lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
InChIKey: DNGZBWVQLFNTRT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Affinity On-target Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay (DLD1 cells; Promega)) EUB0000251b SLC2A1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.52, ALogP 5.59, HBA 5, HBD 2, PSA 102.9, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: PBGUTRFSSRMELI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 253.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.74, ALogP 3.87, HBA 7, HBD 4, PSA 151.99, QED 0.43
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2ncccc12
InChIKey: DQUKSHZPHJYWNM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.48, ALogP 3.34, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): N#C/C(C(=O)Nc1ccncn1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: CTHIYIHIPXGYJA-WQLSENKSSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 342.27, ALogP 0.63, HBA 9, HBD 4, PSA 188.29, QED 0.2
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCC3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: FHVAUTBDVPXYKO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.5, ALogP 3.28, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: DYONMKJKVWSEGU-JCVIFYCCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10282 nM (pChEMBL 4.989999771118164)
Descriptors: MW 2581.96
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2I)CC1
InChIKey: ULOVAYDDBLLXOX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.71, ALogP 4.39, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CCc1noc(CC)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: ZLDZLGIETAXADT-YJBOKZPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 365.45, ALogP 4.49, HBA 5, HBD 1, PSA 64.41, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(/C=C3\C(=O)NC(=O)c4ccccc43)c2)cc1
InChIKey: LBEVRBVAFLYEFR-STZFKDTASA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 398.42, ALogP 3.76, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S)c1ccccc1
InChIKey: PPOPMCPVLWEIPD-MHWRWJLKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 418.34, ALogP 4.53, HBA 4, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)cc1O)c1ccc(C(F)(F)F)nc1
InChIKey: PJSZWNBBUBSERA-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.71, ALogP 2.66, HBA 5, HBD 2, PSA 92.18, QED 0.88
Compound (SMILES): CCCCCNC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1
InChIKey: GDHFSALSESHDRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 528.14, ALogP 5.74, HBA 7, HBD 1, PSA 54.27, QED 0.29
Compound (SMILES): CCn1cnc(C(=O)Nc2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1
InChIKey: YRBIAHQWXMZCAO-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 466.55, ALogP 4.2, HBA 7, HBD 2, PSA 97.86, QED 0.37
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(-c4ccc(C5(C#N)CC5)cc4)cnc3N)cc21
InChIKey: BASVJSLZIFTSBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 409.49, ALogP 3.97, HBA 5, HBD 2, PSA 104.69, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: OZFPBHYXHGGURU-BSLKFNIFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3730.23
Compound (SMILES): CN(CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(C)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: OXGZLSPENSAVKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 602.82, ALogP 5.94, HBA 6, HBD 4, PSA 105.14, QED 0.09
Compound (SMILES): C#CCN1CCC(/C=C\c2cc(F)c(F)cc2F)CC1
InChIKey: JPEBLVLDROZSLU-ARJAWSKDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 5243.7 nM (pChEMBL 5.28000020980835)
Descriptors: MW 279.31, ALogP 3.46, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: BTIIUKSFWMYFNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.52, ALogP 4.06, HBA 7, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UVJRLKOOCWTBPV-AKIFATBCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 646.69, ALogP 3.02, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): Cc1cccc(Cn2nc(I)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIKey: CDPCYCJUCUHGDH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 541.38, ALogP 4.23, HBA 8, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
InChIKey: IYOHGXCGTXESDA-FDUGRPNJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 943.16, ALogP 8.93, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): Nc1nonc1/C(=N/O)NC1Cc2cc(F)c(F)cc21
InChIKey: UDVYQZQRSNXSJB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 281.22, ALogP 0.95, HBA 6, HBD 3, PSA 109.56, QED 0.33
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Br)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: UGKYSTLSSKLXJO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.0835 nM (pChEMBL 10.079999923706055)
