lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cncc(NC(=O)c2ccc(C=O)cc2O)c1
InChIKey: ATDNOGZPIKJJDZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.3, ALogP 1.92, HBA 5, HBD 2, PSA 82.53, QED 0.84
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cn[nH]c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: JFSJERWBWSRHJA-LJQANCHMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 553.59, ALogP 3.35, HBA 8, HBD 2, PSA 97.69, QED 0.38
Compound (SMILES): CC(F)(F)C(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2
InChIKey: PZGWULNYSQCJQJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.77, ALogP 1.95, HBA 5, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cccc(F)c4)c3c2)c1
InChIKey: QLXITFDAFDYZRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 367.41, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1CCO
InChIKey: IOCWSIHQACDCKI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 314.3, ALogP 1.17, HBA 7, HBD 4, PSA 115.81, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)CSc1ncc2c(n1)-c1cccnc1CC2
InChIKey: DIKYWZUDUGEQDD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 313.43, ALogP 3.34, HBA 5, HBD 0, PSA 55.74, QED 0.64
Compound (SMILES): CC(C)n1ncc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc21
InChIKey: AOJFOPIRIZECFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 1510.1 nM (pChEMBL 5.820000171661377)
Descriptors: MW 578.03, ALogP 6.55, HBA 8, HBD 4, PSA 125.44, QED 0.16
Compound (SMILES): O=C(/C=C/c1c(Br)cccc1Br)c1ccccc1O
InChIKey: AZDALSACOQAYFY-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 382.05, ALogP 4.81, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Oc1ccc(-c2cc3cccnc3[nH]2)cc1Cl
InChIKey: FQUUFGSCGLMGJB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 244.68, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OC)cc1OC)CC2=O
InChIKey: NBIJGBGFCIDZKC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7998.34 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.34, ALogP 3.42, HBA 5, HBD 0, PSA 53.99, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)o2)cc1
InChIKey: KGNGEBHBPOOKOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 40.07 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.4, ALogP 2.54, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(c2ccccc2F)C(=O)N1O
InChIKey: UKUYXXPXIVHQHS-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.25, ALogP 2.33, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): Cc1cc(-c2cnc(C3CC3)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: GYIYZWNYLZCQDU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.51, ALogP 2.36, HBA 7, HBD 0, PSA 84.59, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2cc(O)c(O)c(O)c12
InChIKey: QBKSDNWJJWGBRJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 304.69, ALogP 2.36, HBA 5, HBD 4, PSA 106.44, QED 0.52
Compound (SMILES): O=C(O)CC1Sc2nnc(Cc3ccc(Br)cc3)n2N=C1c1ccc(Cl)cc1
InChIKey: BWGPJTANFXCCTH-UHFFFAOYSA-N
Target: Proteasomal ubiquitin receptor ADRM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16186
Assay: Binding affinity to Rpn-13(unknown origin) pru domain assessed as dissociation constant by NMR analysis
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 477.77, ALogP 4.49, HBA 6, HBD 1, PSA 80.37, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(F)(F)F)cc1
InChIKey: WRGUWHIIMYKKDV-PWRGDLIESA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 462.38, ALogP -0.78, HBA 7, HBD 6, PSA 165.42, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: HUSLICSGYCKUIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 736.7 nM (pChEMBL 6.130000114440918)
Descriptors: MW 330.15
Compound (SMILES): Cn1ncc2c(NCC3CCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VDBXGUKKVVVRDD-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(OCc4c(F)c(F)c(F)c(F)c4F)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: VUWPVSBSQQUOAG-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 545.38, ALogP 4.83, HBA 5, HBD 4, PSA 128.3, QED 0.11
Compound (SMILES): COCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNc2cccc(Cl)c2)s1
InChIKey: DHSUZNKVALZDLX-NRFANRHFSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of N-terminal FLAG-His8-tagged human Wip1 (2 to 420 residues) expressed in bac-to-bac baculovirus expression system infected Sf9 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.06, ALogP 4.85, HBA 5, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3ccc(F)cc3)cc1)CC2.[Br-]
InChIKey: DSKLHEFMNMPKDX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](C(=O)Nc2ccc3ccc(NC4CCC4)nc3c2)O1
InChIKey: NBXZGSQHILNJKH-FJIJXJHWSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 525.57, ALogP 3, HBA 11, HBD 4, PSA 158.03, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(/C=C/c2cc(O)cc(O)c2)c1)N1CCCCC1
InChIKey: IAQHPXDCPGKVAX-KRHXFINASA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.43, ALogP 4, HBA 4, HBD 3, PSA 81, QED 0.57
Compound (SMILES): COCc1cc(-c2cn(C3COC3)c3cnc(NC(C)=O)cc23)nc([C@]2(OC)CCOC2)c1
