lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1OC
InChIKey: SIUIAKIEYVIHIL-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.53, ALogP 1.82, HBA 10, HBD 4, PSA 163.19, QED 0.28
Compound (SMILES): CNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)sc1C(=O)c1c(Cl)cccc1Cl
InChIKey: GQBMFAFMTZCQTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 476.43, ALogP 5.22, HBA 7, HBD 2, PSA 60.5, QED 0.48
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(Cl)cc4)nn3)cc2)C1
InChIKey: OADXQPSKHJSKHN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.85, ALogP 3.19, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: DKPUPJUELCIYFX-IPVUVHESSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 957.15, ALogP 6.43, HBA 14, HBD 4, PSA 225.98, QED 0.07
Compound (SMILES): C[C@H](OP(=O)(O)O)[C@H](NC(=O)c1ccc2c(c1)nc(CCCCc1ccccc1)n2CCc1ccccc1)C(N)=O
InChIKey: PVJWQPTVFADMRO-KMRXNPHXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotinylated p-T78 peptide binding to human HA-EGFP-PLK1 expressed in HEK293-A cells using TMB as substrate incubated for 1 hrs by ELISA plate reader based analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 578.61, ALogP 3.93, HBA 6, HBD 4, PSA 156.77, QED 0.13
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: XIMQZVJWQNYTNN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 796.83, ALogP 0.85, HBA 13, HBD 6, PSA 257.1, QED 0.04
Compound (SMILES): CCN(C(=O)[C@H](C)Nc1nc(C)cc(C(F)(F)F)c1C#N)c1cccc(C)c1
InChIKey: GQOICNUXFQJXOQ-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.41, ALogP 4.44, HBA 4, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): C[C@]12CCC=C(CO)C1=CC1C(C2)OC(=O)C1CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: CACQFFWWQAWTOE-ZDRANEGGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 612.7, ALogP 3.62, HBA 7, HBD 2, PSA 115.83, QED 0.41
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc1c23
InChIKey: FWFGUHAZBPFLKM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.44, ALogP 6.34, HBA 5, HBD 0, PSA 45.67, QED 0.25
Compound (SMILES): N#Cc1ccc(CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VQYOHNOWKLBJKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.58, ALogP 3.45, HBA 7, HBD 1, PSA 118.84, QED 0.32
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)c1OC
InChIKey: XHRITBKBVLPGPU-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.53, ALogP 2.68, HBA 8, HBD 5, PSA 163.44, QED 0.31
Compound (SMILES): CC(C)(C)C[C@H](c1nnnn1CCCC(=O)N1CCc2ccccc2C1)N(Cc1ccccc1)CC(O)CC(=O)[O-].[Na+]
InChIKey: KOKUTLNBXAGQOE-MRCSROGZSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 562.72, ALogP 3.85, HBA 8, HBD 2, PSA 124.68, QED 0.32
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(CC2CC2)C1
InChIKey: PKINFNDFIMTLBQ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 2.34, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): FC(F)(F)Oc1cccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)c1
InChIKey: PHIVTHZDRRRWRB-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.42, ALogP 4.41, HBA 5, HBD 0, PSA 39, QED 0.61
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)N2CCOCC2)c2ccccc21)NO
InChIKey: VNQMMWCCJWFIBS-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 60 mins by fluorescence plate reader assay
Measurement: IC50 = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.45, ALogP 2.57, HBA 5, HBD 2, PSA 83.8, QED 0.42
Compound (SMILES): COC1CN(CCNc2nc3c(F)c(F)cc(/C(=N/O)Nc4cccc(Br)c4)c3[nH]2)C1
InChIKey: ZBTHILYLVSTHNK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.33, ALogP 3.59, HBA 6, HBD 4, PSA 97.8, QED 0.17
Compound (SMILES): CCCNC(=O)C1(c2ccc(-c3ccc(C)nc3)cc2)CCC1
InChIKey: FNTZJEHXCLRWIL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 308.42, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: DOIXIVNPHLJHFY-SSDOTTSWSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 352.37, ALogP 2.11, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): CC1(C)C2CC=C(COc3ccc(C4SCC(=O)N4Cc4ccccc4)cc3)C1C2
InChIKey: HFHRULAMKNDHKU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.59, ALogP 5.83, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCC(=O)N1CCC(Cn2c(Cc3ccccc3)nc3cc(C)ccc32)CC1
InChIKey: BKEABCFSCRFRJE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 375.52, ALogP 4.58, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)Cc1cc(F)c(F)c(F)c1F
