lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(N)cc2F)CC1
InChIKey: GOPUCAPKOUZKPS-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 fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 209.27, ALogP 1.16, HBA 3, HBD 1, PSA 32.5, QED 0.7
Compound (SMILES): O=C1c2ccc(-c3cnc4cc(OCCN5CCOCC5)ccn34)cc2CCN1CC(F)(F)F
InChIKey: QWCJHJCRWBXTSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.48, ALogP 3.27, HBA 6, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2F)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: FHHRPHXUZSQWAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.48, ALogP 4, HBA 7, HBD 4, PSA 124.69, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1Cl
InChIKey: CTPPCSXPANIXLH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.85, ALogP 3.46, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC4CCCC4)CC[C@H]3[C@H]12
InChIKey: UOURJKGVXJTLGE-WTZIRUNOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 504.75, ALogP 5.75, HBA 5, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2C(F)(F)F)c2ccccc21
InChIKey: YETCUDGHQDLIRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.61, ALogP 5.57, HBA 8, HBD 1, PSA 85.05, QED 0.27
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: HKWNDVCJTVEHHD-PILWDZAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.5, ALogP 2.1, HBA 5, HBD 2, PSA 111.53, QED 0.61
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: KYVYDOHLJAWOLY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.62, ALogP 5, HBA 8, HBD 4, PSA 111.44, QED 0.25
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2Cl)on1
InChIKey: XQVOPMWSNQHNGI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.75, ALogP 3.37, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)cc3)c12
InChIKey: UJZFDFLPALSEBP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.52, ALogP 4.71, HBA 6, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): CC[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccccc1
InChIKey: TUHANXYDUAGJBK-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 327.41, ALogP 2.73, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)s1
InChIKey: MCAYJBHRKSXYBR-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.5, ALogP 5.23, HBA 6, HBD 2, PSA 96.55, QED 0.34
Compound (SMILES): CN1CCC[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: HMABXZUBNVAHQP-NRULZZDXSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP -0.76, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)c1cccs1
InChIKey: WEZVCQCZDDYJLD-ZDUSSCGKSA-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 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 357.46, ALogP 3.18, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)s2)cc1
InChIKey: ROGQQVPGEQAKOA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human 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 = 296.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 474.96, ALogP 2.77, HBA 9, HBD 1, PSA 119.73, QED 0.46
Compound (SMILES): Cn1ncc2c(NC34CC(C3)C4)nc(NCC(N)c3ccccc3)nc21
InChIKey: ILOHMHQIMOGVKP-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.44, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cc(C(=O)NS(C)(=O)=O)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: HYEVBMMMXMVSJS-QFIPXVFZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 615.55, ALogP 4.64, HBA 5, HBD 2, PSA 112.65, QED 0.38
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)oc12
InChIKey: QIOWIQVPCVZKOF-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 99.3 nM (pChEMBL 7)
Descriptors: MW 387.52, ALogP 4.14, HBA 4, HBD 2, PSA 66.74, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccnc1)OCCCCC1CCN(C(=O)c2ccc(N(CCCl)CCCl)cc2)CC1
InChIKey: HPRYVFGEVIDJTN-IZZDOVSWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT preincubated for 5 mins followed by NAM addition measured for 15 mins by fluorescence based assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 532.51, ALogP 5.64, HBA 5, HBD 0, PSA 62.74, QED 0.14
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)c1cc2cccc(F)c2s1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: JJAXNKZXVOYSKN-MCCNGCFQSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 649.75, ALogP 2.98, HBA 8, HBD 4, PSA 155.47, QED 0.23
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(F)(F)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: JNUQAESGHXAITM-SFHVURJKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.91, ALogP 4.4, HBA 8, HBD 2, PSA 84.31, QED 0.49
