lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: QMVYEYOZSRUNRV-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 573.47, ALogP 6.33, HBA 6, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCc2ccccc2)c1
InChIKey: OKAQLZRMQGWNMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 526.56, ALogP 5.46, HBA 6, HBD 1, PSA 86.63, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(C=O)cc1)CC2
InChIKey: GWGGQVMOOZYRGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B measure after 1 hr by microplate reader analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 297.35, ALogP 3.08, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4ncnn4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(COC)C2)CC1
InChIKey: ZXLLALWXCFPNHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 698.61, ALogP 5.14, HBA 12, HBD 2, PSA 122.04, QED 0.2
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1COC1CC1
InChIKey: ADLFNEXKFXVVHK-HTKOBJQYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) transfected in HEK293 cells by calcium flux assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 235.3, ALogP 2.57, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN2CC[C@@H](CO)C2)c1
InChIKey: QWRSVGNBAIRXNF-XMMPIXPASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 132.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 544.66, ALogP 5.22, HBA 6, HBD 1, PSA 89.69, QED 0.33
Compound (SMILES): CCc1ccccc1NC(=O)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: XWFCMZNLRZFPFV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 414.51, ALogP 3.61, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)Nc1ccccc1F
InChIKey: BDUFVYRIKPOCJP-SNVBAGLBSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 248.26, ALogP 1.06, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccccc3C)cs2)cc1
InChIKey: VCAMFFPZVDHSGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 408.57, ALogP 5.64, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): Brc1cccc(-c2nc3ccc(Br)cn3n2)c1
InChIKey: ZWIMHUHGTFSTQE-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 353.02, ALogP 3.92, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4cnccn4)cc3)nc(S)nc12
InChIKey: SSSSDMAWWISSGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.48, ALogP 3.83, HBA 7, HBD 3, PSA 92.27, QED 0.36
Compound (SMILES): CC(=O)C1CCCCc2cc(O)cc(O)c2C(=O)O[C@@H](C)C/C=C\C1=O
InChIKey: MVYAWUKJQKIZFY-VFLRZCOOSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (unknown origin) expressed in Escherichia coli BL21(DE3) using 5-FAM-TATKSGSTTKNRFVV-NH 2 peptide as substrate incubated for 1 hr in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.41, ALogP 3.09, HBA 6, HBD 2, PSA 100.9, QED 0.59
Compound (SMILES): COC(=O)NCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
InChIKey: LKUGETCFXYSPQB-HNAYVOBHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.52, ALogP 1.82, HBA 7, HBD 2, PSA 97.72, QED 0.62
Compound (SMILES): CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: HVHRHDHQHUAOQI-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 385.4, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccc(N)cc4)s3)cccc2s1
InChIKey: FKBYKVYDELTMBK-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 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.52, ALogP 4.24, HBA 5, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(C(Cc2ccccc2)C(=O)O)C1=O
InChIKey: IQVADJFHSOSTEW-NXVVXOECSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human C-terminal His tagged G6PD overexpressed in Escherichia coli BL21
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 489.37, ALogP 3.67, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): C#CCOc1cccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(C)n2)c1
InChIKey: OKALXOHKHKGSNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using Amplex red, acetylthiocholine as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by microplate fluorescence reader analysis
Measurement: IC50 = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 429.52, ALogP 3.84, HBA 6, HBD 0, PSA 56.71, QED 0.51
Compound (SMILES): CC(=O)C1=C(C)N(CC(C)O)C(=S)NC1c1ccccc1
InChIKey: LUBRODHADHEOQA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 304.42, ALogP 2.16, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccnc(N)c2)n1
InChIKey: IUERXQWRYKJCCJ-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 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 375.31, ALogP 1.81, HBA 7, HBD 3, PSA 132.7, QED 0.36