InChIKey: VNNLYUYNDNJOFO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.35, ALogP 3.77, HBA 3, HBD 2, PSA 52.57, QED 0.27
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cc(Cl)cc(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: QBRCKLGRKPLKLF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 4862 nM (pChEMBL 5.309999942779541)
Descriptors: MW 483.38, ALogP 5.74, HBA 4, HBD 2, PSA 75.18, QED 0.3
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc1cccc(S(N)(=O)=O)c1
InChIKey: FMTQWBVGMCVAMQ-FQNRMIAFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.54, ALogP 1.93, HBA 5, HBD 3, PSA 127.59, QED 0.6
Compound (SMILES): O=C(CNc1ccc(Br)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: MOXUKECVDLFPIN-UHFFFAOYSA-N
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 after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 625.41, ALogP 7.25, HBA 8, HBD 3, PSA 114.2, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)C1(SCC(=O)N1CCCC(=O)O)C(=O)N2C(=O)C1CCCCC1
InChIKey: RXXKUWFUMWWTHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 3.04, HBA 5, HBD 1, PSA 94.99, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: SKMFCQXTDNKDES-IADYIPOJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 533.75
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCn2cc(nn2)CCCc2cn(nn2)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HFZVQKXNNJGHQX-AQRCPPRCSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to ARC4 domain at TNKS2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1047.06
Compound (SMILES): O=C(NCc1ccc(O)cc1)c1ccccc1Nc1ccccc1
InChIKey: RZNIWMQNLTZJPN-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 11740 nM (pChEMBL 4.929999828338623)
Descriptors: MW 318.38, ALogP 4.07, HBA 3, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(Nc4n[nH]c5ccccc45)ncnc32)C[C@@H]1O
InChIKey: MQJLQIBMHSUCMA-CWSCBRNRSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 0.37, HBA 11, HBD 4, PSA 186.82, QED 0.32
Compound (SMILES): Cc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1
InChIKey: DBNKKRQUWDRVKP-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 264.33, ALogP 3.1, HBA 2, HBD 1, PSA 56.65, QED 0.86
Compound (SMILES): C=CCC1(S(=O)(=O)N2CCc3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: KRIHFEABRBYNSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 616.79, ALogP 3.54, HBA 7, HBD 2, PSA 118.71, QED 0.35
Compound (SMILES): COc1ccccc1Cn1cc(COc2cc(F)ccc2C=O)nn1
InChIKey: GRWFRYVMUAHRKX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.34, ALogP 2.87, HBA 6, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=S)N(CC(O)CCl)C1c1ccccc1
InChIKey: QQNIMTNTRJLZON-UHFFFAOYSA-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 = 429.24 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.9, ALogP 2.52, HBA 4, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC/C(=C(\F)CN)C3)c12
InChIKey: WUKWZMALCNEIIF-FOWTUZBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 452.47, ALogP 3.58, HBA 8, HBD 3, PSA 117.87, QED 0.42
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4ccccc4)CC3)c2)c1
InChIKey: GKHDVYYMZFVABP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 5.96, HBA 6, HBD 1, PSA 75.52, QED 0.29
Compound (SMILES): O=C(c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: SZKUPGRFEZHAPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 502.47, ALogP 5.96, HBA 6, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): CN1C(=O)C2(CCCCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: GEGRZEABKQKJHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.51, ALogP 1.98, HBA 7, HBD 2, PSA 121.52, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(CNc2ccccc2C(=O)O)cc1
InChIKey: JSOGMRXQFVIMQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 339.48, ALogP 5.9, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)(C)C#N)CC1=O
InChIKey: JGSGYSFBSIVIGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 3.12, HBA 8, HBD 1, PSA 102.97, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)c([N+](=O)[O-])c1
InChIKey: CYBYLKJYSNGINI-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 83780 nM (pChEMBL 4.079999923706055)
Descriptors: MW 352.35, ALogP 2.56, HBA 6, HBD 1, PSA 107.13, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: CNHQAHCPJPPRAZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 880.41, ALogP 4.3, HBA 14, HBD 6, PSA 219.33, QED 0.06