InChIKey: GTXKSTKFOCDTPI-DEOSSOPVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 452.51, ALogP 3.04, HBA 8, HBD 1, PSA 96.73, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: PNTWKCZDCNTHQU-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 613.61, ALogP 6.59, HBA 7, HBD 2, PSA 88.19, QED 0.22
Compound (SMILES): O=c1c2cc(-c3ccccc3-c3nn[nH]n3)ccc2nc(-c2ccc(Cl)s2)n1Cc1ccc(Cl)cc1
InChIKey: CMFAKVPPNAGYLY-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: Inhibition of Schistosoma japonicum GST by spectrophotometric analysis
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 531.43, ALogP 6.33, HBA 7, HBD 1, PSA 89.35, QED 0.28
Compound (SMILES): Cc1ccc2cc(C(=O)NCC(c3ccccc3Cl)N(C)C)sc2c1
InChIKey: VJZYTTPGINKYES-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.92, ALogP 4.9, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: CHYDGCAKEPRIKG-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457.46, ALogP 4.29, HBA 8, HBD 3, PSA 102.91, QED 0.38
Compound (SMILES): Cc1cc(C(=O)O)cc2c1nc(CN1CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)C=N1)n2C[C@@H]1CCO1
InChIKey: OQQAEBAGBIADKA-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.297 nM (pChEMBL 9.529999732971191)
Descriptors: MW 569.6, ALogP 4.08, HBA 10, HBD 1, PSA 129.1, QED 0.32
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Sc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SZZXHHLKAFFDIM-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.54, ALogP 6.76, HBA 6, HBD 2, PSA 104.22, QED 0.2
Compound (SMILES): CSc1cccc(Nc2nc(-c3cccc(C)n3)nc3ccccc23)c1
InChIKey: BPPMNNHHNOVTGM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.47, ALogP 5.47, HBA 5, HBD 1, PSA 50.7, QED 0.49
Compound (SMILES): CNc1cc[n+](C/C(F)=C/c2ccc3c(c2)ncn3-c2c(C)noc2C)cc1.O=C[O-]
InChIKey: ONNFPFDTSIXTOE-HVHKRRFMSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.43, ALogP 3.97, HBA 5, HBD 1, PSA 59.76, QED 0.53
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(=O)O)cc5)c4)C3)c2)CC1.Cl.Cl
InChIKey: GDAJXVRISYHICJ-ASMAMLKCSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 527.63, ALogP 3.69, HBA 6, HBD 2, PSA 106.08, QED 0.5
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3cccnc3)C2=O)c1I
InChIKey: JBYYOMCVYNRACA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.26, ALogP 1.76, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccnc4ccccc34)cn2)s1
InChIKey: MGBZVKFQSSXFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.45, ALogP 3.67, HBA 5, HBD 1, PSA 85.94, QED 0.6
Compound (SMILES): CCOc1cncc(-c2ccc(CNC3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC3)nc2)n1
InChIKey: RAUUHIMHHHMZDZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.56, ALogP 2.41, HBA 9, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: QWVFFKSIBZACDC-PYFQTBGNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 771.83, ALogP 1.99, HBA 8, HBD 9, PSA 261.23, QED 0.14
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: QWCRMGBICLCWQQ-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 541.46, ALogP 4.54, HBA 5, HBD 2, PSA 85.51, QED 0.39
Compound (SMILES): CC1(C)CCN(Cc2ccc([C@H]3C[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2)CC1
InChIKey: DZRZQCZXZMCJFT-IYERYRBDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 514.47, ALogP 3.85, HBA 7, HBD 3, PSA 100.43, QED 0.49
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2n1
InChIKey: NDFVALQBDGMWPS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.79, ALogP 3.39, HBA 4, HBD 2, PSA 96.36, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1CC2
InChIKey: UBXDKCGIZLJVFB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.88, ALogP 4.6, HBA 4, HBD 0, PSA 42.85, QED 0.6
Compound (SMILES): Cl.Clc1cc2nc3c(nc2cc1Cl)[C@@H]1CCC(C3)N1
InChIKey: OMMOOKOXPLBBKZ-PNBBGPGFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.16, ALogP 3.29, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(NC(C)=O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: NKIKVMCFMWIVIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 496.35, ALogP 6.35, HBA 7, HBD 2, PSA 98.26, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc5c(ccn5CCN5CCOCC5)c4)n3)s2)CC1
InChIKey: JNNFPIMXKKWCRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 675.86, ALogP 5.97, HBA 10, HBD 1, PSA 105.48, QED 0.19
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Br)c3ccccc23)c1
InChIKey: WHMCRDQNRHVJKR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.21, ALogP 3.86, HBA 2, HBD 0, PSA 36.17, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(CN2C[C@H]3CN(C)C(=O)N3C[C@@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIKey: NQLPXBMSKXZQOD-DUXSXAKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 577.04, ALogP 2.35, HBA 9, HBD 2, PSA 127.67, QED 0.48
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: DVZORWAPBGBTCT-PTNGSMBKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.37, HBA 4, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
InChIKey: VNLJLUGLNRIXOB-QJYUSYPVSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 679.66, ALogP -4.64, HBA 19, HBD 8, PSA 300.06, QED 0.09
