lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: DYUXOPJSJUQCGJ-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 473.38, ALogP 3.63, HBA 5, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIKey: AXBUEIBPZRUIGE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.42, ALogP 2.44, HBA 7, HBD 2, PSA 113.77, QED 0.72
Compound (SMILES): Cc1c(C2CCN(Cc3ccccc3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: ZDFWADKBWAZAIM-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CCc1cccc(NC(=O)[C@@H](Cc2ccc(O)c(O)c2)OC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: KQTJKSCNSCEMEY-NOENIZQJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Delta 3CL protease using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 463.49, ALogP 3.88, HBA 7, HBD 5, PSA 136.32, QED 0.19
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c1C(=O)NCc1ccccc1F
InChIKey: WUVILNIDUKXDIM-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 455.3, ALogP 4.18, HBA 6, HBD 3, PSA 104.21, QED 0.5
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CN4CCCCC4C(=O)O)cc3)o2)cccc1-c1ccccc1
InChIKey: CQXCTQUVKUYTKJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.66, ALogP 6.36, HBA 7, HBD 1, PSA 88.69, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2)cc1)C(N)=O)[C@@H](C)CC
InChIKey: UDIPOPMEIJDYIA-TXGZDIOSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 60 mins by Fluo-4 AM calcium flux based FLIPR assay
Measurement: IC50 = 19.17 nM (pChEMBL 7.71999979019165)
Descriptors: MW 3972.04
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.F
InChIKey: JNXDDPIRQLUNHZ-JAAMTFSXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1207.21
Compound (SMILES): C[C@@]1(c2cccc(-c3cccc(Cl)c3)c2Cl)CC(=O)N([C@H]2CCOC[C@@H]2O)C(=N)N1
InChIKey: RKULQZNRBARYRL-SPEDKVCISA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 448.35, ALogP 3.78, HBA 4, HBD 3, PSA 85.65, QED 0.67
Compound (SMILES): Nc1nn(-c2ccc(F)cc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: BSVXBDQGJJPPLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 370.34, ALogP 1.04, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): NC(=O)COc1ccc2c(c1)CCc1ccccc1C2NC(=O)c1ccc(Cl)o1
InChIKey: HMHDZXJXDGGOAF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 410.86, ALogP 3.42, HBA 4, HBD 2, PSA 94.56, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: KXCZUNDCHUWDQB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.18, ALogP 2.79, HBA 6, HBD 2, PSA 117.96, QED 0.67
Compound (SMILES): Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1ccccc1
InChIKey: XKSHWTCHRPCQIU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.82, ALogP 5.41, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CCC(=O)N(CC(C)N1CCN(c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: RUULPPJZSOSSBZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.47, ALogP 3.17, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCCN(C)C)cc4C3)ccc2O)cc1C
InChIKey: XWZYUOOWKPAKRU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 476.64, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): CC(C)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: ZJTVATZAFQTWBD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 404.47, ALogP 2.02, HBA 7, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(CN2c3ccccc3C=C3c4c(cccc42)C(=O)N3C)c1
InChIKey: WWVRYCRQNJOEQZ-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 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.46, ALogP 4.88, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CCN(C)C(=O)Oc1cccc2cc[nH]c12
InChIKey: QHTBSUOSZFYNDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 218.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1nn(C)c2ccccc12
InChIKey: BYVWFEKAGUEUIO-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 526.36, ALogP 5.04, HBA 7, HBD 2, PSA 102.04, QED 0.34
Compound (SMILES): CCc1nc2nc(Nc3ccc4nc(OCCN5CCOCC5)ccc4c3)nc(NC(C)(C)C)c2[nH]1
InChIKey: QMZCNRRABVLQGX-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490.61, ALogP 4.13, HBA 9, HBD 3, PSA 113.11, QED 0.34
Compound (SMILES): CC(C)[C@H](N)CNC(=O)c1nc(Nc2n[nH]c3ccccc23)c2cc(Cl)ccc2n1
InChIKey: YSTNAGJZHGMFNX-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by ADP-Glo plus luminescence kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.91, ALogP 3.62, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)CC)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(CC)cccc3CC)c2)c2cn[nH]c2n1
InChIKey: WERUQCLDRFPUPT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.68, ALogP 5.74, HBA 8, HBD 5, PSA 158.72, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)c(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIKey: OCMXOQFOMBDMCH-BQWYKXAUSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 943.54, ALogP 4.35, HBA 8, HBD 9, PSA 251.16, QED 0.09
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1OC
InChIKey: LFBFYSQVNDLYOX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 563.62, ALogP 3.25, HBA 10, HBD 3, PSA 164.62, QED 0.22