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)Nc2cccc3[nH]ncc23)CC1
InChIKey: TURVFAOMSGCINR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium accumulation preincubated with compound followed by capsaicin addition and measured at 180 sec by fluorescence based microplate reader analysis relative to control
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 335.41, ALogP 3.23, HBA 3, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cccc(C)c4)cc3C)cc12
InChIKey: MXIPXHVKKFYVCB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.53, ALogP 4.71, HBA 7, HBD 3, PSA 135.05, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3cccc(Cl)c3)C2=O)cc1
InChIKey: AAQDSSIDTDOWPD-RCCKNPSSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 635.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.95, ALogP 5.38, HBA 3, HBD 2, PSA 75.43, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)n1
InChIKey: RCHSEVKWACLINB-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.21, ALogP 5.1, HBA 5, HBD 2, PSA 88.25, QED 0.61
Compound (SMILES): O=C(N1CCCCCC1)C1(c2ccccc2)CC1
InChIKey: KQPBGFHDGKSUKL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.35, ALogP 3.12, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: BVNIRYKOOCEIKH-DEUJINQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki > 10001 nM (pChEMBL 5)
Descriptors: MW 610.72, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): COc1ccc(-c2cc(NNC(=O)Nc3cc(Br)nc(Br)c3)nc3c2cnn3C)cc1
InChIKey: IETDICSENKYBNF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 547.21, ALogP 4.71, HBA 7, HBD 3, PSA 105.99, QED 0.25
Compound (SMILES): COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: HVMJGXPBCAAHON-KRCBVYEFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 548.77, ALogP 6.73, HBA 4, HBD 2, PSA 78.87, QED 0.4
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2Cc3c(cc(N4CCC[C@H]4C)nc3CN)C2=O)n1
InChIKey: NZWZWDKHYUREIF-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP76 phosphorylation by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.53, ALogP 2.92, HBA 8, HBD 1, PSA 106.06, QED 0.66
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)cn1
InChIKey: RPVWPUVBNHZNNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.79, ALogP 4.89, HBA 4, HBD 3, PSA 89.27, QED 0.61
Compound (SMILES): CO[C@H]1OC(=O)[C@@]2(CC(=O)c3cc(O)ccc3O)C[C@@H]3[C@@H](C/C=C(\CC(=O)c4cc(O)ccc4O)C(=O)O)C(C=O)=CO[C@@H]3[C@@]12C
InChIKey: KIJOMZNSCFYRJG-AOQGIACQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by FRET-based Z'-Lyte assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 636.61, ALogP 3.4, HBA 12, HBD 5, PSA 214.19, QED 0.08
Compound (SMILES): O=C(NC1CCN(C(=O)C2CCCCC2)CC1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIKey: KUYAVZMMGBODBA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 535.66, ALogP 3.48, HBA 5, HBD 1, PSA 85.85, QED 0.61
Compound (SMILES): C#CC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: NBYZPPQBOIPEAD-UQHJYHGZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 3275 nM (pChEMBL 5.489999771118164)
Descriptors: MW 395.46, ALogP 0.81, HBA 4, HBD 3, PSA 104.37, QED 0.33
Compound (SMILES): CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: RGDMPYQLUAWJDV-CJEFFJQMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 572.63, ALogP 1.69, HBA 6, HBD 3, PSA 133.91, QED 0.28
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(Cl)c1
InChIKey: NJYZVVCACZVMRL-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.79, ALogP 4.89, HBA 4, HBD 2, PSA 77.39, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)(F)C1
InChIKey: BZERBBHQRWKZER-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.41, ALogP 5.7, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): N#CC1=C(c2ccccc2)Nc2c(c(-c3cccs3)nn2-c2ccccc2)C12C(=O)Nc1ccc(Cl)cc12
InChIKey: XHQYIDAMCPBPBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.03, ALogP 6.85, HBA 6, HBD 2, PSA 82.74, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1ccccc1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PQYPBOWQWFVVJD-AXJZPPOTSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 540.62, ALogP 1.67, HBA 7, HBD 7, PSA 187, QED 0.16
Compound (SMILES): CC(C)C(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: QXRCZGTZEWEMCZ-KURKYZTESA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.62, ALogP 2.29, HBA 8, HBD 2, PSA 106.17, QED 0.59
