5ccccc5)[C@@]42O3)cc1
InChIKey: WBDLXKAGQZAKRT-MBVXNPRVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-Thr-Ile-Nle-Phe-(p-NO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by spectrofluorometric assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 678.85, ALogP 5.12, HBA 8, HBD 2, PSA 123.63, QED 0.26
Compound (SMILES): N#Cc1ccc(N2CCC3(CC(NC(=O)c4ccc(CO)cc4)C3)C2)cc1C(F)(F)F
InChIKey: YKTGWRZGLUWAKQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 37.85 nM (pChEMBL 7.420000076293945)
Descriptors: MW 429.44, ALogP 3.86, HBA 4, HBD 2, PSA 76.36, QED 0.77
Compound (SMILES): Cc1c(-c2ccnc(Nc3cc(F)c4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c(C2CC2)nn1C
InChIKey: QNYDUHROVNLOKT-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.56, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): O=C(c1cnc(NCC2CCCCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: YEGWAQWTVMQJFC-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.53, ALogP 3.78, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1CC1C1CCCC1)n2Cc1ccc(Cl)cc1
InChIKey: RDSIREADPGMZSU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.97, ALogP 3.27, HBA 7, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccnc4ccccc34)[nH]2)cc1
InChIKey: KCHSENGEJVBJNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 428.5, ALogP 3.2, HBA 5, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): CC(=O)NCC1(c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)c(F)c2F)CC1
InChIKey: COHXJHQFDSVWSJ-QGZVFWFLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin-induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 494.9, ALogP 3.85, HBA 3, HBD 3, PSA 90.54, QED 0.57