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: RXLRDUWCUJQSGC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.93, ALogP 5.43, HBA 6, HBD 0, PSA 75.36, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: ZVQYERDUACENEO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 535.05, ALogP 5.89, HBA 5, HBD 1, PSA 67.23, QED 0.29
Compound (SMILES): Clc1cc2cnc(Nc3cnn(C45CC(C4)C5)c3Cl)nc2cc1N1CCC2(CCCO2)CC1
InChIKey: NCOOSSGSPRCOJC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.1742 nM (pChEMBL 9.760000228881836)
Descriptors: MW 485.42, ALogP 5.54, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2cccc(C(=O)O)c2)CC1
InChIKey: KLIDQGZEIPFJBT-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 484.53, ALogP 4.42, HBA 5, HBD 1, PSA 78.67, QED 0.41
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIKey: REKIODKOQCJODO-ODLFYWEKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.39, ALogP 2.77, HBA 4, HBD 2, PSA 87.63, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(=O)N2CCN(C)CC2)s1
InChIKey: SNNOQQLUFSIPLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1Cc2ccccc2C1
InChIKey: CHFPSKKEWQQCPW-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-Arg-Leu-Arg-Gly-Gly-AMC acetate as substrate by fluorometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 273.38, ALogP 4.92, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: AZUWFCOATFJDOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4261 nM (pChEMBL 5.369999885559082)
Descriptors: MW 569.8, ALogP 5.8, HBA 7, HBD 1, PSA 83.71, QED 0.2
Compound (SMILES): COc1ccc(C2CC(c3ccc(N)cc3)=NN2C(N)=S)cc1OC
InChIKey: QEMRSHYRUGCKNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 356.45, ALogP 2.68, HBA 5, HBD 2, PSA 86.1, QED 0.65
Compound (SMILES): NCCC1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: VHXYBBWMZBKLLM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 366.3, ALogP 3.6, HBA 5, HBD 2, PSA 81.06, QED 0.86
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(OCCCC(=O)NO)cc3)nc12
InChIKey: DOTPXIISPOLXRL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.37, ALogP 1.79, HBA 6, HBD 3, PSA 119.47, QED 0.34
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(O)cc1c3[C@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: MIQPMWFBOGXIFA-OALUTQOASA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): OCc1ccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)cc1
InChIKey: YCTLRNXYOSDCPE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.8, ALogP 4.12, HBA 5, HBD 3, PSA 70.07, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: URPZTROTYMEQLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.54, ALogP 3.94, HBA 5, HBD 0, PSA 55.84, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CN(C(=O)C2CC3CCC2C3)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: KHHXXOWXBTYSNU-XHBHRCDMSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.63, ALogP 1.23, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3O[C@H](OC(=O)Nc4ccccc4)C[C@H]3O2)ccc1O
InChIKey: RRHJMUPVIFJFGU-NFQYUROUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE preincubated for 30 mins followed by substrate addition using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 29160 nM (pChEMBL 4.539999961853027)
Descriptors: MW 441.44, ALogP 3.44, HBA 8, HBD 2, PSA 112.55, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NC[C@@](C)(O)C(F)(F)F)n2)cc1
InChIKey: JTMBVWXWVZJFAJ-QGZVFWFLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.4, ALogP 1.83, HBA 6, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): c1ccc(C(OC2CCN(CCCOc3ccc4nncn4n3)CC2)c2ccccc2)cc1
InChIKey: DUSWWKGTWIFTNE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of [3H]NAD+ from GST-tagged PARP14 (unknown origin) incubated for 210 mins by radiometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 443.55, ALogP 4.16, HBA 7, HBD 0, PSA 64.78, QED 0.36
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)cc1F
InChIKey: JECUOTQOACDIOO-APPZFPTMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 230.08, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: LWMVSRSFSAAYCY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.41, ALogP 1.43, HBA 3, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(C(F)(F)F)cc3)nc3ccccc23)n[nH]1
InChIKey: NTCMBHXDCPOJLI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.39, ALogP 5.04, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): CC(=O)OCC1Cc2c(ccc(C)c2-c2ccccn2)-c2c(O)ccc(C)c21
InChIKey: NWYTUUHCYNIMFD-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 = 53810 nM (pChEMBL 4.269999980926514)