Compound (SMILES): O=C(CCCNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1)NO
InChIKey: DCVCJLLNSGIKLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.35, ALogP 3.24, HBA 6, HBD 6, PSA 165.31, QED 0.14
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NCC)cc1
InChIKey: BWGYVWXVKMBNNX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.5, ALogP 4.99, HBA 5, HBD 2, PSA 68.76, QED 0.48
Compound (SMILES): Cc1cc(N2CCN(Cc3cc(CN4CCCC4)cs3)CC2)nc(N)n1
InChIKey: ZUALJMUKQJFYKW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus-infected Sf9 cells using biotinylated histone H3 peptide substrate incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 372.54, ALogP 2.35, HBA 7, HBD 1, PSA 61.52, QED 0.87
Compound (SMILES): O=C(O)c1ccc2nc([C@H]3CC34CCN(c3nc(OCc5ccc(Cl)cc5F)ncc3F)CC4)n(C[C@H]3CCO3)c2c1
InChIKey: WGJWSPKUAKTYJQ-NHCUHLMSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 596.03, ALogP 5.6, HBA 8, HBD 1, PSA 102.6, QED 0.28
Compound (SMILES): COc1cc(-c2ccc(-c3nc(-c4ccc5[nH]ncc5c4)no3)cc2)cc(OC)c1OC
InChIKey: IDJPHWXKVAWAQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.45, ALogP 4.97, HBA 7, HBD 1, PSA 95.29, QED 0.41
Compound (SMILES): c1ccc(C(CCNC2CCNCC2)c2ccccc2)cc1
InChIKey: XSQZAMQEHSISJA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human SOS1 mediated nucleotide exchange in presence of BODIPY-GDP by fluorescence based analysis
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 294.44, ALogP 3.55, HBA 2, HBD 2, PSA 24.06, QED 0.85
Compound (SMILES): COC(=O)c1ccc(COc2ccc(CNc3cccc(-c4ccccc4)c3OC)cc2CNCCO)cc1
InChIKey: DWNNWZWHCAHHRD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 526.63, ALogP 5.42, HBA 7, HBD 3, PSA 89.05, QED 0.16
Compound (SMILES): CCC1(CC(=O)N2CCC(c3ccc(C#Cc4ccccc4)cc3)CC2)NC(=O)NC1=O
InChIKey: WOZGVVCPYIPRFL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.52, ALogP 3.17, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WPLLGPNHNUOMGV-FOORKGQUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.01
Compound (SMILES): C[C@@]1(c2cccc(-c3ccc(F)cc3F)c2Cl)CC(=O)N([C@H]2CCC(F)(F)[C@@H](O)C2)C(=N)N1
InChIKey: PGXFAIZJBZYGGS-VNMLXUOPSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 483.89, ALogP 4.81, HBA 3, HBD 3, PSA 76.42, QED 0.55
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1[C@H]1C[C@H]1C2
InChIKey: ZSSKOIZKSZYGNN-YOEHRIQHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body using C6-ceramide and UDP-glucose as substrate assessed as reduction in UDP production preincubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo luminometer analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 366.44, ALogP 3.1, HBA 4, HBD 0, PSA 41.37, QED 0.78
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: VWCSZVWZRTZNCH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 337.81, ALogP 4.14, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCC[C@@H](N)C3)cc2)ncc1Cl
InChIKey: YKLOBHHUEIRBCI-QGZVFWFLSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 498.96, ALogP 4.43, HBA 7, HBD 3, PSA 113.24, QED 0.43
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: UAKPWAFLNKBBFC-JYRVWZFOSA-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 327.41, ALogP 2.44, HBA 6, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: XZGCTHDBKJZLGN-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 613.61, ALogP 6.59, HBA 7, HBD 2, PSA 88.19, QED 0.22
Compound (SMILES): O=C(c1ccc(/N=N/c2ccccc2-c2ccccc2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: UQCJAOLEFGIAPF-JEIPZWNWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.01, ALogP 8.43, HBA 4, HBD 0, PSA 49.96, QED 0.23
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NC[C@](C)(N)c3ccccc3)nc21
InChIKey: HQMGDAWDSVAUCD-FQEVSTJZSA-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 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.45, ALogP 3.81, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): O=C(CCN1CCOc2ccccc21)c1ccc2c(c1)OCCO2
InChIKey: YHRMMQXIWCUOLZ-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.36, ALogP 2.93, HBA 5, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2ccc(Cl)cc2)cc1NC(=O)c1csc2ccccc12
InChIKey: MKPTVKFXGKJDCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.05, ALogP 7.18, HBA 5, HBD 3, PSA 83.12, QED 0.21
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2O)Cc2ccccc21
InChIKey: XCPFRZPCIAPKTP-FMIVXFBMSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cccc(O)c1
InChIKey: SQQQTHXTRPWXQA-AATRIKPKSA-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 609.75, ALogP 6.28, HBA 9, HBD 2, PSA 128.44, QED 0.21
Compound (SMILES): COc1cccc2cc(Cn3ccnc3)c(=O)oc12
InChIKey: KHYOLVJGIGSDJJ-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): CC(=O)Nc1nn2c(NC(C)=O)cc(=O)[nH]c2c1/N=N/c1ccc(O)cc1
InChIKey: KDJNHGOIUBWKJB-QZQOTICOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 15910 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.34, ALogP 2.06, HBA 8, HBD 4, PSA 153.31, QED 0.52
