lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4cnc5ccccc5c4)cc(c23)C1=O
InChIKey: MRHICSIZALJUIK-MZKCMCNWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 640.6, ALogP 4.38, HBA 11, HBD 2, PSA 162.09, QED 0.26
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3cccc4ccccc34)c(N)n2)CC1
InChIKey: XHAYXFWZTCCUQE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 2.78, HBA 6, HBD 3, PSA 110.16, QED 0.65
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)c2cnn(-c3ccc(C)cc3)c2)[C@H]1NC(C)=O
InChIKey: KNQVYMFNKCVEFR-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus A/H3N2 neuraminidase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 468.55, ALogP 2.77, HBA 6, HBD 3, PSA 122.55, QED 0.52
Compound (SMILES): CC[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: MSEUXDURDLCFJP-PMLDDLBZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CN(CC1CCCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: RFFRQJPCXJLRPS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 337.43, ALogP 3.14, HBA 5, HBD 2, PSA 77.93, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)Oc1oc(-c2ccccc2)nc1CCCN/C(N)=N/[N+](=O)[O-]
InChIKey: XQJQVNRNTPXDMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using N-Benzoyl-L-Phe-L-Val-L-Arg-p-nitroanilide.HCl as substrate measured for 1 to 2 mins by absorbance based analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 389.41, ALogP 2.32, HBA 6, HBD 2, PSA 145.88, QED 0.18
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4cccnc4)cc4ccccc43)CC2)CC1
InChIKey: QTTZYJWQRRKUIV-WZJNIGMMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 458.65, ALogP 5.82, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OCCF)cc3)ncn2)ccc1F
InChIKey: LFPCMFKRSZMPFZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.45, ALogP 3.13, HBA 5, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCNCC23CC(F)(C2)C3)[C@@H](O)[C@H]1O
InChIKey: MVLFLMHSGIIITI-NFMAGSQXSA-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 nM (pChEMBL 8.222000122070312)
Descriptors: MW 496.38, ALogP 2.21, HBA 8, HBD 4, PSA 118.45, QED 0.33
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCNC(=O)/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIKey: HQDPAMBWRBFJAV-FMIVXFBMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 568.11, ALogP 6.25, HBA 6, HBD 3, PSA 113.69, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccc(Cl)cc1)CC2
InChIKey: FSDDTTIZMYLYIT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 690.63, ALogP 9.13, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: OPMMDDYNUAUCBU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Nc1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)s2)cc1
InChIKey: HEWNWIMPOACEEC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 187.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 411.88, ALogP 2.95, HBA 8, HBD 2, PSA 111.61, QED 0.49
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CNCCN)cc2C1=O
InChIKey: RLHPIGKLQXBSBK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 912.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.47, ALogP 3.51, HBA 4, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)cc(F)c1)c1cc2c(s1)OCCn1nccc1-2
InChIKey: ZJFOEHNDCMXKFE-KPVRICSOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.48, ALogP 3.16, HBA 6, HBD 2, PSA 68.18, QED 0.67
Compound (SMILES): CC(C)(Oc1c(F)cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1F)C(=O)O
InChIKey: HWJBRLMVTRKDBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 472.37, ALogP 4.19, HBA 4, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): C[C@@](O)(C(=O)NC12CC(NC3=CC(=O)c4ncccc4C3=O)(C1)C2)C(F)(F)F
InChIKey: SRYBOQXSPQGCML-KLAILNCOSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.34, ALogP 1.04, HBA 6, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): C[C@H]1C[C@H](O)[C@@H](OCc2cc(O)cc(Cl)c2O)C[C@H]1O
InChIKey: HXWUGAGAQKSORM-GZFGJDTESA-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 beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.75, ALogP 1.79, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(NC(C)=O)cc1
