lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4ccc(F)cc4C)c3)ccc21
InChIKey: IHWPIUQBWKBXKA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 20760 nM (pChEMBL 4.679999828338623)
Descriptors: MW 424.5, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(Cc1ccncc1)C2=O
InChIKey: XJUFHNWEKCJQFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.42, ALogP 4.01, HBA 4, HBD 0, PSA 48.42, QED 0.83
Compound (SMILES): CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)CC(CCS(C)(=O)=O)C(=O)OC)NC[C@@H](N)CS
InChIKey: LMXHUEOHJKDONO-BFXVURAASA-N
Target: GTPase HRas (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20171
Assay: Inhibition of [35S]methionine labelled HRAS in rat Rat1 cells by immunoprecipitation analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.75, ALogP 2.06, HBA 9, HBD 3, PSA 124.79, QED 0.19
Compound (SMILES): Cc1ccc(-c2c3c([nH]c(=O)c2C#N)C(CC(C)C)CCC3)cc1
InChIKey: IJVYOOXLXMRFHA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.44, ALogP 4.69, HBA 2, HBD 1, PSA 56.65, QED 0.89
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: JKGWGMHMKRQONI-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.48, ALogP 3.61, HBA 8, HBD 1, PSA 114.62, QED 0.24
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)c2cc1OC
InChIKey: WOJBBRMPWWCPLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 519.58, ALogP 5.72, HBA 8, HBD 2, PSA 99.53, QED 0.31
Compound (SMILES): CCCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AXXWJGVWCSPDTD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.52, ALogP 4.66, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC1(C)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIKey: LTYYZTCFGRCEBL-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.47, ALogP 1.73, HBA 7, HBD 3, PSA 148.69, QED 0.67
Compound (SMILES): Oc1ccc2ccccc2c1/C=C/c1nccs1
InChIKey: SBJNQNBVUPPFEU-SOFGYWHQSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 253.33, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C1OC(Cc2ccc(F)c(F)c2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: YUPAFWDHCZWXIL-YJJYDOSJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
InChIKey: BGQBLHRFDZEKNV-LSCFUAHRSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.45, ALogP -1.08, HBA 13, HBD 4, PSA 217.85, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: NBXAVIZDYSIRAK-SQNIBIBYSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 482.58, ALogP 1.2, HBA 7, HBD 3, PSA 143.14, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: DXOCRQAITAKLJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516.58, ALogP 4.31, HBA 7, HBD 2, PSA 125.54, QED 0.35
Compound (SMILES): CC1Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O
InChIKey: RPRLNYNIMTUMNA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.37, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): C[C@H](CC[C@](C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UDCASXDDUOLRMT-MBOCNQOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.69, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: FARMNDXIOAHJMF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against human CysLT1 expressed in CHO cells assessed as inhibition of LTD4 induced cytosolic Calcium ion mobilization measured after 75 mins by Fluo4 dye based fluorimetric microplate reader assay relative to control
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.31, ALogP 3.31, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): CN(C)C(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: TVGCTSKJDQPBNN-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 329.4, ALogP 2.24, HBA 4, HBD 1, PSA 74.35, QED 0.93
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C1CC1)C(C)(C)NC2=O
InChIKey: BNMOXVKWJNSPHR-QMTHXVAHSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.39, ALogP 1.58, HBA 5, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4cnc(C#N)c(C)c4)ccc32)c1
InChIKey: SVCNTLSPCLAFFD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.89, HBA 6, HBD 0, PSA 81.05, QED 0.54
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(N)=S)o1
InChIKey: GKMSGRSEYWWBNI-FRKPEAEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 303.34, ALogP 2.12, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: ZABBRQASQVBFDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 708.65, ALogP 5.7, HBA 11, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): Cc1n[nH]cc1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1
InChIKey: GUSGUCGFPABAIK-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.22, ALogP 5.13, HBA 3, HBD 3, PSA 78.01, QED 0.6
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2cccc3sccc23)C2CCN(C)CC2)cc1
InChIKey: GBJDHUFGOSYTLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.66, ALogP 5.74, HBA 4, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): CCN1C(=O)COc2c(CN3CCCCC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: WOKVPTJFHFDZLP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 509.56, ALogP 4.91, HBA 7, HBD 1, PSA 79.82, QED 0.49
