lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OCCN2CC3C(C2)C3(F)F)cc1
InChIKey: VQUKMZBIQNXSEV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.6, ALogP 8.06, HBA 5, HBD 1, PSA 50.38, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC.Cl
InChIKey: MGBVNDUTHSYBNT-VVDJBGIMSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 773.18, ALogP 9.11, HBA 10, HBD 3, PSA 154.25, QED 0.03
Compound (SMILES): Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccc4)cn(C)c3=O)cc2nc1N
InChIKey: NTZXHXWUPUOJKN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.47, ALogP 2.95, HBA 6, HBD 1, PSA 86.15, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)c1ccnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)c1
InChIKey: RFCPQXPQIFCVHE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.66, ALogP 5, HBA 6, HBD 2, PSA 118.37, QED 0.34
Compound (SMILES): NC(=O)c1cccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: VJLDHXMZGSRNQI-UESMQBDISA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.55, ALogP -1.06, HBA 12, HBD 6, PSA 228.96, QED 0.18
Compound (SMILES): NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MFCVOLWLNXXQFY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 320.81, ALogP 2.55, HBA 4, HBD 3, PSA 79.6, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cccc(Br)c5)ccc4=O)cc3c2)cn1
InChIKey: OYCAVVQVWOOTGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 486.37, ALogP 4.86, HBA 6, HBD 0, PSA 65.6, QED 0.36
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: KUCRNNAFMQPIED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.58, ALogP 5.93, HBA 4, HBD 3, PSA 70.59, QED 0.17
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCc2cccc(Br)c2)CC1
InChIKey: JLEDRQFKXCYFCJ-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)P(=O)(OCC)OCC
InChIKey: UDORQAZNJOIXPJ-KXULKXHNSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotinylated EED (unknown origin) assessed as dissociation constant incubated for 120 secs
Measurement: Kd = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 732.75, ALogP 8.69, HBA 8, HBD 2, PSA 129.26, QED 0.07
Compound (SMILES): CC(C)(C)Oc1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: RNRLAOOGPXLMDG-PWYWENMFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1153.48
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(C)C)CC4)cc3n2)cc1
InChIKey: VSOVBWUBBGMCAZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 350.47, ALogP 3.54, HBA 5, HBD 0, PSA 33.01, QED 0.72
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C)CC2N(C)C1
InChIKey: KLMFUBCMJSPRPY-YJJYDOSJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from rat frontal cortex membrane homogenate D2 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 416.36, ALogP 3.68, HBA 3, HBD 0, PSA 28.48, QED 0.76
Compound (SMILES): NC(=O)c1c(Cl)cccc1/N=C/c1c(F)cccc1Cl
InChIKey: CKDHMQXHUHKDOU-FBCYGCLPSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 311.14, ALogP 3.98, HBA 2, HBD 1, PSA 55.45, QED 0.86
Compound (SMILES): CC(C)CCN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIKey: JOBPKWCCQUXOSX-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 352.48, ALogP 2.67, HBA 5, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SFTNEVBOVBDYEN-HCQDFYHWSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1065.23
Compound (SMILES): CC(C)C1C2=C(Oc3c1c(O)cc1c3C(C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: MIQPMWFBOGXIFA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)NC1CCCC1
InChIKey: XCNQKMHHZNPJGL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.35, ALogP 2.26, HBA 4, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3S(=O)(=O)C2(C)C)cc1
InChIKey: AQQORXHYMJKMLT-RZUBCFFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 502.55, ALogP 1.05, HBA 8, HBD 1, PSA 128.31, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(N)=O)C(=O)NCC(=O)CF
InChIKey: BKUXEGWWVRSBEO-TVBSMLCFSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Covalent inhibition of human recombinant PKAC-alpha assessed as inhibition constant
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 943.14, ALogP 0.31, HBA 12, HBD 10, PSA 332.68, QED 0.03