Compound (SMILES): Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIKey: ZFBHXVOCZBPADE-PMERELPUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 829.27, ALogP 7.76, HBA 12, HBD 1, PSA 128.21, QED 0.1
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)nc2)nc2ccccn21
InChIKey: WLIAZUBBZBOBOS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.11, ALogP 1.79, HBA 4, HBD 0, PSA 57.13, QED 0.39
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
InChIKey: OYQFTVWCICJGMS-VOTSOKGWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity by HPLC assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.32, ALogP 1.07, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): O=C1N([C@H]2CC[C@H](O)CC2)CCC12CCCN2Cc1ccc(Cl)cc1
InChIKey: GMLNAJHWPAMVMR-RSBROLRWSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.9, ALogP 3.21, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): Cn1cc(-c2cc(F)c(NC(=O)NCC3c4ccccc4-c4cncn43)cc2F)cn1
InChIKey: LENQKUHPJFNPOC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.42, ALogP 3.95, HBA 5, HBD 2, PSA 76.77, QED 0.52
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(O)cc1
InChIKey: QFTKMDZKABQMHI-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 papain-like protease (1564 to 1876 residues) expressed in Escherichia coli BL21 (DE3) using Dabcyl-FTLRGG/APTKV as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 291.39, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): Fc1ccc(F)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1
InChIKey: ZZBCCRRRODXGDA-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.53, ALogP 4.36, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(CCCCF)c2=O)CC1
InChIKey: DGODHYWQAXDKTG-FZNQNYSPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.45, ALogP 3.45, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: QQZSRHQZWOITQR-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 461.57, ALogP 4.37, HBA 6, HBD 2, PSA 88.29, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: FPOLHIZQTIKNGP-PQSFEVJCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 595.14, ALogP 2.88, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@@H](c1cc(-c2cc(OC)c3ncn(C)c3c2)c(OC)cn1)C(F)(F)F
InChIKey: VLXVMMFUHZFPQE-FPOVZHCZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 615.5, ALogP 6.56, HBA 6, HBD 1, PSA 81.51, QED 0.28
Compound (SMILES): COC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1O
InChIKey: WBVXEKYBEMCCAP-BREUNEBNSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.41, ALogP 1.82, HBA 10, HBD 2, PSA 141.12, QED 0.52
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(OC)nc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SLFVSRSGIHSMFF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 521.58, ALogP 5.33, HBA 12, HBD 0, PSA 106.03, QED 0.26
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3cccc(O)c3)cs2)cc1O
InChIKey: MXXPPABNMBTSAC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 387.44, ALogP 3.73, HBA 6, HBD 5, PSA 114.71, QED 0.43
Compound (SMILES): COc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3cnc(NCC(F)(F)F)nc32)cc1
InChIKey: IJCKNJUWZRWSTP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A expressed in baculovirus infected Sf9 cells expression system assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 483.45, ALogP 4.62, HBA 7, HBD 1, PSA 88.41, QED 0.45
Compound (SMILES): O=C([O-])CC(O)CN[C@H](c1cccs1)c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]
InChIKey: WIWSDJSFSZLHKL-HDNPKDEKSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 484.58, ALogP 1.61, HBA 9, HBD 3, PSA 133.47, QED 0.37
Compound (SMILES): Cc1nnc(SC(=O)c2ccc3[nH]ccc3c2)s1
InChIKey: JFOLUTQVYFADSS-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 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 275.36, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): O=C(NCc1ccc(O)cc1)c1ccccc1Nc1cccc(Cl)c1
InChIKey: IVOKXCFWUNPULH-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.82, ALogP 4.72, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCc2cccc(I)c2)CC1
InChIKey: MBEWUXLAMZQTOS-IRXDYDNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.3, ALogP 2.36, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): COCCOC12CCC(NC(=O)c3cc(-c4cncs4)cc4[nH]ccc34)(CC1)C2
InChIKey: YBMLOZKPMUPDMZ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.53, ALogP 4.14, HBA 5, HBD 2, PSA 76.24, QED 0.57