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c(o1)C1CCN(CC1)C2
InChIKey: LQKIQSJLXCYGOX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLR3 in human Whole blood cell assessed as reduction in IL-1beta production preincubated for 0.5 hrs followed by LPS treatement for 3.5 hrs and further addition of ATP measured after 45 mins by ELISA assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.55, ALogP 3.46, HBA 5, HBD 2, PSA 91.65, QED 0.76
Compound (SMILES): CNc1nc(=O)c(-c2c(F)cccc2F)c2cc(C(F)(F)F)ccn12
InChIKey: ZXSMFUYIPPZSMQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.27, ALogP 3.7, HBA 4, HBD 1, PSA 46.4, QED 0.71
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cc(C)cc(C)c2)c(C(F)(F)F)c1
InChIKey: QXZXHHZDXJHHCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.35, ALogP 5.57, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2ccsc12
InChIKey: BLEUNEGDEJKBRF-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 351.44, ALogP 3.46, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1cn[nH]n1
InChIKey: TUKSARDPXKOEOZ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 285.28, ALogP 2.32, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CCc1n[nH]c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2
InChIKey: NLFIURXIRTXRJC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length MPS1 (unknown origin) using fluorescein-labeled MBP-derived peptide as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs in presence of ATP by FP assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 555.69, ALogP 3.97, HBA 9, HBD 3, PSA 116.23, QED 0.3
Compound (SMILES): CSc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cccc(O)c2)cc1
InChIKey: FOPISBKKKVDXOY-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 556.75, ALogP 4.09, HBA 6, HBD 3, PSA 106.94, QED 0.27
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: JOUJWIXXJPKANQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 409.47, ALogP 3.83, HBA 8, HBD 1, PSA 110.02, QED 0.66
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: XVCXDFLMGZZAIX-XWSJACJDSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.52, ALogP 0.61, HBA 6, HBD 3, PSA 121.96, QED 0.5
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OCC3CCC3(F)F)cc2)CC1
InChIKey: JXJBWJGLHJBONX-FLXSOZOKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 473.52, ALogP 2.13, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: OJNDDNNHXCTUFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.38, ALogP 2.17, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: OHDHTEIXDCVGBE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.56, ALogP 3.55, HBA 6, HBD 2, PSA 116.67, QED 0.57
Compound (SMILES): O=C(N[C@@H](CO)C1CCCCC1)C1CC12COc1ccccc12
InChIKey: ORDBXQDTJCEXHD-WUJZJPHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.41, ALogP 2.39, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: OKNSUIHICKGIQC-ZBHJSYSASA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1783.98
Compound (SMILES): COc1cccc(OC)c1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: HMJZTVPWVHZNOC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.23, ALogP 2.83, HBA 7, HBD 0, PSA 79.13, QED 0.59
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)cn1
InChIKey: PRYMIKVZRZRLIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.38, ALogP 1.38, HBA 6, HBD 1, PSA 111.18, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(C(F)(F)F)nc12
InChIKey: PSBGIZFZMCQXFG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 606.31, ALogP 6.94, HBA 6, HBD 2, PSA 93.45, QED 0.24
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)C1CC1)C2
InChIKey: IFWQCEOGVFGOTC-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.51, ALogP 3.14, HBA 5, HBD 1, PSA 74.35, QED 0.71
Compound (SMILES): CC(=O)NCCc1cc(O)c(O)cc1C(=O)c1ccc(O)c(O)c1
InChIKey: MWERCMBDYBQURK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition and measured after 2 mins by fluorescence based analysis
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 331.32, ALogP 1.42, HBA 6, HBD 5, PSA 127.09, QED 0.42
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: MSFIPWKDPOSQLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.46, ALogP 3.32, HBA 5, HBD 1, PSA 67.45, QED 0.74
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(Br)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: QWGSBQIYLPVBRG-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.2, ALogP 3.31, HBA 4, HBD 4, PSA 119.07, QED 0.47
Compound (SMILES): COc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(=C2)N(C)C3=O
InChIKey: PKYPYBIJEGBNLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.35, ALogP 3.4, HBA 5, HBD 0, PSA 57.23, QED 0.86
Compound (SMILES): CCCCCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2cc1OC(C)=O
InChIKey: AQDASCSKQKHQGP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 30 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.52, ALogP 5.7, HBA 6, HBD 0, PSA 74.33, QED 0.21