InChIKey: BKWIQGROOGVOLF-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 477.55, ALogP 2.52, HBA 9, HBD 2, PSA 119.08, QED 0.39
Compound (SMILES): C#Cc1cccc(C(N)CNc2nc(NC(C)(C)C)c3cnn(C)c3n2)c1
InChIKey: IRHKAGQLYOBQKY-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 363.47, ALogP 2.67, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CC1(c2ccc(Nc3ncnc4sccc34)cc2)COC1
InChIKey: ISWQNHXUCXVSJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.38, ALogP 3.72, HBA 5, HBD 1, PSA 47.04, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: XAZJKMBKQRTWRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 494.34, ALogP 5.47, HBA 4, HBD 4, PSA 115.98, QED 0.28
Compound (SMILES): CN(C)CCNC(=O)N1CCc2cc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4c3)ccc21
InChIKey: LMSQCJHKQRQVPR-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.64, ALogP 3.7, HBA 6, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): O=C(NC1CSC1)c1ncnn2cccc12
InChIKey: DUUYAUMCJLSIJQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 234.28, ALogP 0.57, HBA 5, HBD 1, PSA 59.29, QED 0.83
Compound (SMILES): CC(=O)c1cccc(Cc2cc3ccccc3[nH]c2=O)c1
InChIKey: GIJYPNWIYVWNPU-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of recombinant IL4I1 (unknown origin) assessed as reduction in H2O2 production preincubated for 4 hrs followed by Phe/Tyr/Trp addition measured after 120 mins by fluorescence based analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 277.32, ALogP 3.32, HBA 2, HBD 1, PSA 49.93, QED 0.75
Compound (SMILES): O=c1nc2sc3ccccc3n2c2ncccc12
InChIKey: MXESMWXWOKCZLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylcholine as substrate preincubated for 5 mins followed by substrate addition measured Ellmans method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 253.29, ALogP 2.46, HBA 5, HBD 0, PSA 47.26, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: OUSNFUVOVTUYBN-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 2.99, HBA 5, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): FC1(F)CC(CNCc2ccc3nc(Cn4cc(-c5cc(Br)cc6[nH]ncc56)nn4)cn3c2)C1
InChIKey: IMWQMRUUWWPDRE-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 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.38, ALogP 4.41, HBA 7, HBD 2, PSA 88.72, QED 0.33
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c2ccn3Cc2ccccc2)CC1
InChIKey: MEFYEZBBLMKYLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.56, ALogP 3.09, HBA 6, HBD 1, PSA 63.73, QED 0.54
Compound (SMILES): O=C(Cc1cccc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cccnc2)cc1
InChIKey: BZKVKSZYEHQVRX-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 408.48, ALogP 3.23, HBA 5, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): CC(=O)Nc1cc2c(cn1)c(C)nn2-c1nc(C2CCOC2)c(C)s1
InChIKey: DELSQYVOWCRXAH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 JH2 domain (575 to 876 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 357.44, ALogP 2.96, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(CNc2ccc(C(=O)Nc3cccc(OP(=O)(O)O)c3)cc2CC2CCCCC2)c1
InChIKey: GMYRINUAHRGGBQ-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 657.66, ALogP 7.13, HBA 7, HBD 5, PSA 155.45, QED 0.11
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c[nH]c(-c4ccc(OCCN5CCOCC5)cc4Cl)n3)cc2)no1
InChIKey: HMULIDZBSWUPBH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 565.07, ALogP 6.04, HBA 7, HBD 3, PSA 117.54, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4cccc5cccnc45)cc(c23)C1=O
InChIKey: OJPCGYCPAUSKSI-DMSZPBELSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 640.6, ALogP 4.38, HBA 11, HBD 2, PSA 162.09, QED 0.26
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: WCADKSZGFPCMHL-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 572.4, ALogP 0.87, HBA 12, HBD 3, PSA 185.84, QED 0.26
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2csc3cnccc23)s1
InChIKey: ZJRXTBKOAWUDFK-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.46, ALogP 3.78, HBA 8, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc4[nH]nc(-c5ccoc5)c4c3)ccc21
InChIKey: CNTLHMWSXPLZHV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.37, ALogP 3.96, HBA 5, HBD 2, PSA 88.74, QED 0.51