Descriptors: MW 573.47, ALogP 2.76, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): COCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2-c2ccccc2)[C@H](c2ccccc2)C1
InChIKey: OTYUVLCSUUSURC-RPLLCQBOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA expressed in human AD293 cells assessed as reduction in TrkA phosphorylation at Tyr490 residues preincubated for 20 mins followed by NGF-stimulation measure after 5 mins by ELISA
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.59, ALogP 5.14, HBA 4, HBD 2, PSA 66.49, QED 0.4
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MYKHLVYPTQTCMH-ZXVBMVCFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1881.17
Compound (SMILES): Cc1cccc(C)c1N1C(=O)[C@H](CO)NC2(CCN(C)CC2)C1=O
InChIKey: GEALIVCGHVSQSW-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 2051 nM (pChEMBL 5.690000057220459)
Descriptors: MW 331.42, ALogP 0.59, HBA 5, HBD 2, PSA 72.88, QED 0.78
Compound (SMILES): S=C1Sc2ccc(Cl)cc2C2=NCCCN12
InChIKey: ZRBHOXHGCHVHRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccc(C)cc4)s3)cc2)o1
InChIKey: UUXOMDQHBCIBIU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 58160 nM (pChEMBL 4.239999771118164)
Descriptors: MW 442.5, ALogP 5.61, HBA 8, HBD 1, PSA 94.16, QED 0.38
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(Cl)ccc12
InChIKey: SXUWFBZENRNFJP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.95, ALogP 2.91, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc6c(c5)CCC6)cc4)c12)CCC3
InChIKey: CJTLFPSHHWKHES-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.52, ALogP 4.16, HBA 5, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): CNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: CFLOHSRSKUHJDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.54, ALogP 4.67, HBA 5, HBD 3, PSA 96.35, QED 0.39
Compound (SMILES): CCC(CC)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: HMFKVZFDBCKKGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.38, ALogP 4.75, HBA 5, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: JEESDCKVMQTTMP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.49, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3cccc(OC)c3)CC2)cc1
InChIKey: BOZKQWIJJRYLLZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4C)c3)ccc2[nH]1
InChIKey: QGNDVASWIHEXCL-AWEZNQCLSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MLLT3 in human HEK293 cells by NanoBRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CCCc1nc2c(Cl)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZYPNFUWYPHOJIU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma transfected in COS7 cells co-transfected with pGAL5-TK-pGL3 and pRennilla-CMV incubated for 39 hrs by dual luciferase reporter assay
Measurement: EC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 404.9, ALogP 6.06, HBA 3, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): CN(CCCN1CCN(c2cccc3c2ccn3Cc2ccccc2)CC1)Cc1ccccc1
InChIKey: MJYYXZHRGNMTLG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 452.65, ALogP 5.33, HBA 4, HBD 0, PSA 14.65, QED 0.34
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1C
InChIKey: QWCZDWICQBGGNS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 528.97, ALogP 6.42, HBA 6, HBD 2, PSA 99.24, QED 0.27
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCNc3ccccc3-c3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HEDGDZHQURDWKS-DFQHHHAXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 643.92, ALogP 7.84, HBA 7, HBD 3, PSA 113.02, QED 0.17
Compound (SMILES): CC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)NC1=O
InChIKey: RBNTVMSBECTUTB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.42, ALogP 3.52, HBA 2, HBD 3, PSA 87.98, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2cccc(C)c2)c(C(N)=O)cc1C#N
InChIKey: ONCURUYZPHWULO-RBUKOAKNSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.49, ALogP 2.96, HBA 6, HBD 4, PSA 132.93, QED 0.58
Compound (SMILES): Cc1nccc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)n1
InChIKey: ZDITZGRCUFFQRS-PHZGNYQRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical assay: measurement of LPA (human)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.43, ALogP 1.3, HBA 7, HBD 2, PSA 125.99, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)c(=N)[nH]2)ccc1OCc1ccc(Br)cc1
InChIKey: BBEWGJLGZHGIND-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.24, ALogP 3.47, HBA 5, HBD 3, PSA 122.85, QED 0.58
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccc(Cl)c(Cl)c1
InChIKey: MDHTXSBKDHMUEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 535.82, ALogP 7.52, HBA 5, HBD 2, PSA 80.04, QED 0.24
Compound (SMILES): Cl.Cl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIKey: QTVQNNGGQBLQTL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.52, ALogP 1.24, HBA 9, HBD 1, PSA 125.01, QED 0.67
Compound (SMILES): CCC(c1ccccc1)N(C)c1ccc(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: ORTXFBYCNLCMDW-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 3062 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.98, ALogP 5.18, HBA 5, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CO)C(=O)O)c3ccccc23)cc1
InChIKey: PAVHRIXNFOIYCZ-IBGZPJMESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.49, ALogP 1.99, HBA 7, HBD 4, PSA 153.47, QED 0.35
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(F)ccc3n2)cc1
InChIKey: XQZPHAIZLFPDBW-BJMVGYQFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.5, ALogP 4.08, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): Oc1ccc([C@H]2Oc3c(Cc4c(O)c(Cc5c(O)c(Cc6c(O)cc(O)c7c6O[C@H](c6ccc(O)c(O)c6)[C@@H](O)C7)c(O)c6c5O[C@H](c5ccc(O)c(O)c5)[C@@H](O)C6)c5c(c4O)C[C@H](O)[C@@H](c4ccc(O)c(O)c4)O5)c(O)cc(O)c3C[C@@H]2O)cc1O
InChIKey: CIVAXTKAGPMBGZ-YLWQDLMASA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using pNPB as substrate measured after 30 mins
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1197.12
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: UPGOGTJQXALLBY-WGYREDDHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1652.9
Compound (SMILES): CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1
InChIKey: QZUWXMXRQHXTOB-QZTJIDSGSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.51, ALogP 2.7, HBA 6, HBD 2, PSA 90.46, QED 0.72
Compound (SMILES): Cc1cc2ccc(Nc3cccnn3)cc2n1-c1cccnc1Cl
InChIKey: BMVRTXLBNWGHKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.8, ALogP 4.52, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cocn2)c1
InChIKey: FFDWQOUNVTWNFW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.41, ALogP 4.12, HBA 6, HBD 1, PSA 91.39, QED 0.66
Compound (SMILES): CCCCn1nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: OCKKZGOSZGIECM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 277.37, ALogP 4.41, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)c(C)n1
InChIKey: WYWHSCCSXVPFNJ-GXHLCREISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.35, ALogP 4.87, HBA 7, HBD 1, PSA 85.2, QED 0.55
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(N)=O)cc21
InChIKey: VIMGAXNDVIJXTA-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.44, ALogP 3.44, HBA 4, HBD 2, PSA 81.14, QED 0.56
Compound (SMILES): CCC(C#N)C1=CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: DRIVESFKDNXGQF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.46, ALogP 2.07, HBA 6, HBD 1, PSA 107.67, QED 0.8
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: KJPKAHDURUIOTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.52, ALogP 2.55, HBA 4, HBD 0, PSA 30.03, QED 0.8
Compound (SMILES): O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: GYXUHDDOWYYRFT-SFHVURJKSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.79, ALogP 2.26, HBA 3, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): Br.COc1ccc(C2=NCCN2)cc1Cn1ccnc1C
InChIKey: RTGBUNNSGXWOOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.34, ALogP 1.6, HBA 5, HBD 1, PSA 51.44, QED 0.92
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(-c3nnn[nH]3)cc2)cc(O)c1=O
InChIKey: FLKLGBURPRYAPQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.33, ALogP 1.21, HBA 8, HBD 2, PSA 122.99, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(OC3CCC(=O)NC3=O)cc2)CC1
InChIKey: DTIVTHOMUDEPOH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of (-)-thalidomide-alexa fluor/pomalidomide-fluorescein conjugated probe from DDBI fused CRBN (unknown origin) measured after 60 mins by fluorescence polarization assay
Measurement: Kd <= 10000 nM (pChEMBL 5)
Descriptors: MW 389.45, ALogP 1.93, HBA 6, HBD 1, PSA 88.18, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)[C@H]5CC[C@H](C)CC5)c4)sc3C(N)=O)cc2)CC1
InChIKey: SAIKHPCPGOGLQF-MXVIHJGJSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 532.71, ALogP 5.17, HBA 7, HBD 3, PSA 103.59, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)NC(Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21
InChIKey: PUZNQYGJYZGRFA-BYAIKGAQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 residues) expressed in Escherichia coli incubated for 2 hrs after 6 hrs pre-incubation with enzyme by biotinylated AVPI peptide based DELFIA
