lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)n1
InChIKey: KDTRQFFTLCINRB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 396.48, ALogP 2.33, HBA 7, HBD 2, PSA 101.8, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1S(N)(=O)=O
InChIKey: PPZRTQDMVQKJEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.5, ALogP 3.67, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C)CC3)C2)cn(C)c1=O
InChIKey: KACJZUXQYMKNQA-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.61, ALogP 3.29, HBA 6, HBD 0, PSA 63.37, QED 0.6
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccccc3)ccc2n1)c1cc(=O)c2ccccc2o1
InChIKey: XOTPOFOZFVAKDB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.49, ALogP 3.66, HBA 6, HBD 2, PSA 88.64, QED 0.4
Compound (SMILES): CCOC(=O)Cn1c(Cc2cn3cc(C)sc3n2)nc2c1c(=O)[nH]c(=O)n2CC
InChIKey: NWAZKHUQSQHSTL-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.46, ALogP 1.08, HBA 10, HBD 1, PSA 116.28, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(Cc4ccccc4)CC3)sc2c1
InChIKey: ILDXUIQIYSEQCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 599.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.72, ALogP 2.72, HBA 8, HBD 2, PSA 108.63, QED 0.48
Compound (SMILES): CC(C)[C@H](O)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(C1)C2
InChIKey: ZNLWKSRHKZKBQH-DPBGWIHLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: DLK Kd Determinations: A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′, SEQ ID NO:1) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).Streptavidin-coated magnetic beads (Dynal M280) were treated with a biotinylated small molecule ligand for 30 minutes at room temperature to generate affinity resins the binding assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding.
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 366.39, ALogP 3.74, HBA 5, HBD 2, PSA 76.96, QED 0.86
Compound (SMILES): Fc1ccc(-c2cn(Cc3cn4cc(CNCC5CCCCC5)ccc4n3)nn2)c2cn[nH]c12
InChIKey: BLPBCMNPLJPYJO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.721 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.55, ALogP 4.33, HBA 7, HBD 2, PSA 88.72, QED 0.38
Compound (SMILES): COc1ccc(/C=C\c2c(CC=C(C)C)c(O)cc(O)c2CC=C(C)C)cc1
InChIKey: CWMRILMPPGUTTE-GDNBJRDFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4295.36 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.51, ALogP 6.29, HBA 3, HBD 2, PSA 49.69, QED 0.44
Compound (SMILES): O=C(CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1)NS(=O)(=O)Cc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: ZCFQGGUEGBWQDC-QGKLTKKDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 631.8, ALogP 4.99, HBA 6, HBD 3, PSA 132.88, QED 0.15
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2cccc(F)c2)n1
InChIKey: FCIFYDHQJUNCQR-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): COc1ccc(SCCCNCCCCC2(O)CC2)cc1
InChIKey: FXODIKYCKZQGBH-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Modulator activity at wild type RyR2 (unknown origin) expressed in HEK293T co-expressed with R-CEPIA1er assessed as decrease in RyR2-mediated calcium leak in presence of calcium chloride by time-lapse fluorescence analysis
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 309.48, ALogP 3.46, HBA 4, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): CC(=O)c1ccc2c(c1)CN(CCC(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: AXICJSBXDUGEMP-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.4, ALogP 3.25, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1nnsc1NC(=O)c1snnc1-c1ccccc1
InChIKey: CWPMOGOIPGEHOM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 456.94, ALogP 3.89, HBA 8, HBD 2, PSA 109.76, QED 0.46
Compound (SMILES): Oc1ccc(C2CNCc3c(O)cccc32)cc1O
InChIKey: HURUDDHPAQPMLK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 60 mins by absorbance based analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 257.29, ALogP 2.04, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ncccc21
InChIKey: KZJLLMSZJHWBHD-UHFFFAOYSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of human DGK alpha using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.5, ALogP 4.03, HBA 7, HBD 0, PSA 84.51, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]2O1
InChIKey: PIIMIOUHXLKEPY-PRSXHHODSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 41291.4 nM (pChEMBL 4.380000114440918)
Descriptors: MW 626.42, ALogP 0.42, HBA 18, HBD 4, PSA 269.22, QED 0.22
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
InChIKey: NDHJABNMYOMGPH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 597.13, ALogP 5.61, HBA 6, HBD 1, PSA 98.08, QED 0.21
Compound (SMILES): c1ccc(CNc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: IPZGPLAWHLIPRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 361.45, ALogP 3.67, HBA 6, HBD 2, PSA 62.31, QED 0.7
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cccc(F)c2)c1C1CC1
InChIKey: AYJGRJLSOIXHAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.46, ALogP 3.88, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)N3CCCC(N)C3)c2)c(Cl)c1Cl.Cl
InChIKey: GOJWLDARDHDJOM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 501.41, ALogP 5.02, HBA 4, HBD 3, PSA 100.45, QED 0.44
Compound (SMILES): Cn1c(=O)ccn(Cc2cc(-c3cccc(O)c3)on2)c1=O
InChIKey: LXPMXEWPWPRKJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): CN1C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N2CCCC2=O)Cc2cccc(c2)Oc2cccc(c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: HQDPSBJNBOLUSJ-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.7, ALogP 4.19, HBA 5, HBD 2, PSA 108.05, QED 0.42
Compound (SMILES): Cc1nc2c(F)cc(-c3n[nH]c4ncc(-c5cccc(S(C)(=O)=O)c5)cc34)cc2n1C(C)C
InChIKey: NMIDELFSFNCISG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.54, ALogP 5.07, HBA 6, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): COc1cccnc1[S+]([O-])/C=C/c1ccccc1C(F)(F)F
InChIKey: HYJRGYRWNXVRIJ-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.33, ALogP 3.89, HBA 3, HBD 0, PSA 45.18, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccnc1)OCCCCC1CCN(C(=O)c2ccccc2N(CCCl)CCCl)CC1
InChIKey: NDNKWGQPWPWRCZ-ZHACJKMWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT preincubated for 5 mins followed by NAM addition measured for 15 mins by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 532.51, ALogP 5.64, HBA 5, HBD 0, PSA 62.74, QED 0.14
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(N4CCC[C@@H](N)C4)n3)c(N3CCC(CO)CC3)cc2O1
InChIKey: XQJRGBWXJKCOGM-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 469.59, ALogP 2.78, HBA 8, HBD 3, PSA 117.09, QED 0.61
Compound (SMILES): CS(=O)(=O)C[C@]1(O)CC[C@@](F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21
InChIKey: WNBVYXKYYNCPRT-MOPGFXCFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 461.34, ALogP 2.9, HBA 5, HBD 2, PSA 96.36, QED 0.71
Compound (SMILES): NC[C@@H]1C[C@@H]1c1cc(O)ccc1OCC1CC1
InChIKey: WBMWPOZHYOBPJJ-JQWIXIFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 233.31, ALogP 2.24, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): COc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: DTEGBGJOVGYCCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.42, ALogP 4.33, HBA 4, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): O=C(NC1CCN(C2CCOCC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: RIGDRWMDXNFWPV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 607.7, ALogP 5.87, HBA 8, HBD 2, PSA 97.84, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccccc3F)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: DBWBYCUDFZKBMV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 20830 nM (pChEMBL 4.679999828338623)
Descriptors: MW 444.47, ALogP 3.64, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(F)cc5)cc34)C2)cc1
InChIKey: DTUSZHLRRMMBOD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 476.58, ALogP 4.21, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(B(O)O)c2)s1
InChIKey: ALJJWAVMCGVETC-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.34
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1cccc(F)c1
InChIKey: AADPNBLFAHYYBS-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.26, ALogP 3.47, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c2ccccc2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: AJTFEDDLJAUQLT-AKTKKGGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 43792 nM (pChEMBL 4.360000133514404)
Descriptors: MW 741.83, ALogP 6.62, HBA 10, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6CC[C@](C)(O)CO6)c([N+](=O)[O-])c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: WHMDORUXYFGJLH-SCUONRCFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1039.65
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nc(C)no2)cc1
InChIKey: GVYDINLTFQEVNV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 482.5, ALogP 2.55, HBA 10, HBD 1, PSA 128.9, QED 0.39
Compound (SMILES): O=C(Cc1cccc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cnccn2)cc1
InChIKey: HTJHRDREIGUOCH-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.47, ALogP 2.62, HBA 6, HBD 2, PSA 113.94, QED 0.62
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccc(F)n4)cc3C2=O)C(=O)N1
InChIKey: IUXYXXBAHQMFKK-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 392.37, ALogP 0.02, HBA 7, HBD 1, PSA 118.44, QED 0.74
Compound (SMILES): O=c1[nH]cnc2c(SCCOCCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: GFXYQNSMCGQHGZ-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.28, ALogP 0.54, HBA 5, HBD 4, PSA 128.3, QED 0.33
Compound (SMILES): Clc1cccnc1
InChIKey: PWRBCZZQRRPXAB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 113.55, ALogP 1.74, HBA 1, HBD 0, PSA 12.89, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2c1ccc(OC(F)(F)F)cc1
InChIKey: VBKYUXODEIWMOH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 523.9, ALogP 5.88, HBA 6, HBD 1, PSA 101.78, QED 0.31
Compound (SMILES): COc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2cccs2)C1.Cl