Compound (SMILES): COc1nnc(NC(=O)c2nnc(C)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: JHLVWXFIWMOKBN-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.83, ALogP 2.62, HBA 9, HBD 1, PSA 112.01, QED 0.66
Compound (SMILES): CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1
InChIKey: JXACCOKEEPXHCF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Activation of PDE4D5 (unknown origin)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.72, ALogP 4.92, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCn1ccc2cccc(C(Cc3cccc(Cl)c3)n3ccnc3)c21
InChIKey: WSEGFLPZCVCFAB-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 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.87, ALogP 5.34, HBA 3, HBD 0, PSA 22.75, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccc(C)cc1)CC2
InChIKey: CCMKXKOHCAFMAT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 670.21, ALogP 8.79, HBA 5, HBD 1, PSA 72.8, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3c2)cc1OC
InChIKey: HQBKMRFWQCSEJP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.54, ALogP 5.07, HBA 5, HBD 1, PSA 73.02, QED 0.42
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(F)c1
InChIKey: YSSAWFZYJXYMDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 370.32, ALogP 2.59, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): C[C@H](Oc1cc(NC(=O)N2CCCC2CO)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: XPRQPIDTXQIGHH-PXYINDEMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 521.87, ALogP 5.19, HBA 4, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): Oc1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIKey: HDHILQAFPKWOQZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): CN(C)CCN1CCN(c2ncccc2C2Nc3ccccc3-n3cccc32)CC1
InChIKey: UNLQHYUTZZFLQS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of recombinant SIRT6 (unknown origin) deacetylase activity using fluoro peptide as substrate by microplate reader analysis
Measurement: EC50 = 48750 nM (pChEMBL 4.309999942779541)
Descriptors: MW 402.55, ALogP 3.07, HBA 6, HBD 1, PSA 39.57, QED 0.71
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-c4sc(NS(C)(=O)=O)nc4-c4ccc(F)cc4)n3)ccc21
InChIKey: ZYVUTHNDERYLND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 551.67, ALogP 5.04, HBA 9, HBD 2, PSA 105.04, QED 0.26
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C)cc3)c2)cc1
InChIKey: OZENQGIDPXJUAF-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.46, ALogP 5, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): C[C@@H]1[C@@H](OC(=O)C(C)(C)c2cccnc2)C[C@H]2C[C@@H]1C2(C)C
InChIKey: OGLBWWJBMOOWAU-UKMLZYKCSA-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 = 29991.63 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(-c3ccnc(C(F)(F)F)c3)cc2O1
InChIKey: RXBNTXIOQRARGC-UHFFFAOYSA-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 495.46, ALogP 5.37, HBA 7, HBD 2, PSA 116.16, QED 0.39
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(C(=O)O)ccc3n2Cc2ccccc2)c(Cl)c1Cl
InChIKey: WUHNFTJARMVSSI-DAFNUICNSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 460.34, ALogP 5.13, HBA 4, HBD 2, PSA 87.45, QED 0.44
Compound (SMILES): Cc1nn2cc1CN(C)N1CC(CNC(=O)c3nn(C)c4ccc(cc34)Nc3nccc-2n3)C1
InChIKey: VOYRHUYGKAQNSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 458.53, ALogP 1.62, HBA 10, HBD 2, PSA 109.03, QED 0.41
Compound (SMILES): C=C(C)C(=O)Nc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: PRRUUMMLEYJSCB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 480.61, ALogP 3.75, HBA 5, HBD 3, PSA 103.53, QED 0.5
Compound (SMILES): CCOC(=O)COC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: KNCJUAXNLWNDNC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 303.36, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CC1(O)CCCc2oc(S(=O)(=O)NC(=O)Nc3c4c(c(Br)c5c3CCC5)CCC4)cc21
InChIKey: DBXJWSWSVMZWQB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDM cells assessed as reduction in IL-1beta production measured after 3 hrs
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.42, ALogP 4.07, HBA 5, HBD 3, PSA 108.64, QED 0.58
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(-c3nc(-c4ccccc4)no3)c2)cc1