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)c1ccc(F)cc1)C2(C)C
InChIKey: XEGQQIGWWVFEHJ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 499.59, ALogP 4.92, HBA 5, HBD 1, PSA 74.35, QED 0.43
Compound (SMILES): Cc1c(-c2ccc(CNCCO)cc2)cccc1-c1cccc(-c2nnc(Nc3cccc(CNCCO)c3)o2)c1C
InChIKey: TYIGIVJCORRYSE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 563.7, ALogP 5.59, HBA 8, HBD 5, PSA 115.47, QED 0.12
Compound (SMILES): CCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: VGXPFURVMBGRBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.46, ALogP 6.7, HBA 5, HBD 1, PSA 62.66, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: QSRRCGURRYTUIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 480.64, ALogP 2.12, HBA 7, HBD 2, PSA 104.97, QED 0.61
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(F)nc2)CC1)C(=O)O)C(=O)O
InChIKey: DFLABIUSQPWHCH-MPCSGZOKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [18F]PSMA-1007 from human PSMA expressed in human LNCaP cells by competitive binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1037.06
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2ccccc2)cc(OC)c1OC
InChIKey: XIALBSFHRHQZOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 272.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.55, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CCCCC1
InChIKey: OJGWCDQLDTUSIS-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 426.55, ALogP 3.09, HBA 8, HBD 1, PSA 89.98, QED 0.53
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCC5(CC4)CNC5)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XLKXTLZTNLMGLU-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.55, ALogP -0.32, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@H]3COC4(CC4)C3)s2)cn1
InChIKey: QZAUWQQHXFPCRW-LLVKDONJSA-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 509.92, ALogP 4.51, HBA 9, HBD 1, PSA 108.35, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: XSTRJMHOLBBWNN-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 561.69, ALogP 3.58, HBA 11, HBD 2, PSA 124.78, QED 0.42
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2nc3ccccc3o2)n1
InChIKey: KZASNLFZEDKARC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR incubated for 10 mins in presence of NADPH by absorbance based analysis
Measurement: IC50 = 190.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 330.35, ALogP 2.94, HBA 7, HBD 2, PSA 108.78, QED 0.51
Compound (SMILES): Fc1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: MUDGNMZIFXEYTI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.51, ALogP 3.81, HBA 8, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)c(OC)c2)cn1
InChIKey: GNYFNHUHRVOCLR-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.7, ALogP 2.78, HBA 8, HBD 3, PSA 138.29, QED 0.27
Compound (SMILES): O=S(=O)(NCCCn1ccnc1)c1cccc2cccnc12
InChIKey: MCRGSJBZDUZWKK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of N-terminal his6-tagged human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-AMC as substrate incubated for 60 mins in presence of pyroglutamyl peptidase
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 316.39, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): COCCCCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: FWUNWLXXNJLOOZ-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.4, ALogP 1.06, HBA 8, HBD 3, PSA 108.84, QED 0.36
Compound (SMILES): O=C(Nc1snnc1C(=O)N[C@@H](CN1CCCC1)c1ccc(Cl)cc1)c1cncc(C(F)(F)F)c1
InChIKey: DUDIKZCBZRLLKZ-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 524.96, ALogP 4.42, HBA 7, HBD 2, PSA 100.11, QED 0.47
Compound (SMILES): O=C(O)Cn1nc(Cc2ccccc2Cl)oc1=O
InChIKey: CVIMYIWEZWQKEC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3-dependent pyroptosis in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/ATP-induced cell death pretreated for 4 hrs with LPS followed by incubation with compound for 1 hr and later treated with ATP for 1.5 hrs by LDH assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 268.66, ALogP 1.17, HBA 5, HBD 1, PSA 85.33, QED 0.9
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)c1ccc(Cl)cc1
InChIKey: FASZTMHDMNWQQG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.89, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): NC(=O)CNC(=O)c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: AXPCWXGUMDCTQE-WMLDXEAASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 359.38, ALogP 1.83, HBA 3, HBD 3, PSA 84.22, QED 0.71
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCc2ccccc2)cc1