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: HBAAAVQUHXUWNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 29.54 nM (pChEMBL 7.53000020980835)
Descriptors: MW 877.95, ALogP 5.51, HBA 11, HBD 6, PSA 221.03, QED 0.06
Compound (SMILES): CCc1c(-c2csc(CN3CCN(C(C)=O)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: BFVNJOVCMRJDBU-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 374.51, ALogP 2.88, HBA 5, HBD 1, PSA 69.3, QED 0.82
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1C
InChIKey: HAXOFXKOTPVEAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 419.57, ALogP 5.01, HBA 5, HBD 1, PSA 58.36, QED 0.44
Compound (SMILES): Nc1cc2nc(Nc3ccc(Br)cc3)c(Nc3ccc(Br)cc3)nc2cc1Cl
InChIKey: VNUZCIIEZWXTNE-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as substrate by fluorescence spectrophotometer
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 519.63, ALogP 6.88, HBA 5, HBD 3, PSA 75.86, QED 0.26
Compound (SMILES): O=C(O)CCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RMMJVDSMRGOUOA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal domain of human sEH-H assessed as reduction in fluorescent naphthalene aldehyde formation using PHOME as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every minute for 45 mins by fluorescence based analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 378.56, ALogP 4.85, HBA 2, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: CFOGYMSVKADZJP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 419.49, ALogP 4.64, HBA 4, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1Br
InChIKey: DONFLBPXEFLPQL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14.37 nM (pChEMBL 7.840000152587891)
Descriptors: MW 512.42, ALogP 5.61, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): [11CH3]Oc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: QDINHVYVESYLKG-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1csc(Br)n1)NO
InChIKey: CMOICKYRNDPNQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.24, ALogP 2.09, HBA 5, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3CC(F)(F)F)C2)=C1Cl
InChIKey: YCLDQVCZCCBVAJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2544 nM (pChEMBL 5.590000152587891)
Descriptors: MW 456.78, ALogP 2.98, HBA 6, HBD 1, PSA 84.42, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4cc(C)nc4CC)cc3)ncc2Cl)c1
InChIKey: DMYYYVPFVHRQOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 17.67 nM (pChEMBL 7.75)
Descriptors: MW 488, ALogP 5.86, HBA 7, HBD 3, PSA 96.76, QED 0.26
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)F)cc3)nc2n(CCC)c1=O
InChIKey: IMKFSIAKEAAADR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.43, ALogP 2.03, HBA 7, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): CCCCCn1cc(COc2ccccc2C=O)nn1
InChIKey: CSPULRGMDVGQRO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 18140 nM (pChEMBL 4.739999771118164)
Descriptors: MW 273.34, ALogP 2.86, HBA 5, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2coc3cc(OC(=O)N(C)CC)cc(O)c3c2=O)cc1
InChIKey: YBHZJCYTFRRLBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.45, ALogP 4.07, HBA 7, HBD 1, PSA 109.52, QED 0.64
Compound (SMILES): N#Cc1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)cc1
InChIKey: RYXPSMVJXCUXHW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.85, ALogP 3.84, HBA 5, HBD 1, PSA 87.78, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1
InChIKey: KTMRXEPLLMHUMV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 36.76 nM (pChEMBL 7.429999828338623)
Descriptors: MW 454.54, ALogP 3.8, HBA 8, HBD 2, PSA 87.13, QED 0.42
Compound (SMILES): COC(=O)c1cc(-c2ccnc3[nH]c4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4c23)ccc1Cc1ccccc1
InChIKey: ZSFCCUIJPXQKOA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 7.18, HBA 5, HBD 1, PSA 61.46, QED 0.22
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1
InChIKey: OMERPGYXCPRDKN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 392.84, ALogP 5.34, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccoc2)c1
InChIKey: KGYNDHCZUUPUDB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.49, ALogP 7.37, HBA 7, HBD 2, PSA 75.87, QED 0.26
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccncc2)nc2c1cnn2C(C)C