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1COCC#CC#CCOC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CBTKACAQYDQTIC-FTFOYFTHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of his-tagged [125I]-ghrelin from eYFP-labelled GHSR1a (unknown origin) transfected in HEK293 cells incubated for 20 mins by radioligand binding assay
Measurement: IC50 = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 2503.76
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n1)CN(C)CC2
InChIKey: HSIFFDHYJKXOHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 506.63, ALogP 4.62, HBA 8, HBD 3, PSA 112.24, QED 0.33
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6CC[C@H](O)CO6)c([N+](=O)[O-])c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: BVMQKWVVOKEHOI-KSLCNRSUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1025.63
Compound (SMILES): CC(C)n1nnnc1C(c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: CFQJLWUSLYRKET-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 362.48, ALogP 3.17, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC5CCC5)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: BNOVUHKABHKYTM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 663.71, ALogP 4.67, HBA 11, HBD 2, PSA 132.61, QED 0.21
Compound (SMILES): Nc1nn(-c2cccc3cccnc23)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: BDVWNDNVGKVFGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.4, ALogP 1.45, HBA 8, HBD 4, PSA 148.05, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cnn(C7CCOCC7)c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: HEHIDXMRYPIDIV-HSZRJFAPSA-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 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 637.71, ALogP 4.18, HBA 10, HBD 1, PSA 96.06, QED 0.32
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2cc3sc(NC(=O)C4CCC(NC(=O)c5cccs5)CC4)nc3cc2F)ccc1F
InChIKey: YXGIWRZAYDYOHD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human wildtype full length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 714.74, ALogP 8.56, HBA 7, HBD 3, PSA 109.42, QED 0.13
Compound (SMILES): COc1c(OCCNCCCF)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIKey: HAOCZFGTCUQABN-NIYFSFCBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.6, ALogP 4.58, HBA 5, HBD 2, PSA 58.75, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2CCOc2cccc(C(F)(F)F)c2)cc1
InChIKey: PECZKLJOTXTMQB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.45, ALogP 4.76, HBA 5, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: QPRZZQIINVCWIK-DHWXLLNHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 727.89, ALogP 2.74, HBA 8, HBD 6, PSA 223.79, QED 0.05
Compound (SMILES): Cc1cc(OCC2CCOC2)cc(C)c1-c1cccc(COc2ccc([S+]([O-])CC(=O)O)cc2)c1
InChIKey: LEWGLRZUYSZWLH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 90.15 nM (pChEMBL 7.039999961853027)
Descriptors: MW 494.61, ALogP 5.16, HBA 5, HBD 1, PSA 88.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCOCCNC(=O)CC2C3CC4CC(C3)CC2C4)cc1
InChIKey: JNYWFTQZIJBJEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.6, ALogP 1.66, HBA 5, HBD 3, PSA 127.59, QED 0.45
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: LLQXGXPLKBHEAI-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 382.81, ALogP 3.84, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZXDDMQWKXGSSLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 103.57 nM (pChEMBL 6.989999771118164)
Descriptors: MW 525.96, ALogP 6.25, HBA 4, HBD 1, PSA 61.36, QED 0.34
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: PSWLJFBVFRPCFU-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: PUDSDEKTPDXOGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 577.05, ALogP 3.81, HBA 10, HBD 4, PSA 148.14, QED 0.21
Compound (SMILES): CN1CCC(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)CC1
InChIKey: PKTOUJGGRSCUFS-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.39, ALogP 2.23, HBA 4, HBD 3, PSA 89.7, QED 0.69
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccccc1)CSC2)c1cccc2ccccc12
InChIKey: MGZAAOPLLMSJHP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 5.02, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cl.Fc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2nc(NC3CCCC3)sc2c1
InChIKey: OTJUQCOGSMZGDC-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 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.64, ALogP 4.79, HBA 9, HBD 3, PSA 90.89, QED 0.33
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NITOMKRJPSBTAR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.66, ALogP 4.41, HBA 8, HBD 3, PSA 146.16, QED 0.2
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4oc(C)nc4c3)oc12
InChIKey: TZDQKZXAVLFVAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.47, ALogP 5.23, HBA 6, HBD 1, PSA 69.66, QED 0.37
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(C(N)=O)ccc2OC2CCNC2)c(Cl)c1Cl.Cl
InChIKey: XJAQTTZYNFWYAR-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 397.26, ALogP 2.72, HBA 4, HBD 4, PSA 109.24, QED 0.62