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 660.66, ALogP 3.18, HBA 7, HBD 3, PSA 133.91, QED 0.26
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3cc(Cl)c(N(C)CCO)cc23)CC1
InChIKey: FXTDWARLSLFEKN-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 467.01, ALogP 4.98, HBA 6, HBD 1, PSA 61.72, QED 0.53
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: UTPGMPYBGVLNFC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 837.86, ALogP 8.44, HBA 13, HBD 0, PSA 154.35, QED 0.06
Compound (SMILES): CCCc1cc(=O)n2ncc(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: ZFIAWOSBJOFQQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.75, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CCc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: DMAHZJXXIJIIBB-KRCFFJRGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 771.92, ALogP 2.14, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(C)c2)C1C1CCCCC1
InChIKey: MEKUTHVEROQRGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 313.4, ALogP 3.69, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCC2CCCCC2)cc1
InChIKey: YQQCLJWZNMNSBU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 554.09, ALogP 6.09, HBA 4, HBD 3, PSA 111.73, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIKey: BZLBNHTYZIBTNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 571.75, ALogP 5.3, HBA 9, HBD 2, PSA 87.55, QED 0.25
Compound (SMILES): Cc1cc(Cl)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: UZUKCLSKNGVHBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.98, ALogP 3.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QFAMIFGKRGUSHP-IFUPQEAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 490.05, ALogP 5.13, HBA 4, HBD 4, PSA 95.83, QED 0.25
Compound (SMILES): CC(C)c1cnn2c(NCc3cccc4[nH]ncc34)nc(OC3CCCNC3)nc12
InChIKey: YUPKNRGPZOEEQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 406.49, ALogP 2.87, HBA 8, HBD 3, PSA 105.05, QED 0.45
Compound (SMILES): Brc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: RWNLBXWGFUKDJB-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 377.24, ALogP 6.01, HBA 3, HBD 0, PSA 38.39, QED 0.41
Compound (SMILES): C[C@H](C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIKey: OAFJCHGJWSTECX-CHWSQXEVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 448.93, ALogP 3.57, HBA 5, HBD 2, PSA 105.47, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)s1
InChIKey: XEGCTMBFPUZGGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 22940 nM (pChEMBL 4.639999866485596)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC4CC4)nc13)C(=O)N2C
InChIKey: BXLYCOAELGHYBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 271.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.48, ALogP 3.21, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): Clc1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1
InChIKey: NPQUNOKMEXBAMH-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by GC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.84, ALogP 3.57, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCn3ncn(-c4ccccc4)c3=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HZTPLUSYVHEFIZ-JKPDEZRBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 629.89, ALogP 7.55, HBA 7, HBD 1, PSA 86.35, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc([C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: WTGSPWFNBNZLCR-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.5, ALogP 4.99, HBA 4, HBD 3, PSA 85.94, QED 0.44
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1
InChIKey: GDFOAQPKYDGSPR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.69, ALogP 4.53, HBA 8, HBD 1, PSA 72.44, QED 0.28
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: RSTIJUIBDSTMMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.47, ALogP 3.98, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc12
InChIKey: ZDKIHRAYXMRWNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.17, ALogP 3.7, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: JQSNCBSBHBARKY-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV-HPLC analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 512.72, ALogP 5.52, HBA 4, HBD 4, PSA 91.49, QED 0.17
Compound (SMILES): Nc1ncc(N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c(N)n1
InChIKey: ZATFHERBDAPYGH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 346.44, ALogP 2.63, HBA 6, HBD 2, PSA 84.3, QED 0.76
Compound (SMILES): [O-][S@@+](Cc1cscn1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: AULDNIRJFAYHPL-VGSWGCGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: JCLGHRCDVVDQPW-OKSKMWOKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1456.63