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CC1CCCS1(=O)=O)C2=O
InChIKey: SDNJJSNWVUZIFI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.54, ALogP 3.34, HBA 7, HBD 0, PSA 102.6, QED 0.53
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(N)c4)s3)ccc(F)c2s1
InChIKey: SHXMQMOAEGLRHE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 490.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.51, ALogP 4.38, HBA 5, HBD 3, PSA 98.21, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CNCCO)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: FJNAPULDDITHAE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 527.45, ALogP 6.01, HBA 6, HBD 3, PSA 87.89, QED 0.23
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(Cl)c1
InChIKey: ZGISOUUIINCEGD-LGMDPLHJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.85, ALogP 5.62, HBA 4, HBD 2, PSA 82.35, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KDVVGWMFXLSEQE-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)ccc1F)B(O)O
InChIKey: CJPAETLOXBYGQA-OALUTQOASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 418.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: LGDDFUNEDXKVFM-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 3251.66
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCC(c1ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc1)CC2
InChIKey: OQWPAKFHAYCXAX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in Sf9 cell membrane assessed as inhibition of triglyceride synthesis incubated for 1 hrs by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 524.57, ALogP 6.65, HBA 6, HBD 3, PSA 117.35, QED 0.32
Compound (SMILES): CCCc1nc(-c2ccc(Cc3ncco3)cc2)c(S(=O)(=O)NC(=O)OC)s1
InChIKey: FJBBEQRTYJVAHF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.5, ALogP 3.39, HBA 8, HBD 1, PSA 111.39, QED 0.62
Compound (SMILES): Nc1ccc(-c2cn(Cc3ccc(C(=O)NO)cc3)c(=O)c(N3CCOCC3)n2)cc1
InChIKey: KJVRGQFSJUOWAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.46, ALogP 1.5, HBA 8, HBD 3, PSA 122.71, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccc(Br)cc5)ccc43)co2)cc1
InChIKey: YNMWGOALWIQVCJ-KGVSQERTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 523.35, ALogP 8.3, HBA 3, HBD 0, PSA 30.96, QED 0.23
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cnc3c2)s1
InChIKey: FFSPXJVZHWCWSI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 217.26, ALogP 1.66, HBA 5, HBD 2, PSA 80.48, QED 0.65
Compound (SMILES): O=C(Nc1cccc(B(O)O)c1)c1cccc(OCc2ccccc2)c1
InChIKey: KRIDDIQVJKNUMX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.18
Compound (SMILES): Cc1cc(C(C)Nc2ccc(Br)cc2)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: FUDRGMQBOQWNPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.33, ALogP 4.27, HBA 6, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: UAVGSHVHWKPCPP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate incubated for 45 mins in the presence of deoxy-oligonucleotide by microplate reader method relative to control
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 672.64, ALogP 5.91, HBA 5, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CO)CSC/C=C/CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CSC/C=C/CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC2=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: ZNYCKNHGQZINEF-MZWHPDAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2167.55
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: QAXWYKIIXJFBNI-KVGPRDHISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 370.41, ALogP 3.29, HBA 4, HBD 0, PSA 67.34, QED 0.36
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(Cl)cn3)cccc2-c2c(O)ccc(C)c21
InChIKey: ITSCHPIOCNGXGQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 35770 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.87, ALogP 5.29, HBA 4, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: NUAUWPVMCPSATJ-JDGBCZCZSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 617.7, ALogP 0.97, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3Cl)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: LFQUGQAIFHLFAU-GHRIWEEISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 556.11, ALogP 7.24, HBA 5, HBD 0, PSA 73.64, QED 0.22
Compound (SMILES): CCN(c1ccccc1)c1c(-c2cccc(C)c2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O
InChIKey: CPUBRQORIWZCMI-UHFFFAOYSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 530.58, ALogP 5.93, HBA 6, HBD 2, PSA 89.79, QED 0.32
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DEGGHZFPJGYWCK-HVKKXNSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR in SH-SY5Y cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1867.06
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2C(=O)N(C)c2cc(Cl)ccc2F)n1
InChIKey: QUWYXHQWGHFVDE-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.77, ALogP 4.19, HBA 4, HBD 0, PSA 62.74, QED 0.68
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: FSJKMZUYBUAUMK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.58, ALogP 4.37, HBA 4, HBD 2, PSA 61.26, QED 0.45