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BIBOXTKJWZZDDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.61, ALogP 2.74, HBA 6, HBD 3, PSA 112.76, QED 0.44
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](F)(Cn2cnn3cccc3c2=O)C2(CCCC2)C1
InChIKey: ARWZHNSAIHFTDY-FQRUVTKNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 456.61, ALogP 4.6, HBA 5, HBD 0, PSA 59.61, QED 0.66
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc(Cl)c3)O2)nc(N2CCOCC2)n1
InChIKey: NTQIPRAJUPQTGB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 463.93, ALogP 3.52, HBA 9, HBD 2, PSA 110.78, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cc1
InChIKey: VLQZCOBOICZCBY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 2.53, HBA 7, HBD 2, PSA 106.1, QED 0.7
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(CN1CCN(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)[C@@H]3CC[C@@H]31)n2C[C@@H]1CCO1
InChIKey: IWGQDTBPTGGMKA-XOWXHGTASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP accumulation by HTRF method
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 649.12, ALogP 5.82, HBA 9, HBD 1, PSA 98.52, QED 0.25
Compound (SMILES): O=C(NCc1cn2cc(CNCCCC(F)(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: WCBSSEMHNVKFNE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 27.67 nM (pChEMBL 7.559999942779541)
Descriptors: MW 458.44, ALogP 2.7, HBA 7, HBD 2, PSA 92.8, QED 0.4
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(COc4cc(-c5nc(C(F)(F)F)n(C)n5)c(C)nc4N3)C2)c(F)cn1
InChIKey: SYULZWFVMLMMHI-SPSFWMDKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 535.5, ALogP 3.33, HBA 9, HBD 1, PSA 107.29, QED 0.51
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DJMQVDNYVWNBAD-DBWZWNDFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 782.31, ALogP 7.34, HBA 11, HBD 1, PSA 139.29, QED 0.11
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC2(CCC(N3CC4(COC4)C3)C2)CC1
InChIKey: CMEVKCKYTPUROA-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP derived from HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 394.51, ALogP 2.48, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC2(CCC2)C1
InChIKey: DIEYNIFGMNOMED-BJYRRAHNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 639.72, ALogP 1.74, HBA 6, HBD 4, PSA 153.78, QED 0.28
Compound (SMILES): O=c1cc(OCCCN2CCOCC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: CHMQSJBOLSPVLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 15660 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.42, ALogP 2.96, HBA 6, HBD 0, PSA 64.8, QED 0.49
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1Cl)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: NKZNWMQOXRMFOA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 567.16, ALogP 5.1, HBA 6, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIKey: QJRFBKYETDVAJQ-ZEQKJWHPSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 613.73, ALogP 5.13, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@]3(CCCO3)CC2)s1
InChIKey: QSEUFBIFHKKWEZ-AOVWKMQPSA-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 516.02, ALogP 5.09, HBA 9, HBD 1, PSA 108.35, QED 0.45
Compound (SMILES): C[C@@H]1NC(=O)c2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: SSZDAFBCWHVROA-BNDGGGGKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1149.26
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
InChIKey: IKLVGWRLIUFEIO-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 transfected in HEK293T cells assessed as inhibition of PMA-induced superoxide production preincubated for 15 mins followed by PMA stimulation and measured after 10 mins by Amplex-red based analysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 432.92, ALogP 3.71, HBA 6, HBD 2, PSA 74.56, QED 0.51
Compound (SMILES): OC(CNCc1ccc(-c2ccccc2)cc1)Cn1c2ccccc2c2ccccc21
InChIKey: TXOPJZDHTYNPTO-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 406.53, ALogP 5.61, HBA 3, HBD 2, PSA 37.19, QED 0.37
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1Cl
InChIKey: IFWDFAOQSYOSFH-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 616.97, ALogP 7.22, HBA 5, HBD 4, PSA 99.69, QED 0.23
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3ccc4nccnc4c3)cc(C3CC3)nc21
InChIKey: RVJKRSHQWADRLI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.09, HBA 6, HBD 1, PSA 85.59, QED 0.58
Compound (SMILES): COc1cccc(C2CCC(=O)NC2=O)c1
InChIKey: OFWOWWYYKQJQHS-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 1.22, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CC(=O)N2CCCCC2C1
InChIKey: XVWZUMYLDUPVRN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 450.47, ALogP 1.71, HBA 5, HBD 1, PSA 95.48, QED 0.66
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc3scnc3c2)cc1
InChIKey: BJSOKPJKPQZFGK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 5952 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.4, ALogP 4.54, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCCN3CCCCC3)CC2)n1
InChIKey: QXTMCQNRVDIHMG-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 633.79, ALogP 3.62, HBA 12, HBD 0, PSA 87.91, QED 0.34