InChIKey: DJCPQWZBLRFOMD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.54, ALogP 3.95, HBA 6, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): Cc1cc(-n2nc(C(=O)O)cc2O)ccc1Br
InChIKey: HAXQYYLBIPYXCZ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 297.11, ALogP 2.35, HBA 4, HBD 2, PSA 75.35, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CC=C(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIKey: VKMQFEBTOQBTLR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 795.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.55, ALogP 2.38, HBA 6, HBD 3, PSA 136.9, QED 0.59
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CNCCO)c3)c2c1
InChIKey: GETPIVHQEHJVIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: IC50 = 545.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.9, ALogP 4.58, HBA 6, HBD 4, PSA 86.64, QED 0.2
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3cc(F)ccc3OC)cc2c1
InChIKey: HEONRZCTDBNSAL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 359.38, ALogP 3.63, HBA 5, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OCC[C@@H]2C1
InChIKey: NOWLYPAEJMWZEM-OAHLLOKOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 15460 nM (pChEMBL 4.809999942779541)
Descriptors: MW 474.95, ALogP 4.12, HBA 6, HBD 1, PSA 87.24, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(Cc1ccccc1)NC(=O)N2C
InChIKey: UDEMQSSQCBQNLU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using histone-H4 as substrate incubated for 15 mins and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 347.42, ALogP 4.4, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
InChIKey: IJNUZTYJYYUXSD-LMDGVASYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV GT-3a NS3/4A protease
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 853.93, ALogP 5.44, HBA 10, HBD 3, PSA 182.33, QED 0.22
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IYCIBAQZEALBAN-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 9.99 nM (pChEMBL 8)
Descriptors: MW 576.07, ALogP 4, HBA 7, HBD 3, PSA 150.08, QED 0.22
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: QJLVBJOGNOFVAV-LJAQVGFWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 554.69, ALogP 3.63, HBA 4, HBD 2, PSA 98.82, QED 0.28
Compound (SMILES): CC(=O)OCc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: QIZRIQRYAPEIPO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 434.5, ALogP 5.34, HBA 5, HBD 1, PSA 80.76, QED 0.36
Compound (SMILES): CC(C)(C)CC(c1nnnn1CCCC(=O)N1CCc2ccccc2C1)N(Cc1ccccc1)CC(O)CC(=O)[O-].[Na+]
InChIKey: KOKUTLNBXAGQOE-UHFFFAOYSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 562.72, ALogP 3.85, HBA 8, HBD 2, PSA 124.68, QED 0.32
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CNC(=O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XKONQDZYNDBPBD-SUMWQHHRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.54, ALogP 1.66, HBA 7, HBD 3, PSA 134.72, QED 0.52
Compound (SMILES): O=c1cc(CC2CCCCC2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: FCHRJUHUDIEMOK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 2, PSA 75.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIKey: RCQUCWWKJWPZAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 536.66, ALogP 4.5, HBA 8, HBD 1, PSA 83.36, QED 0.34
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccc3)C2=O)cc1
InChIKey: NMVCSCMUQUCKBT-RCCKNPSSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.5, ALogP 4.87, HBA 3, HBD 2, PSA 75.43, QED 0.45
Compound (SMILES): C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CN2CCN(CCC)CC2=O)c(C)c1
InChIKey: WEDVTPXSTREZFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 450.58, ALogP 3.13, HBA 5, HBD 0, PSA 65.98, QED 0.52
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CCC(Nc5nnc(N)s5)CC4)nn3)nn2)cc1
InChIKey: HTTAZCOQSFBVQB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.64, ALogP 2.51, HBA 12, HBD 3, PSA 152.66, QED 0.3
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1)C1CC1
InChIKey: TYVQJCSBHJOJCN-UGSOOPFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 24.65 nM (pChEMBL 7.610000133514404)
Descriptors: MW 576.99, ALogP 4.51, HBA 9, HBD 3, PSA 126.72, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1