InChIKey: YRCZMIKRGYDTPD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.63, ALogP 5.91, HBA 6, HBD 2, PSA 68.76, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CN(CCCCN(CCCCC1(O)CC1)CCCCC1(O)CC1)CCS2
InChIKey: LSGDCGWYQCFSIJ-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Modulator activity at wild type RyR2 (unknown origin) expressed in HEK293T co-expressed with R-CEPIA1er assessed as decrease in RyR2-mediated calcium leak in presence of calcium chloride by time-lapse fluorescence analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.75, ALogP 5.08, HBA 6, HBD 2, PSA 56.17, QED 0.32
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCc2cc[nH]c2)cc1
InChIKey: NQBMEABGZAEQPD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 444.61, ALogP 5.24, HBA 6, HBD 3, PSA 84.55, QED 0.29
Compound (SMILES): O=C(CCc1ccc[n+]([O-])c1)c1ccc(Cl)cc1
InChIKey: OMDJNVIVLUNMHZ-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 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 261.71, ALogP 2.79, HBA 2, HBD 0, PSA 44.01, QED 0.48
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c1C(=O)N[C@@H](C)c1ccccc1F
InChIKey: RAOZBUGERNTVQA-VIFPVBQESA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 468.34, ALogP 5.35, HBA 5, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C(C)(C)C)c4)c(F)c3)c2cc1OC
InChIKey: RIHBLSMEKMOWQR-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 489.55, ALogP 7.12, HBA 5, HBD 2, PSA 81.71, QED 0.3
Compound (SMILES): Cc1cnc(NCCN2CCOCC2)nc1-c1cnn(CCC#N)c1
InChIKey: DFHODIQMOCATOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.42, ALogP 1.31, HBA 8, HBD 1, PSA 91.89, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)nn2C)cc1Cl
InChIKey: SUONEXFACBQRDX-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.82, ALogP 3.88, HBA 5, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2c(c1)CCO2
InChIKey: IXIORLXRKZGMEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.37, ALogP 3.11, HBA 3, HBD 1, PSA 52.32, QED 0.88
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)CC2)cc1
InChIKey: UIEXUJVHWWIGEV-HOCLYGCPSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 384.44, ALogP 0.6, HBA 5, HBD 2, PSA 125.52, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCCc4ccc(C(F)(F)F)cc4)c3c[n+]1CC2.[Br-]
InChIKey: DFXXOCQZHPVEQS-UHFFFAOYSA-M
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 510.53, ALogP 6.02, HBA 4, HBD 0, PSA 40.8, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cc(OC)cc(OC)c3)nc2C)ccc1OC
InChIKey: QVJVJZYOUALSQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.67, ALogP 4.36, HBA 8, HBD 1, PSA 107.06, QED 0.39
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCNS(C)(=O)=O)CC1
InChIKey: VEULSCPZXFKGIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 580.63, ALogP 3.52, HBA 7, HBD 3, PSA 125.43, QED 0.37
Compound (SMILES): O=C(CSc1nnc2c3nncn3c3ccccc3n12)Nc1ccc(C(=O)Nc2cncs2)cc1
InChIKey: KIOCLXOQRITDEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 by ELISA method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 501.56, ALogP 3.36, HBA 11, HBD 2, PSA 131.47, QED 0.33
Compound (SMILES): O=C(NCc1cn2cc(CNCCC(F)(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: BOJWIXFADTWWGU-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 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 444.42, ALogP 2.31, HBA 7, HBD 2, PSA 92.8, QED 0.43
Compound (SMILES): [O-][n+]1cccc(OCCc2ccc(Cl)cc2)c1
InChIKey: IBFYOAYGFSUDNN-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 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 249.7, ALogP 2.59, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): OB1OCc2ccc(-n3cc(C4CC4)nn3)cc21
InChIKey: IDBAGAFMJQAVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 241.06
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(n2)CCN(S(=O)(=O)CCCO)C3)cc1C#N
InChIKey: ZTCWXJXZKRGAEA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.54, ALogP 2.39, HBA 7, HBD 1, PSA 112.75, QED 0.63
Compound (SMILES): N#Cc1ccc(Cl)cc1-c1ccn(C(CC2CC2)C(=O)Nc2ccc(-c3nnn[nH]3)cc2)c(=O)c1
InChIKey: HSCGKRLZQRDOQU-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.94, ALogP 4.2, HBA 7, HBD 2, PSA 129.35, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCN2CCOCC2)[C@@H](O)[C@H]1O
InChIKey: DCHQJPPCBAVVPV-UPDMOLIWSA-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.35, ALogP 1.06, HBA 9, HBD 3, PSA 118.89, QED 0.43
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3S(=O)(=O)c2ccc(F)cc2)n1