Descriptors: MW 373.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: SZZXVQKRAXQCBO-GIJQJNRQSA-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 = 5585.4 nM (pChEMBL 5.25)
Descriptors: MW 324.29, ALogP 2.38, HBA 5, HBD 2, PSA 107.27, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3ncccc23)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: GHEHIBFXKDMDHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 489.54, ALogP 5.16, HBA 7, HBD 4, PSA 134.92, QED 0.24
Compound (SMILES): Cc1cc(C2NCCc3c2[nH]c2ccc(Cl)cc32)sc1Br.Cl
InChIKey: PIAWCQYTJUIAOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 381.73, ALogP 5.19, HBA 2, HBD 2, PSA 27.82, QED 0.6
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: KVPQTFAFTQASMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 282.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NC(COCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: ZUGHLSBGGIKDNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.44, ALogP 3.41, HBA 5, HBD 2, PSA 101.93, QED 0.66
Compound (SMILES): COc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(O)c1OC
InChIKey: LOTUGZABONLMPG-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (unknown origin)
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 488.57, ALogP 5.19, HBA 6, HBD 2, PSA 93.55, QED 0.33
Compound (SMILES): CCCOc1ccc(CC(Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
InChIKey: DEAVJKJURZRSJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.61, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.27
Compound (SMILES): COC1(CN[C@H]2CC[C@H](C(=O)O)CC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1
InChIKey: VXBNWIFVISZVNZ-JKIUYZKVSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 623.58, ALogP 6.45, HBA 6, HBD 2, PSA 95, QED 0.31
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: HYXCUHJMQLHGDS-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 411.45, ALogP 2.09, HBA 7, HBD 5, PSA 158.65, QED 0.34
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCC4CN(CC(=O)NO)N=N4)cn1c23
InChIKey: WRAVLPXLPCQONL-LSLKUGRBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using HDAC substrate incubated for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.53, ALogP 0.13, HBA 11, HBD 3, PSA 144.1, QED 0.36
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: OSDBSGOACMICOL-DTKTUBKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 513.68, ALogP 5.5, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(NC2CCN(c3nnc(NC(=O)CCc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)s3)CC2)s1)c1ccccc1
InChIKey: YESMYIXLAAYNEK-VWLOTQADSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 23.69 nM (pChEMBL 7.619999885559082)
Descriptors: MW 727.8, ALogP 5.03, HBA 14, HBD 3, PSA 164.97, QED 0.15
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(F)ccc12
InChIKey: KVXPBWSBWYUJDM-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 451.49, ALogP 3.41, HBA 8, HBD 2, PSA 118.45, QED 0.42
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCCF)c2=O)CC1
InChIKey: HPTSDTJJBUHNCS-UWUNEBHHSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 425.5, ALogP 4.71, HBA 5, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccc(F)c3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: PHWWEZQPMMZLFE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 177.4 nM (pChEMBL 6.75)
Descriptors: MW 541.51, ALogP 4.84, HBA 7, HBD 0, PSA 84.59, QED 0.31
Compound (SMILES): Cc1cc(C(=O)CNc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)ccc1OCCN1CCC=C(C(=O)O)C1
InChIKey: KPQNZYYSEZBIEF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 570.6, ALogP 4.57, HBA 9, HBD 4, PSA 149.54, QED 0.16
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: JKFCCPIPXITTGB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 585.08, ALogP 6.28, HBA 8, HBD 1, PSA 79.54, QED 0.25
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(C#N)cccc3nc21
InChIKey: GPLSWHNAPCPOQD-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.39, ALogP 2.45, HBA 7, HBD 3, PSA 143.84, QED 0.49
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: PTUWCOMLTLLKMO-AWQUAADZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 463.55, ALogP 4.1, HBA 5, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): COc1cccc(Cn2ccc3c(NC4CCOCC4)nc4ccccc4c32)c1
InChIKey: FWFLQHHNUXEXQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 3024 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.48, ALogP 4.84, HBA 5, HBD 1, PSA 48.31, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(Cl)c(F)c2)CC1