InChIKey: WLXLBNHWWYEQCG-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) expressed in Escherichia coli BL21 codon plus cells by isothermal titration calorimetry
Measurement: Kd = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 670.72, ALogP 3.84, HBA 9, HBD 2, PSA 177.05, QED 0.19
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
InChIKey: KZSGDXTWOYBDNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6697 nM (pChEMBL 5.170000076293945)
Descriptors: MW 601.75, ALogP 5.66, HBA 9, HBD 1, PSA 132.84, QED 0.11
Compound (SMILES): CC(C)c1ncc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: QLZFYULSUWJNSF-YSHIBNCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.58, ALogP 3.16, HBA 9, HBD 3, PSA 110.53, QED 0.51
Compound (SMILES): C/C=C/[S+]([O-])SC1SC(O)C(C)C1C
InChIKey: UJWHINCSLZQYTB-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate assessed as PGH2 level preincubated for 5 mins followed by substrate addition and measured after 1 min by UHPLC-MS/MS analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 252.43, ALogP 2.58, HBA 4, HBD 1, PSA 43.29, QED 0.62
Compound (SMILES): C[C@@H]1O[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZYWNMRPOYLXAAW-HTUCIKCGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 2324 nM (pChEMBL 5.630000114440918)
Descriptors: MW 267.28, ALogP -0.76, HBA 5, HBD 4, PSA 99.02, QED 0.56
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(C)C(C)N)C3)c12
InChIKey: PAMTZCQKOVUNOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.51, ALogP 3.67, HBA 8, HBD 3, PSA 117.87, QED 0.4
Compound (SMILES): N#Cc1cccc(CNc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: QTRFDOFMNXDTHX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 325.38, ALogP 4.11, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(=O)CSC4=NCCS4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: RYXXKLMOVNWLGY-NRFANRHFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 461.52, ALogP 2.94, HBA 10, HBD 3, PSA 133.49, QED 0.46
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Cl)c(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)n4)ncc3F)cc2n1C(C)C
InChIKey: ZOCBTZIMNNTWDS-YVGXBJCXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 618.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CJSCFEBBGAGVJI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human HEK-293T cells using fluorescent peptide Ac-KGLGK(Ac)-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.54, ALogP 3.76, HBA 4, HBD 2, PSA 55.81, QED 0.46
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)CCC(=O)O)cc2)c2cc[nH]c2n1
InChIKey: XEDNBDZNGSCZLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 341.33, ALogP 2.14, HBA 6, HBD 4, PSA 143.22, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C(=O)Cc1ccccc1)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: MSLQPABJZUQBQC-GIWBLDEGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.63, ALogP 1.57, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: JCWCHNXIXUOXCT-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 363.44, ALogP 4.81, HBA 5, HBD 2, PSA 86.01, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc(CN)cc2)c1-c1ccc(C#N)cc1
InChIKey: VDIASFAQDJQIPM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 288.35, ALogP 3.08, HBA 4, HBD 1, PSA 67.63, QED 0.8
Compound (SMILES): COCCNC(=O)[C@H]1CC[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)CC1
InChIKey: IWVVZFQJAAIFCX-JCNLHEQBSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.42, ALogP 3.86, HBA 8, HBD 2, PSA 106.85, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: VHOOYEKZHGHINH-RVXWVPLUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.42, ALogP -0.07, HBA 12, HBD 4, PSA 208.62, QED 0.25
Compound (SMILES): CCN(CC)CC.Cc1ccc2c(Br)cc3c(c2c1)NC(=O)CC(=O)N3c1cccc(-c2noc(=S)[nH]2)c1
InChIKey: MJRYRNMKBKIBRI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 495.36, ALogP 5.63, HBA 5, HBD 2, PSA 91.23, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCC[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: UXSHRVWFLXSVKK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 461.6, ALogP 3.59, HBA 5, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccc4)coc3=O)cc2nc1N