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCNCC3)cc2)cc2c1ccc(=O)n2C(CC)CC
InChIKey: AHMXPJGSPYKKKO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 581.76, ALogP 5.32, HBA 6, HBD 3, PSA 99.23, QED 0.24
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1O
InChIKey: YIQCEOVSTCMASU-CTNGQTDRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.16
Compound (SMILES): O=C(c1ccco1)N(Cc1ccc(F)cc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: BGHIBWGTCUJLRC-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 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.49, ALogP 4.91, HBA 3, HBD 0, PSA 36.69, QED 0.54
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC(F)(F)F)C1
InChIKey: OJAZQFYFIVPIPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 342.33, ALogP 1.31, HBA 5, HBD 2, PSA 77.15, QED 0.88
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H]1CN(C)CCO1)S(=O)(=O)c1ccc(NO)cc1
InChIKey: LGLUDPWUVFHHPB-DMTNHVFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 13.86 nM (pChEMBL 7.860000133514404)
Descriptors: MW 564.71, ALogP 2.16, HBA 9, HBD 4, PSA 140.67, QED 0.27
Compound (SMILES): CCN(C(=O)[C@@H](C)Nc1nc(C)cc(C(F)(F)F)c1C#N)c1cccc(C)c1
InChIKey: GQOICNUXFQJXOQ-CQSZACIVSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.41, ALogP 4.44, HBA 4, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: UTNBRMLHCJBFFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 393.51, ALogP 3.99, HBA 4, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)cc1
InChIKey: OSJHTDQVEXWUPB-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1049.58
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCC(=O)NO
InChIKey: WLPIGGPBGBVLAI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.49, ALogP 3.75, HBA 5, HBD 2, PSA 96.67, QED 0.27
Compound (SMILES): COC[C@H]1O[C@@H](S[C@@H]2O[C@H](COC)[C@H](OC)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2OC)[C@H](OC)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC
InChIKey: HIAFLFNIWITOLX-ANJNXOACSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 732.81, ALogP 3.8, HBA 15, HBD 0, PSA 135.26, QED 0.19
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCn2cncn2)cc1Cl
InChIKey: RQFYFNAGNBUGFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.79, ALogP 2.42, HBA 7, HBD 1, PSA 95.07, QED 0.65
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C#N)cc1
InChIKey: IRDNXTRKLOCKPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 123.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 400.45, ALogP 5.3, HBA 5, HBD 1, PSA 83.18, QED 0.43
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIKey: ZRQMLRZIEVRNSP-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 3672 nM (pChEMBL 5.429999828338623)
Descriptors: MW 330.37, ALogP 2.55, HBA 5, HBD 2, PSA 68.82, QED 0.84
Compound (SMILES): C=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
InChIKey: KJGZLPUGMUJCBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 625.81, ALogP 4.73, HBA 6, HBD 2, PSA 97.98, QED 0.32
Compound (SMILES): Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)c(F)c4)n3)cnnc12
InChIKey: UMUHENDPLCNLHR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 430.49, ALogP 3.76, HBA 8, HBD 3, PSA 90.89, QED 0.44
Compound (SMILES): [2H]C1([2H])CC(c2c[nH]c3cccc(O)c23)C([2H])([2H])N1
InChIKey: YDRBZLCJYJNKFX-NZLXMSDQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor assessed as activation of calcium mobilization incubated for 2 mins by Calcium-6 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.95, HBA 2, HBD 3, PSA 48.05, QED 0.66
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(c1)CCC(=O)N2C
InChIKey: JSSLURWOFMAQCO-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.39, ALogP 4.28, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): O=C(/C=C/C1CCN(Cc2cccc3ccccc23)CC1)NO
InChIKey: SRFTXZNZUQKTSF-CMDGGOBGSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.4, ALogP 3.11, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CC3CSCC3C2)n1
InChIKey: IWJDUFGPTKPSBV-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 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.44, ALogP 1.55, HBA 6, HBD 2, PSA 84.14, QED 0.5
Compound (SMILES): CN1C(=O)C(c2cccc(Cl)c2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: IBAABBXJFAOESM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 458.93, ALogP 2.67, HBA 7, HBD 2, PSA 121.52, QED 0.62