InChIKey: ORQHVURKSCPKMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 471.47, ALogP 3.67, HBA 10, HBD 2, PSA 144.94, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(Cl)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: QEXGPFQIQHBALP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 592.49, ALogP 6.12, HBA 9, HBD 4, PSA 134.67, QED 0.17
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C(=O)c1cc[n+](Cc3ccc(F)cc3)cc1)CC2.[Br-]
InChIKey: DSKLHEFMNMPKDX-UFTMZEDQSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): CC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: VEXQWYGOKQWIGM-YZGZBPNOSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.63, ALogP 4.23, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccc(F)cc5)cc4)c3c2)cc1
InChIKey: BJYDREVZAOVARZ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.59, ALogP 6.18, HBA 4, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): c1cc2[nH]c3nc(NCCCCCCN4CCCC4)nnc3c2cc1N1CCCCC1
InChIKey: POPGUCONQNKJKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 421.59, ALogP 4.56, HBA 6, HBD 2, PSA 72.97, QED 0.49
Compound (SMILES): C=CCCC(=O)N1CCC(CNC(=O)c2ccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: ZHMPLBRVMAKIFF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 658.87, ALogP 5.48, HBA 8, HBD 2, PSA 116.76, QED 0.16
Compound (SMILES): O=C(O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12
InChIKey: VSCDYDUDSRVDAO-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.37, ALogP 5.38, HBA 3, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CCN(C)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: RGWXKYMXEBSYDQ-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 327.36, ALogP 4.17, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)NCC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: YWWUGOSHFYJRAP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.54, ALogP 5.02, HBA 3, HBD 3, PSA 80.71, QED 0.41
Compound (SMILES): Cc1nc2c(N3CCCCC3)n[nH]c2nc1N1CCC2(CC1)Oc1ccc(F)cc1[C@H]2N
InChIKey: CBHKWNDUDAMTPK-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 3.22, HBA 7, HBD 2, PSA 96.19, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CC4(CCN(c5ccc(C#N)c(Cl)c5)C4)C3)cc2)CC1
InChIKey: FTZFQIBDKUPHAR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.99, ALogP 3.32, HBA 5, HBD 0, PSA 53.82, QED 0.72
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: OOSHRXFNVDRDFX-QEOTZNIISA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.54, ALogP -0.62, HBA 7, HBD 3, PSA 142.27, QED 0.43
Compound (SMILES): O=c1[nH]c(-c2ccncc2)nc2cc(O)c(O)c(O)c12
InChIKey: DWZDMMRMGGCZKB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 15190 nM (pChEMBL 4.820000171661377)
Descriptors: MW 271.23, ALogP 1.1, HBA 6, HBD 4, PSA 119.33, QED 0.49
Compound (SMILES): CCCCNc1c(F)cc(C(=O)NC2CCC(=O)NC2=O)c(F)c1OC
InChIKey: IONAEGMCSLASDU-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 369.37, ALogP 1.72, HBA 5, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): Cn1ncc2c(NCc3ccc4nc[nH]c4c3)nc(NCCN)nc21
InChIKey: XWSRJXQUWWNXMU-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 = 7799 nM (pChEMBL 5.110000133514404)
Descriptors: MW 337.39, ALogP 1.22, HBA 8, HBD 4, PSA 122.36, QED 0.42
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NCC)nc(Cl)nc32)[C@@H]1O
InChIKey: MSXICUDHAIBNGD-RLDBSTLUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.94, ALogP 0.7, HBA 11, HBD 5, PSA 189.15, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCC(=O)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: SFTOSZVUAOOMFI-OPJVNLCKSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of NOX1 (unknown origin) expressed in HT 29 cells assessed as inhibition of PMA-induced hydrogen peroxide production pre-incubated for 15 mins and followed by PMA stimulation and measured after 10 mins by Amplex Red based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1126.32
Compound (SMILES): COc1cccc(Oc2cc(N)cc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccc(OC)c3)c2)c1
InChIKey: SOWYLRWSOZDRKJ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 506.56, ALogP 6.18, HBA 7, HBD 2, PSA 100.63, QED 0.24
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PBKFUPZCDNFUFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 552.43, ALogP 6.63, HBA 4, HBD 1, PSA 75.43, QED 0.29
Compound (SMILES): Fc1ccc(CC2CCN(CC#Cc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: KCPFUGAPOSGQKS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.44, ALogP 4.01, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nc(C)sc3c2)C(=O)N1