InChIKey: DBKKKHDMYSGBDG-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 385.42, ALogP 4.73, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): COc1cccc(Cn2cnn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1
InChIKey: RORQYKTXFQRTGG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL, assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 347.38, ALogP 2.48, HBA 6, HBD 1, PSA 77.73, QED 0.6
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cccc(-c4nncn4C4CC4)n3)c(=O)[nH]c21
InChIKey: UXGBYSAXMQFMOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 488.89 nM (pChEMBL 6.309999942779541)
Descriptors: MW 444.38, ALogP 2.52, HBA 8, HBD 2, PSA 123.38, QED 0.5
Compound (SMILES): O=c1onc(Cc2c(F)cccc2Cl)n1CC1CC2CCC1C2
InChIKey: LKFIMKCNAQXADF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 336.79, ALogP 3.66, HBA 4, HBD 0, PSA 48.03, QED 0.86
Compound (SMILES): O=C(O)Cc1cc(=O)oc2c(O)c(O)ccc12
InChIKey: LNRFNPKOQGRTFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of N-terminal 6-his-tagged HIV-1 reverse transcriptase RNase H (427 to 560 residues) transformed in Escherichia coli B21 (DE3) at pH 7.4 incubated for 4 hrs
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 236.18, ALogP 0.83, HBA 5, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): N#Cc1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: AWYVYWBSBNLIOO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 224.2, ALogP 2.03, HBA 4, HBD 0, PSA 73.36, QED 0.74
Compound (SMILES): CC(C)[C@H](C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: UYBAWWBSLCMPMV-BBRMVZONSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.47, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
InChIKey: AIMOXHJWCAPVJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 7761 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.62, ALogP 4.73, HBA 8, HBD 1, PSA 70.07, QED 0.45
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)NCc1ccc2ccccc2c1
InChIKey: DBEBRJUVIOOYBH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 567.65, ALogP 4.17, HBA 8, HBD 3, PSA 146.16, QED 0.22
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(N)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: WNQHVGYFQUHRNW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human N-terminal His-tagged aurora A assessed as inhibition constant incubated for 15 mins using Histone H3 as substrate in presence [gamma32P]-ATP by scintillation counter method
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 465.59, ALogP 2.75, HBA 9, HBD 4, PSA 128.09, QED 0.31
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CCC2
InChIKey: JDKMRKMCCKTSFL-STQMWFEESA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 89.55 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.44, ALogP 3.19, HBA 5, HBD 1, PSA 69.56, QED 0.85
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)CC3CCNCC3)CCN42)c1C(F)(F)F
InChIKey: RIBGRLALALYSEN-SFTDATJTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 689.18, ALogP 4.53, HBA 10, HBD 2, PSA 121.97, QED 0.38
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(O)c(Cl)c2)n2cnnc2)cc1
InChIKey: RKPMTPBUITUJPL-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 = 0.3899 nM (pChEMBL 9.40999984741211)
Descriptors: MW 353.81, ALogP 3.41, HBA 6, HBD 1, PSA 77.97, QED 0.73
Compound (SMILES): Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: QNWARURWFRZNNO-WDZFZDKYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.37, ALogP 1.97, HBA 7, HBD 2, PSA 84.2, QED 0.71
Compound (SMILES): N#Cc1ccc2cc1CCCCOc1ccccc1[C@@H](CO)Nc1nc(ncc1-c1cnn(C3CCNCC3)c1)N2
InChIKey: BQRDIEUIHZRWEL-MUUNZHRXSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 550.67, ALogP 4.74, HBA 10, HBD 4, PSA 132.94, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: BQHGWSAVMQWHGI-RDAIJIBISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1105.16
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCCN(C)CC(F)(F)F)s1
InChIKey: VDXZVHGSWHADPN-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 516.93, ALogP 4.09, HBA 9, HBD 1, PSA 102.36, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSSCCN1C(=O)c2ccccc2C1=O