InChIKey: LXSHWRWEVGDSGN-UHFFFAOYSA-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: Ki = 440.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.33, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): N#Cc1cc(NCc2ccccc2[N+](=O)[O-])c2cn[nH]c2c1
InChIKey: PZXBJEPXIKNALH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 2.95, HBA 5, HBD 2, PSA 107.64, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(c5ccccc5Cl)CC4)cc1c23
InChIKey: PMAMAJIUFGBUCB-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 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484, ALogP 5.69, HBA 5, HBD 0, PSA 45.67, QED 0.29
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(NCCN2CCN(c3ccccc3)CC2)n1
InChIKey: URSQASKSKBUBLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 457.59, ALogP 2.82, HBA 8, HBD 4, PSA 111.02, QED 0.3
Compound (SMILES): O=c1oc2cc(-c3ccc4ncnn4c3)ccc2n1Cc1ccc(F)cc1
InChIKey: DYENPVXXXRSUPX-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 = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 360.35, ALogP 3.49, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): CC1(C)OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: OMMNSAMDSYRNEF-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 469.42, ALogP 1.47, HBA 10, HBD 2, PSA 139.82, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)cn4)c(Cl)n3)nc2n1C1CCCC1
InChIKey: LKXGJCAIIDCTPQ-WJOKGBTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 695.3, ALogP 6.82, HBA 11, HBD 2, PSA 130.98, QED 0.17
Compound (SMILES): C[C@H](N)C(=O)N(C)C[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: VVDRNCWGZKTBQT-AYGWYOGXSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.21
Compound (SMILES): COC(=O)CCCCCNC(=O)C1CCN(CC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2)CC1
InChIKey: DCDSOQNVCXEQMV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.3146 nM (pChEMBL 9.5)
Descriptors: MW 714.29, ALogP 5.3, HBA 11, HBD 4, PSA 171.72, QED 0.11
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(-n2ccnc2)c(-c2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)c1
InChIKey: MLNUWUHQJIGDSL-PGUFJCEWSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA using UDP-N-acetylglucosamine as substrate incubated for 15 mins and measured by malachite green based colorimetric assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 620.71, ALogP 6.38, HBA 6, HBD 4, PSA 124.93, QED 0.14
Compound (SMILES): Cc1ccc2nc(N)nc(-c3ccco3)c2c1
InChIKey: ZNXYQBMXCGAFAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 225.25, ALogP 2.78, HBA 4, HBD 1, PSA 64.94, QED 0.69
Compound (SMILES): CN1C(=O)c2c3c(nn2CCC1CO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIKey: JGZTZZUXJDLDAX-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.86, ALogP 2.1, HBA 5, HBD 2, PSA 90.7, QED 0.78
Compound (SMILES): O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: OTYQMZBYEDHPIB-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 20 mins by Ellman's method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 512.57, ALogP 4.37, HBA 6, HBD 3, PSA 133.26, QED 0.25
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34)CC2C)cc1
InChIKey: QQHMTJZDXSOMNW-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.04, ALogP 5.25, HBA 5, HBD 0, PSA 53.74, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2F)cc1
InChIKey: HKBUSRPVKQXBON-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 470.55, ALogP 3.1, HBA 5, HBD 3, PSA 101.98, QED 0.41
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)N)ccc2c1
InChIKey: LGRFDJFHSZEAII-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.39, ALogP 1.33, HBA 5, HBD 6, PSA 149.56, QED 0.2
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnn2C)nc(-n2c(NCCO)nc3ccc(F)cc32)n1
InChIKey: VAEPLANRVIWDOY-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of full-length recombinant human ATR/ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.49, ALogP 1.98, HBA 10, HBD 2, PSA 106.15, QED 0.46
Compound (SMILES): Cc1ncccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: BQITUVMFZOMWQL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 308.34, ALogP 3.63, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)nc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: YIBUFPDRWWKMQF-AFARHQOCSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.64, ALogP 2.06, HBA 8, HBD 3, PSA 116.84, QED 0.56
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)c1ccccc1