InChIKey: BWNXEFDIXGZHPQ-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 171.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.49, ALogP 3.08, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCCC6)c5)cc24)CCCCC3)C1
InChIKey: ULQWQACBLAPXHH-BQAIUKQQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 483.66, ALogP 5.62, HBA 5, HBD 2, PSA 84.14, QED 0.47
Compound (SMILES): CN1CCC(N(CCCNC(=O)OCc2ccccc2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: PMPGBDNVPYTVPO-OVDFTCDZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 647.74, ALogP 1.27, HBA 13, HBD 4, PSA 186.12, QED 0.18
Compound (SMILES): CC(C)c1ccc(N(C)c2ccnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)n2)cc1
InChIKey: IILPHHOODKHQOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 5.75, HBA 6, HBD 3, PSA 112.82, QED 0.27
Compound (SMILES): CCC(Cc1ccc(OC)cc1)=C(c1ccc(O)cc1)c1ccc(OCCCN(C)C)cc1
InChIKey: OBMZVAVLUKMOBY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha expressed in Saccharomyces cerevisiae co-expressing lacZ using CPRG as substrate incubated for 48 hrs by Colorimetric assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 445.6, ALogP 6.19, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): O=C1CCC(SCc2ccccc2)C(=O)N1
InChIKey: QWOOTRSQFSTMBW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.31, ALogP 1.73, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2cccc(F)c2)cc1
InChIKey: ZBPRXXSKXQZTHT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.41, ALogP 3.85, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)c(Cl)c3)nc(NCC(N)c3ccccc3)nc21
InChIKey: IYWVQUYRLSWNHU-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.9, ALogP 3.88, HBA 7, HBD 3, PSA 93.68, QED 0.42
Compound (SMILES): O=C(c1cnc2cc(-c3ccc(Cl)cc3)nn2c1)c1cccc([N+](=O)[O-])c1O
InChIKey: IJOHAVBFKATKAK-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 62660 nM (pChEMBL 4.199999809265137)
Descriptors: MW 394.77, ALogP 3.89, HBA 7, HBD 1, PSA 110.63, QED 0.32
Compound (SMILES): COc1ccc(-c2csc(NC(=S)N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1
InChIKey: AQOCBBLIWZMBDX-XNBWIAOKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins in presence of relaxed plasmid DNA by supercoiling based gel electrophoresis analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 595.65, ALogP 2.19, HBA 13, HBD 2, PSA 160.61, QED 0.25
Compound (SMILES): Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C2CC2)cc1O
InChIKey: IPOUUXRKNJIKLR-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNFalpha level preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 338.46, ALogP 3.54, HBA 5, HBD 2, PSA 61.28, QED 0.89
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: FTGOBMVLOCMMQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 523.06, ALogP 5.21, HBA 8, HBD 1, PSA 85.05, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(C(=O)NCC(=O)Nc3ccccc3)cc2)cc(C)c1O
InChIKey: BCNODXOHWIIHMF-MDWZMJQESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.49, ALogP 4.27, HBA 4, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): O=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1coc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: DOBVNQMSKGMNLX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.77, ALogP 4.75, HBA 6, HBD 3, PSA 122.14, QED 0.35
Compound (SMILES): CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)C[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C
InChIKey: MJLGIRFASVKEPU-MPHUMSJBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 (unknown origin) expressed in HEK293 cells at -90 mV holding potential by automated patch-clamp technique
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 480.6, ALogP 4.67, HBA 6, HBD 1, PSA 89.9, QED 0.5
Compound (SMILES): CC1CCC(CN2CCN(c3cccc(Cl)c3Cl)CC2)CN1CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: OMABWURKRSVEKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 607.67, ALogP 6.68, HBA 4, HBD 0, PSA 30.03, QED 0.27
Compound (SMILES): N#Cc1ccc(N(CCSc2cccc(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: BJPUHQIQQJQFIY-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 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.49, ALogP 1.79, HBA 9, HBD 1, PSA 127.13, QED 0.55
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC
InChIKey: LTRASEBVSIPWDM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.41, ALogP 5.5, HBA 6, HBD 2, PSA 94.6, QED 0.39