InChIKey: OOVODYBFEYYJCA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 2.96, HBA 6, HBD 0, PSA 74.76, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/C2CCNC2)[C@@H](O)[C@H]1O
InChIKey: XOOCXXDKKKMECD-KKCXERKUSA-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 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.27, ALogP 0.56, HBA 8, HBD 4, PSA 118.45, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc([C@H]3CC34CCN(c3nc(OCc5ccc(Cl)cc5F)ncc3F)CC4)n(CC3CC3)c2c1
InChIKey: XCIBLAYPZMWCCO-OAQYLSRUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 580.04, ALogP 6.22, HBA 7, HBD 1, PSA 93.37, QED 0.26
Compound (SMILES): COc1cccc(-c2ccc3[nH]c(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3c2)c1
InChIKey: GAIHXLPNVGTBQX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.52, ALogP 5.06, HBA 4, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@H]1c1ccccc1Cl
InChIKey: FIFDRKQUUFSAMQ-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2cncc(C(N)=O)c2)cc1F
InChIKey: TZXNUMVMAQVSHH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 1.86, HBA 3, HBD 1, PSA 79.77, QED 0.87
Compound (SMILES): Cc1ccc(CNc2nc(NC(C)CN)nc3c2cnn3C)cc1Cl
InChIKey: BOCPAGPZAJINBV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6563 nM (pChEMBL 5.179999828338623)
Descriptors: MW 359.87, ALogP 2.7, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc2cnccc2c1)c1ccccc1
InChIKey: HLVPQADGNKJBHA-VQHVLOKHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: IGKKGXSAFNYDJM-SOXWOFOGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus Oocytes in presence of acetylcholine by Voltage-clamp recording
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1299.59
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c3c2CCCC3)c1
InChIKey: YYUZFHRZENFVJH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.79, ALogP 3.47, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(F)(F)F
InChIKey: INGNXEWOKOIRQS-IHRRRGAJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.42, ALogP 1.54, HBA 4, HBD 3, PSA 111.09, QED 0.6
Compound (SMILES): COc1ncc(-c2cn3c(-c4cn(CCN5CCN(C)CC5)nn4)cnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HQGOPQCLPAKKCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 610.65, ALogP 2.38, HBA 12, HBD 1, PSA 135.67, QED 0.27
Compound (SMILES): N#Cc1cn(C2CCCC2)c2ccc(NC(=O)c3ccc4[nH]cnc4c3)cc12
InChIKey: CVWANEQMPMESDC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as reduction in uric acid formation preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.43, ALogP 4.76, HBA 4, HBD 2, PSA 86.5, QED 0.55
Compound (SMILES): O=C1N/C(=N\c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: SMQDMUJQSUPOLB-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.8, ALogP 3.46, HBA 6, HBD 2, PSA 113.7, QED 0.45
Compound (SMILES): O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@@H]1O
InChIKey: YXCQDXVICCQMBX-FKQYMORYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.3, ALogP 2.88, HBA 7, HBD 3, PSA 96.09, QED 0.55
Compound (SMILES): Clc1ccc(COc2cccc(CNCc3cccnc3)c2)cc1
InChIKey: HDWAWUJEQQVUNN-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Cc1ccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)cc1
InChIKey: IVXVCHCRQXBOLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 14226 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.61, ALogP 5.19, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): CCCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: XJCSANDVNPLEFQ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.53, ALogP 6.45, HBA 6, HBD 1, PSA 109.94, QED 0.25
Compound (SMILES): COc1ccc(COc2ccc(CNCc3ccccc3)cc2)cc1
InChIKey: JWFKBVQOVAAXOB-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 333.43, ALogP 4.56, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCCCCCOP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: VHKCISWAGCWSQS-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 420.47, ALogP 6.37, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cnccn2)CC1)c1c(F)cccc1Cl
InChIKey: BGMBAFMPQVRAAD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.96, ALogP 4.68, HBA 7, HBD 1, PSA 80.24, QED 0.47