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(Cl)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: ITKJDKBWMFFNLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.89, ALogP 4.17, HBA 4, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): CN1C[C@]2(C)CCCN2[C@H](CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1(C)C
InChIKey: MKGGAGMEAQQYBM-BWKNWUBXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by ATP addition measured after 1 hrs by resazurin staining based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 474.67, ALogP 3.06, HBA 5, HBD 2, PSA 81.75, QED 0.7
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: WAAWFZAMZGNKQF-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): Cc1ccc(CC2C(C)(C)CCCC2(O)C(F)(F)F)cc1
InChIKey: DJJSNCWPZMUIPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 300.36, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCC(C7CN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: ZXEZOPTWSHMEHU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 875.99, ALogP 4.81, HBA 12, HBD 1, PSA 180.24, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(C)c(Br)c2Br)c(C(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIKey: QARIVUGDUQOTIB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 579.25, ALogP 4.78, HBA 4, HBD 4, PSA 120.52, QED 0.31
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccc(O)cc1
InChIKey: YOTUWAKCOHQXBL-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 609.75, ALogP 6.28, HBA 9, HBD 2, PSA 128.44, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIKey: ONUVKKUEBKTVTL-UXBLZVDNSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 12.36 nM (pChEMBL 7.909999847412109)
Descriptors: MW 589.01, ALogP 6.8, HBA 5, HBD 2, PSA 92.79, QED 0.3
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IFNNZNNEDXXKAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 607.01, ALogP 4.24, HBA 5, HBD 2, PSA 138.81, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCNC1)S(=O)(=O)c1ccc(NO)cc1
InChIKey: OGKBGZFAIDDNIT-NKKJXINNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 504.65, ALogP 1.83, HBA 7, HBD 5, PSA 131, QED 0.28
Compound (SMILES): Cc1cc(Cl)cc(NC(C(=O)c2ccc(F)cc2)c2ccc(F)c(Cl)c2)c1
InChIKey: AMMMTSXRCODCEK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 19710 nM (pChEMBL 4.710000038146973)
Descriptors: MW 406.26, ALogP 6.62, HBA 2, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: KLKPEJVMWOZNHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.51, ALogP 5.81, HBA 4, HBD 2, PSA 81.33, QED 0.29
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)NC3CC3)CC2)n1
InChIKey: UUPJHRCMPMVVSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 618.74, ALogP 3.02, HBA 11, HBD 1, PSA 100.88, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(C)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: ZXYITDGKYOBFAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 471.51, ALogP 3.26, HBA 7, HBD 1, PSA 71.34, QED 0.57
Compound (SMILES): CC(=O)c1csc2c(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)nc12
InChIKey: OUNGMMWESLJSQB-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 393.47, ALogP 3.66, HBA 7, HBD 1, PSA 84, QED 0.53
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1
InChIKey: NKOHBUUCRADLQD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.44, ALogP 3.45, HBA 8, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc2s1
InChIKey: KQSCYRQTJHYJBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.69, ALogP 4.57, HBA 9, HBD 1, PSA 107.45, QED 0.33
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: VWYNMJYSZBVKAI-GKOSEXJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 480.58, ALogP 4.41, HBA 8, HBD 2, PSA 92.9, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4OC)n3)s2)CC1
InChIKey: GJYDCNDBRVKOIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 638.79, ALogP 5.52, HBA 10, HBD 1, PSA 109.78, QED 0.25
Compound (SMILES): COc1ccc(C(=O)OCCc2scc(Cc3cnc(C)nc3N)c2C)cc1
InChIKey: OGRDVVXOIGEYTE-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.5, ALogP 3.74, HBA 7, HBD 1, PSA 87.33, QED 0.61
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCC(F)(F)F)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: VZHMZJYVSCWQIX-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 531.58, ALogP 5.22, HBA 7, HBD 1, PSA 113.6, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCOCCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: BSRRATHPYWJBJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 505.68, ALogP 4.61, HBA 6, HBD 2, PSA 65.04, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)C(=O)NCc1cccnc1
InChIKey: SOAYYWKJGVKGEN-GOTSBHOMSA-N
Target: Peptidyl-prolyl cis-trans isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q63J95
Assay: Inhibition of TEV cleavable N-terminal His6-tagged Burkholderia pseudomallei MIP expressed in Escherichia coli BL21 gold (DE3) cells using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate by chymotrypsin based coupled assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.63, ALogP 2.75, HBA 5, HBD 2, PSA 108.47, QED 0.52