Compound (SMILES): Cn1ccnc1C#CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: TZWOBICLIJJMKP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.46, ALogP 1.81, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cc3)CC2)nc1
InChIKey: QQIVUNFCAOZJSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 502.62, ALogP 6.15, HBA 5, HBD 2, PSA 93.94, QED 0.32
Compound (SMILES): Cc1ncc(-c2cc(NC[C@H](C)c3cccc4c(C5=NCCN5)ccnc34)ncn2)cn1
InChIKey: UACJFCWSLCJDMC-HNNXBMFYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) incubated for 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 424.51, ALogP 3.36, HBA 8, HBD 2, PSA 100.87, QED 0.49
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC3CC3)c21
InChIKey: VWANFTQPOLDVNM-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 752.86, ALogP 4.24, HBA 14, HBD 4, PSA 224.89, QED 0.11
Compound (SMILES): C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: PVDOHGHDNKZICQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 644.8, ALogP 3.99, HBA 9, HBD 2, PSA 129.63, QED 0.25
Compound (SMILES): Cc1cccc2[nH]cc(CNCC3(N4CCCC4)COC3)c12
InChIKey: GBPMLHLWMBCUDX-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.42, ALogP 2.43, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): COc1cc(F)cc(C(C#N)c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: LIZAVQWGXGWAQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 1, PSA 78.77, QED 0.66
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccc(Cl)cc1
InChIKey: ODZRGSRNOQYQSQ-LGMDPLHJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.85, ALogP 5.62, HBA 4, HBD 2, PSA 82.35, QED 0.37
Compound (SMILES): CN1Cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2C(C)(C)C1=O
InChIKey: FRBGBOWIGALBQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 361.43, ALogP 1.12, HBA 6, HBD 2, PSA 118.28, QED 0.85
Compound (SMILES): CCNC(=O)c1ccc(-c2cccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)c2)cn1
InChIKey: GJEOQOFMQRUKFW-YWEHKCAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.62, ALogP 3.37, HBA 5, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): N[C@H](CCc1ccccc1)C(=O)N1CCCC1
InChIKey: WCADMWMQCHZJOA-CYBMUJFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 110000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 232.33, ALogP 1.57, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: XHQLXTMPSYSNTB-OMCISZLKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 25390 nM (pChEMBL 4.590000152587891)
Descriptors: MW 323.76, ALogP 2.47, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): COc1cc2c(cc1OCC1CC1)C(=O)C(Cc1ccncc1)C2
InChIKey: CHYANBVMPINCHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.39, ALogP 3.48, HBA 4, HBD 0, PSA 48.42, QED 0.82
Compound (SMILES): O=C(O)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: KHQKXBGEEIHQPK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.29, ALogP 3.89, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=c1c2ccccc2sn1-c1c(Cl)cccc1Cl
InChIKey: FFWBIRUGUBYWQD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.18, ALogP 4.36, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cn1c(=O)[nH]c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3F)cc21
InChIKey: YADPXZXRUNAGEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.33, ALogP 2.83, HBA 4, HBD 2, PSA 83.96, QED 0.68
Compound (SMILES): CCCCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: IZNYDXUZSMWXNF-MAXOQOPMSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 3387.03
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCC(c3ccccc3)C2)n1
InChIKey: IEZXTUSBFUMMCA-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 359.43, ALogP 2.74, HBA 5, HBD 2, PSA 84.14, QED 0.43
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2cc(-c3ccc(Cl)cc3)[nH]n2)c(F)c1
InChIKey: NDJNTAACXYUXSJ-DJJJIMSYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.83, ALogP 3.71, HBA 4, HBD 3, PSA 79.04, QED 0.59
Compound (SMILES): CCOC(=O)C1CCCN(CCCCN2CC3C4(c5ccccc5)CC2CC3(c2ccccc2)C4)C1
InChIKey: GCLDZNLJGPPWPE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in human HEK293 cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.7, ALogP 5.42, HBA 4, HBD 0, PSA 32.78, QED 0.35
Compound (SMILES): CC(=O)OCC1Cc2c(cccc2-c2ncnc3c2ncn3CC2CC2)-c2c(O)ccc(C)c21
InChIKey: NXWDGBPTCCLQKQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 4.79, HBA 7, HBD 1, PSA 90.13, QED 0.44
Compound (SMILES): CC(=O)Nc1ncc(CN2CCCC(C(=O)Nc3ccc(C(C)C)cc3)C2)s1
InChIKey: IUHJOPVHRDFSQM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.55, ALogP 4.08, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCC1.[I-]
InChIKey: KRRAWALNDVAFCJ-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 294.42, ALogP 4.09, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): O=C(Cc1ncc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1ccc(C2CCNC2)cn1)c1ccc(F)cc1
InChIKey: JDIPVNFUWAQCMG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 550.48, ALogP 5.36, HBA 4, HBD 1, PSA 58.12, QED 0.34
Compound (SMILES): O=C1NCC(Cn2cc(CN(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)nn2)O1
InChIKey: CLXSFXMARKPVQQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 546.61, ALogP 3.03, HBA 8, HBD 2, PSA 135.52, QED 0.31
Compound (SMILES): Cc1cnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)cc1C(=O)NC(C)(C)C
InChIKey: MGUOEMOYOJLRIK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 569.68, ALogP 5.31, HBA 6, HBD 2, PSA 118.37, QED 0.32
Compound (SMILES): COc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIKey: RRVAAWPXOPHXBC-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 374.36, ALogP 5.48, HBA 4, HBD 1, PSA 47.29, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CNc2nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3o2)cc1
InChIKey: AOSQGSGJTZNGRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.55, ALogP 2.66, HBA 11, HBD 2, PSA 138.97, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
InChIKey: HQOMCABHWHMMRA-NSHDSACASA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.38, ALogP 0.69, HBA 6, HBD 2, PSA 109.09, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](Cc3ccc(F)cc3)C(=O)OC(C)(C)C)n2)cc1
InChIKey: VDDIZLQKJSJPLT-FQEVSTJZSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat aorta assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.52, ALogP 4.08, HBA 8, HBD 3, PSA 118.13, QED 0.43
Compound (SMILES): CCc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1
InChIKey: HACQCZAUTIOAKZ-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 583.71, ALogP 5.56, HBA 6, HBD 2, PSA 118.37, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: LDJAILYVFVKDFA-DNZIZEQUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 538.65, ALogP 1.54, HBA 7, HBD 6, PSA 166.77, QED 0.17
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1
InChIKey: AIAGZIFHIUIDFP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.51, ALogP 2.5, HBA 9, HBD 2, PSA 92.9, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1cc[nH]n1)C(=O)CCl
InChIKey: QEVGXZNIRSQQAE-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.91, ALogP 2.35, HBA 5, HBD 3, PSA 116.42, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2cc(F)cnc2OC)nc1
InChIKey: NJHSEIYEXVXCPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 2399 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.44, ALogP 4.69, HBA 7, HBD 0, PSA 83.43, QED 0.41
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3cccc(CN4CCCC4)c3O)ccc21
InChIKey: SJOHKADIPZUCCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 26710 nM (pChEMBL 4.570000171661377)
Descriptors: MW 395.5, ALogP 4.97, HBA 5, HBD 1, PSA 59, QED 0.64
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(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(=O)CF
InChIKey: TZRLLCDNKOSPGK-BTRGJUCVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 1 hr by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1099.33
Compound (SMILES): CC(C)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: YGIZHJAUWSDASO-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 745.88, ALogP 7.08, HBA 6, HBD 5, PSA 172.14, QED 0.06
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(CSCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: YWAPYIWCHFGKQD-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of NaPi2b (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1017.17
Compound (SMILES): CCCC1CCCc2c(-c3ccc(C)cc3)nc(=O)[nH]c21
InChIKey: MARNYLSSCKMPCE-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 282.39, ALogP 3.97, HBA 2, HBD 1, PSA 45.75, QED 0.93
Compound (SMILES): Cc1nnc(SC(=O)c2ccc(Br)o2)s1
InChIKey: KBBMCAXHKLWKAB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 305.18, ALogP 3.13, HBA 6, HBD 0, PSA 55.99, QED 0.8
Compound (SMILES): CCN(C(=O)[C@H](CO)Nc1nc(C)cc(C(F)(F)F)c1C#N)c1cccc(C)c1
InChIKey: PHGQUTFYDJOQBD-KRWDZBQOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.41, ALogP 3.41, HBA 5, HBD 2, PSA 89.25, QED 0.77
Compound (SMILES): CC1(C)S[C@H]2N(C(=O)C2(Br)Br)[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: PWPAEVUYDSBPBY-GXFFZTMASA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.16, ALogP 3.19, HBA 6, HBD 0, PSA 89.75, QED 0.21
Compound (SMILES): Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
InChIKey: AUJMMKVJUKYWCO-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): Cc1[nH]c(-c2csc(N3CCN(Cc4c[nH]c5ncncc45)CC3)n2)c2c1C(=O)CCC2
InChIKey: YWXRWEJRUSEIFH-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.57, ALogP 3.56, HBA 7, HBD 2, PSA 93.8, QED 0.5
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc3c(c2)OCO3)s1
InChIKey: OHFOSNNXNKJXOL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.39, ALogP 2.91, HBA 8, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N(C)C)C2
InChIKey: NHAVPZBYCXDYLA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.45, ALogP 3.8, HBA 5, HBD 0, PSA 71.7, QED 0.65
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OXWITBGBVJXCLI-IZZNHLLZSA-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 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 557.63, ALogP 3.05, HBA 8, HBD 4, PSA 170.31, QED 0.19