InChIKey: GQRXZBSFPXBAIC-BDQAORGHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.43, ALogP 4.11, HBA 6, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3ccsc3)nc2c1F
InChIKey: FJSRKAJMDISTQG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.55, ALogP 3.73, HBA 9, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2cccc(CCNCC34CC(F)(C3)C4)c2)[C@@H](O)[C@H]1O
InChIKey: LMLFWEQIJTZXAJ-BEJSLZBBSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 530.44, ALogP 3.25, HBA 7, HBD 4, PSA 109.22, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): O=C(O[C@@H]1[C@@H]2[C@H]3C[C@@H](C[C@H]2C(=O)O[C@H]1c1ccoc1)OC3=O)c1ccccc1
InChIKey: FEBWOBCPDZZTRM-UIGZQWRCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to wild type human KOR assessed as inhibition constant
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.37, ALogP 2.67, HBA 7, HBD 0, PSA 92.04, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCNC(=O)C2CCC(NC(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: VJCOLUSEMBCROD-LTYAUFORSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 696.91, ALogP 5.65, HBA 6, HBD 4, PSA 132.11, QED 0.28
Compound (SMILES): N[C@@H]1CCCN(c2ccnc3cc(Cl)ccc23)C1
InChIKey: ZVGNGLUIAPOPDP-LLVKDONJSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 261.76, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): O=C(NCc1ccc(F)s1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: MVYAWGQHSHSYHE-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.39, ALogP 4.24, HBA 5, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(Cl)c1
InChIKey: CBDUSCDZCJWQTE-KAGYGMCKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 558.1, ALogP 3.18, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3ccc(I)cc3)nc(Cl)nc21
InChIKey: XXJXONNJLOJUCO-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 511.75, ALogP 2.68, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)CCCN)C2)cn(C)c1=O
InChIKey: GFMVHLOKQSAODF-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.55, ALogP 2.69, HBA 6, HBD 1, PSA 86.15, QED 0.66
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)Cc1ccc2ccccc2c1
InChIKey: UFXPVHHQTFAOAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.47, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): COC1(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CCC1
InChIKey: DDTNKQWEMUZASZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 446.51, ALogP 1.93, HBA 8, HBD 2, PSA 102.03, QED 0.43
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCCCc1ccccc1
InChIKey: QANGTTRUKKJGKI-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 300.31, ALogP 2.52, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCOc2cccc3nc(N)ccc23)CCOc2cccc3nc(N)ccc23)cc1
InChIKey: CNQFOUYTSVRFSL-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 543.65, ALogP 4.4, HBA 8, HBD 2, PSA 133.66, QED 0.26
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(O)c1
InChIKey: BTFPMCAWPXYUJO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.43, ALogP 4.26, HBA 5, HBD 2, PSA 76.96, QED 0.57
Compound (SMILES): Cc1cc(NCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)no1
InChIKey: DLKGHRGWPWHEFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.39, ALogP 4.05, HBA 5, HBD 2, PSA 94.04, QED 0.55
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(=O)O)cc2)nc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: ZIQWXRLSVVVXBM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.34, ALogP 1.57, HBA 6, HBD 3, PSA 143.96, QED 0.49
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: QHGZJADBFVBBQL-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 634.54, ALogP 5.8, HBA 7, HBD 2, PSA 138.36, QED 0.22
Compound (SMILES): CC(c1ccccc1)c1nc2cc(O)c(O)c(O)c2c(=O)n1-c1ccc(Br)cc1F
InChIKey: FSTLDOPSKFATNS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.28, ALogP 4.56, HBA 6, HBD 3, PSA 95.58, QED 0.38
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccn[nH]1
InChIKey: RAMIIRLOTPTEHM-JYRVWZFOSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 296.29, ALogP 1.91, HBA 4, HBD 2, PSA 98.65, QED 0.85
Compound (SMILES): O=C(NCc1[nH]nc2ccccc12)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: KGSBEYKVWODBRD-ICSRJNTNSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 502.55, ALogP 4.13, HBA 6, HBD 3, PSA 97.5, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MUABRATWYBTVNK-UMXRDZFOSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1851.12
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIKey: BBRQICMKEJFZDT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate measured after 2 hrs by fluorescence based choline release assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.22, ALogP 5.18, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cl.OC[C@H]1N[C@H](CCCCCCCc2cccc(F)c2)[C@@H](O)[C@@H]1O
InChIKey: JYISDBKWAFSWLU-URRBJENISA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 325.42, ALogP 1.76, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(F)cc2)o1)NO
InChIKey: PPHDDGXHLVJUMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 60.24 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.36, ALogP 2.67, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): COc1ccc2c(c1)-c1ccc(F)cc1C21NC(=O)NC1=O
InChIKey: OCHXKGDYKLLNTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.27, ALogP 1.9, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(C)(=O)=O)c4)c3c2)cc1F
InChIKey: PNABYBXABVGKSS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 510.6, ALogP 3.89, HBA 6, HBD 3, PSA 108.36, QED 0.33
Compound (SMILES): Cc1ccc(OCC2CN(C(=O)NCc3ccc4[nH]c(C)c(C)c4c3)C2)cc1
InChIKey: BVIYMXGITCQXMA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.49, ALogP 4.31, HBA 2, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIKey: GKMWUZZXHNTHJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)NCC1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccccc3)n2)CC1
InChIKey: OVIFQARAMRSWDI-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 446.57, ALogP 5.33, HBA 4, HBD 1, PSA 58.12, QED 0.58
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CC4(CC3=O)CN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1
InChIKey: ZFSSVOYZNBIKSB-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.62, ALogP 3.75, HBA 9, HBD 1, PSA 133.81, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RDZZBPHZWCRITM-QRFRQXIXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): CC1(N)CCN(c2cnc3nc(Sc4cccn5nccc45)ccc3n2)CC1
InChIKey: TWNUZAYFKPTMKX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.5, ALogP 3.14, HBA 8, HBD 1, PSA 85.23, QED 0.57
Compound (SMILES): COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl
InChIKey: VQEKQYLTAIVCBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 450.56, ALogP 2.97, HBA 8, HBD 3, PSA 113.02, QED 0.51
Compound (SMILES): Clc1ccc2c(c1)C=CC1(CCNCC1)O2
InChIKey: ZWFAUSYYYCPFKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.71, ALogP 2.87, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)nc1
InChIKey: YSCAFGPFKLJWHV-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 625.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.42, ALogP 3.17, HBA 5, HBD 3, PSA 117.42, QED 0.56
Compound (SMILES): CC1Cc2cc(CNC(=O)N(Cc3ccc(F)cc3)C3CCN(C)CC3)ccc2O1
InChIKey: OOLXIJFXUSEQJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from postmortem human brain membrane homogenate 5-HT2A receptor incubated for 120 mins by microbeta liquid scintillation counter analysis
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 411.52, ALogP 3.96, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Cn1nc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)c2ccccc21
InChIKey: PBIXVZCWTPVAOI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 494.34, ALogP 4.6, HBA 7, HBD 2, PSA 102.04, QED 0.38
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COCc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: KDGDRUMYTTZOAK-DYESRHJHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 66020 nM (pChEMBL 4.179999828338623)
Descriptors: MW 553.82, ALogP 3.95, HBA 6, HBD 2, PSA 109.08, QED 0.48
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(cnn3C)c2)C(=O)N1C
InChIKey: QKJVKBQUUQVOCF-FNTDYBJHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 407.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1C
InChIKey: GGGFZHMOYHLYJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 510.99, ALogP 5.39, HBA 9, HBD 1, PSA 109.56, QED 0.33
Compound (SMILES): Cc1ccc(CCCCCC[C@@H](O)[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1.Cl
InChIKey: DGTKNOYNNCJQFV-HICYURJWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.46, ALogP 0.9, HBA 5, HBD 5, PSA 92.95, QED 0.43
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: HQUGLIGIMFZNHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 579.13, ALogP 4.64, HBA 4, HBD 2, PSA 129.58, QED 0.34
Compound (SMILES): Cn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: KCEBPFZRMWPFAH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.32, ALogP 1.1, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4CC5(CNC5)C4)nc4ccccc4c32)c1
InChIKey: OFIKTWODJIOROT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.9, ALogP 4.3, HBA 4, HBD 1, PSA 33.09, QED 0.57
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CC#N
InChIKey: DDJSPNPQPSXXBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.45, ALogP 1.83, HBA 8, HBD 1, PSA 85.9, QED 0.84
Compound (SMILES): COc1cccc2c3c(oc12)CN(C/C=C/COc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: OILMBPPIBYTUES-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 416.48, ALogP 4.28, HBA 5, HBD 1, PSA 67.7, QED 0.48
Compound (SMILES): Fc1ccc(CCC(c2ccc(F)cc2)n2cncn2)cc1
InChIKey: QZSBLJIDCNPRBH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.32, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: QEKKUXQOPNDWEP-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 503.44, ALogP 1.69, HBA 10, HBD 4, PSA 153.34, QED 0.33