InChIKey: KBYUURFBINRFOP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 28640 nM (pChEMBL 4.539999961853027)
Descriptors: MW 487.56, ALogP 3.12, HBA 7, HBD 3, PSA 136.93, QED 0.3
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN2CC[C@@H](O)C2)c1
InChIKey: JNTRZIMHSGJVGO-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 530.63, ALogP 4.97, HBA 6, HBD 1, PSA 89.69, QED 0.36
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(F)cc2c1=O)c1cccc(-c2ccccc2)c1
InChIKey: GYEWQHCHICNRTG-ISCRSJHHSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 566.03, ALogP 2.93, HBA 7, HBD 4, PSA 139.34, QED 0.23
Compound (SMILES): COc1ccc(C(C#N)c2nc(SC(C)C)[nH]c(=O)c2C)cc1
InChIKey: RTGCDSXNYDKPLZ-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 = 20669 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.43, ALogP 3.24, HBA 5, HBD 1, PSA 78.77, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2=CCC(F)(F)CC2)NC1=O
InChIKey: XQHWXGQOXZQZFF-HJIXFAFUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1162.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LFZLXYTXUUROTO-NKYRPOHVSA-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 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.93, ALogP 1.64, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: QJBDJEBKHQXECK-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.46, ALogP 3.27, HBA 3, HBD 2, PSA 77.12, QED 0.64
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)[C@H](O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DUVYXNLKUDAJRP-HLYNNXGTSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 648.8, ALogP 1.91, HBA 7, HBD 7, PSA 189.88, QED 0.12
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: KQIOZZYNXRYZGT-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 464.57, ALogP 2.1, HBA 4, HBD 2, PSA 98.82, QED 0.44
Compound (SMILES): COc1cccc([C@@]2(CO)NC[C@H](O)[C@H]2O)c1
InChIKey: BPGFCZZNEXHQIZ-QJPTWQEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 239.27, ALogP -0.79, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): O=C1C(=O)N(CCCCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: VLRVJBVOJDYBIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 3.4, HBA 4, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): CC(C)(O)c1ccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cc1C(F)(F)F
InChIKey: SAHOBYLGOPIZNQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.54, ALogP 6.29, HBA 7, HBD 2, PSA 81.43, QED 0.4
Compound (SMILES): CC(C)(Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc12)C(=O)O
InChIKey: VKHXJKYGFGXZSS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counter
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 456.37, ALogP 5.35, HBA 5, HBD 1, PSA 68.01, QED 0.41
Compound (SMILES): CSc1nnc2ccc(N[C@H]3CC[C@@H](Nc4ccnc(C(F)(F)F)n4)CC3)nn12
InChIKey: GMKXJHWPZHQJQM-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.46, ALogP 3.49, HBA 9, HBD 2, PSA 92.92, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/N1CCCCC1
InChIKey: UTFCQSNTRJJDCY-JXMROGBWSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.92, ALogP 5.11, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1c(C#Cc2ccc(=O)[nH]c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: OSRKBUUKEUNPFT-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 642.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.5, ALogP 3.1, HBA 5, HBD 3, PSA 108.49, QED 0.53
Compound (SMILES): Cc1cc(Nc2nc(NCc3cccc(F)c3)nc3[nH]ncc23)n[nH]1
InChIKey: PNUWZKCIGDXYNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 338.35, ALogP 2.88, HBA 6, HBD 4, PSA 107.2, QED 0.45
Compound (SMILES): Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1ccc(I)cc1
InChIKey: YSYLJMXLXOALSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by biochemical assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 416.23, ALogP 3.18, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): O=S(=O)(O)c1ccccc1Nc1nc(Cl)nc(Nc2ccccc2S(=O)(=O)O)n1
InChIKey: IDRAXNQYNHACIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to influenza A/Beijing/262/95 H1N1 neuraminidase expressed in baculovirus expression system using sialyl-lactose as substrate
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.88, ALogP 2.51, HBA 9, HBD 4, PSA 171.47, QED 0.4
Compound (SMILES): COc1cc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)ccc1F
InChIKey: DGRFHIHEGACPLB-ZIAGYGMSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.43, ALogP 3.35, HBA 4, HBD 1, PSA 57.7, QED 0.87