InChIKey: WHZDHZUNFCOZFX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.43, ALogP 3.21, HBA 6, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1CC1
InChIKey: GXSYRAHYTOZOPD-DQKXXYJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 595.72, ALogP 2.16, HBA 6, HBD 6, PSA 162.65, QED 0.17
Compound (SMILES): C[C@H]1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: BBIACINZYUBHFF-FPTDNZKUSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 531.01, ALogP 5.18, HBA 8, HBD 2, PSA 84.31, QED 0.48
Compound (SMILES): [11CH3]Oc1ccc(Cc2ccncc2)nc1-c1cccc(Cl)c1
InChIKey: NEGSJTRKFMSQMR-BJUDXGSMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 310.78, ALogP 4.4, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1cc2nc3c(c(N4CCOCC4)c2cc1OC)CCCC3
InChIKey: XAPKYBVMPJHUOI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 328.41, ALogP 2.97, HBA 5, HBD 0, PSA 43.82, QED 0.87
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIKey: VJZGWPGLDBLBQW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.54, ALogP 2.78, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: XYXJLVVKIBEGES-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.42, ALogP 4.62, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DBKQEJXLNOLMCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.44, ALogP 4.09, HBA 7, HBD 2, PSA 98.5, QED 0.47
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1cc3cc(Br)ccc3o1)C(=O)N2
InChIKey: OOWQXKMJEAHJBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.22, ALogP 3.29, HBA 5, HBD 2, PSA 92.93, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: FCXDVFYZEXPJAD-NPUFCJHKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1397.56
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccc(C)cc1
InChIKey: KNVGYTVGTDDCPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.55, ALogP 4.8, HBA 4, HBD 2, PSA 68.02, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(Oc3ccc(N)nc3)c2)cc1
InChIKey: QNMKUMYTAAVAIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 205.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 334.38, ALogP 4.41, HBA 4, HBD 3, PSA 89.27, QED 0.66
Compound (SMILES): Cc1cc2c(F)c(Oc3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)ccc2[nH]1
InChIKey: JTYHLVHIGVKOAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 413.43, ALogP 3.59, HBA 6, HBD 3, PSA 122.99, QED 0.46
Compound (SMILES): CC(C)CN(Cc1csc(COc2ccc(F)cc2)n1)C(=O)c1ccc2c(c1)OCO2
InChIKey: HFRZJOXEZTXXPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.51, ALogP 4.89, HBA 6, HBD 0, PSA 60.89, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc(CN4CCCCC4)cc3)cc2C1=O
InChIKey: HTJDDZPMJOPDOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 594.72, ALogP 5.15, HBA 7, HBD 1, PSA 83.36, QED 0.31
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-MRVWCRGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4cccnc34)CC2)nc2ccccn12
InChIKey: XKFTZAKZMPILFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 430.56, ALogP 3.43, HBA 7, HBD 0, PSA 58.67, QED 0.4
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCCCCCCNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DELOJSXVQMABAD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 662.85, ALogP 4.85, HBA 8, HBD 8, PSA 236.84, QED 0.06
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N1CCc2ccccc21
InChIKey: BCFNGXXTLZYSDV-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.57, ALogP 5.16, HBA 5, HBD 2, PSA 76.9, QED 0.53
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: TVGDFUTTWNAYMD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 391.36, ALogP 0.63, HBA 7, HBD 4, PSA 158.07, QED 0.46
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/C=C/c3ccccc3)c2)c2c(=O)[nH]cnc21
InChIKey: KAMXBYWFCGHTBS-OYZPYISSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.53, ALogP 4.64, HBA 6, HBD 2, PSA 116.46, QED 0.25
Compound (SMILES): C[C@@H]1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: BBIACINZYUBHFF-PEBXRYMYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 531.01, ALogP 5.18, HBA 8, HBD 2, PSA 84.31, QED 0.48
Compound (SMILES): CN1CCCN(c2cnc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIKey: RAPZVVBHTMJSSW-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 585.54, ALogP 5.47, HBA 8, HBD 1, PSA 94.92, QED 0.37