lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3[nH]1)C2
InChIKey: IHGINCKADNEOLW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 596.15, ALogP 5.34, HBA 5, HBD 2, PSA 100.73, QED 0.22
Compound (SMILES): CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1
InChIKey: LBSMEKVVMYSTIH-UHFFFAOYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to GRP78 (unknown origin) assessed as dissociation constant
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.59, ALogP 4.79, HBA 6, HBD 2, PSA 91.4, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: HIQKRTPFZJUVIH-ITLDBNEPSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to full length human His-tagged ROR1 (937 residues ) assessed as dissociation constant by SPR analysis
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2271.54
Compound (SMILES): Nc1nnc(-c2ccco2)cc1N1CCC[C@@H]1C1CC1
InChIKey: MBUDJBOBUGETRX-GFCCVEGCSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.34, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.93
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: NWLYHXPRUONCMU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.7, ALogP 5.66, HBA 10, HBD 2, PSA 108.4, QED 0.27
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(OCc2ccccc2)cc1.[I-]
InChIKey: NPLDYPFBALYVLK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 328.48, ALogP 4.52, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): Cl.Cl.NCc1ccc(OCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: SKUYZAGCVBEGSS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.42, ALogP 3.56, HBA 4, HBD 3, PSA 90.37, QED 0.59
Compound (SMILES): O=C1CC(c2nc(Cc3ccc(F)cc3)no2)CCCN1c1ccc(F)cc1
InChIKey: YIMGGNBBDCCEHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: DEGSKQLDUFOSPO-PSXNISQTSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 593.98, ALogP 1.52, HBA 11, HBD 5, PSA 203.14, QED 0.11
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc(OC(F)(F)F)cc1)C2(C)C
InChIKey: NSZFINQPEJKIKA-QGZVFWFLSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 551.57, ALogP 5.64, HBA 6, HBD 1, PSA 83.58, QED 0.35
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1
InChIKey: IWVVMXLUZMFNPU-OSRDWZCQSA-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 618.69, ALogP 1.64, HBA 12, HBD 5, PSA 173.11, QED 0.16
Compound (SMILES): [Br-].[Br-].c1cc2c(N3CCCCC3)nc[n+](Cc3ccc(SSc4ccc(C[n+]5cnc(N6CCCCC6)c6ccsc65)cc4)cc3)c2s1
InChIKey: QSHBULBKJKUYLM-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 683.01, ALogP 8.36, HBA 8, HBD 0, PSA 40.02, QED 0.11
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: VJDSJCCROCIYLT-SJKWTCMVSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1283.31
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4CCC[C@@H]4C)cc3n2)cc1
InChIKey: JAKVKNFSMDQANM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 425.51, ALogP 2.91, HBA 6, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccc(CCn2ccnc2C(=O)O)cc1
InChIKey: CHFAMMIUDVKUKS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.83, HBA 4, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc3cc(O)c(O)c(O)c3c(=O)[nH]2)cc1
InChIKey: PBJCUMRCGPPGPS-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 = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 284.27, ALogP 2.02, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: DNWSNDYODYMMSH-IXTKIZILSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 891.49, ALogP 2.21, HBA 10, HBD 7, PSA 280.5, QED 0.08
Compound (SMILES): Cc1cnccc1-c1cccc(COc2ccc([S+]([O-])CC(=O)O)cc2)c1
InChIKey: AZSDAYVSXYFUCW-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 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.45, ALogP 3.83, HBA 4, HBD 1, PSA 82.48, QED 0.63
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nccn3nccc23)CC1)c1c(F)cccc1Cl
InChIKey: VDWDCVWZPOOUKG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 550.99, ALogP 4.93, HBA 8, HBD 1, PSA 84.65, QED 0.33
Compound (SMILES): C=CCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCC=C)s3)nn2)c1
InChIKey: YZGTXEWHUIYWRS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 25.06 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.71, ALogP 5.71, HBA 8, HBD 2, PSA 118.99, QED 0.15
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(Cl)c(Cl)cc32)N1
InChIKey: MTEMSUVZVZGWRT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.27, ALogP 5.18, HBA 6, HBD 1, PSA 69.29, QED 0.61
Compound (SMILES): COc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JJMWRKOHPNUEJN-CTZVOZSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCC#CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: WMHGFJMAIKSUNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 645.61, ALogP 1.66, HBA 16, HBD 2, PSA 244.31, QED 0.12
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VDCXFDBQFFXWNJ-BZSNNMDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.51, ALogP 1.93, HBA 5, HBD 3, PSA 113.6, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ccccc4-n4nccn4)cn3)c2c1
InChIKey: RWXWYBBNWMWQEJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 = 4631 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.47, ALogP 3.45, HBA 7, HBD 2, PSA 102.65, QED 0.41
Compound (SMILES): Cc1ccccc1C(CNC(=O)c1cc2ccccc2s1)N(C)C
InChIKey: ZFRNFRJZLVGQDZ-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 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1ccnc3ccccc13)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: XUEWFMNWVHUNEE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 498.56, ALogP 3.86, HBA 6, HBD 1, PSA 104.61, QED 0.41
Compound (SMILES): COc1c(COc2ccc(CN[C@H](C(=O)O)[C@H](C)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: CWLFQYSYEXBIQP-UGDMGKLASA-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 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 552.63, ALogP 5.32, HBA 7, HBD 3, PSA 121.04, QED 0.2
Compound (SMILES): NC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OYTWVSRTDWODGB-OWLWSTIZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of recombinant human galectin-3 expressed in Escherichia coli BL21 (DE3) cells binding to 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.39, ALogP -5.15, HBA 11, HBD 8, PSA 203.16, QED 0.22
Compound (SMILES): Nc1ncc(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: SJIXENZXPLVOOX-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.37, ALogP 1.57, HBA 9, HBD 1, PSA 112.17, QED 0.81
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: WZEWZFAHLWCGMX-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 = 18370 nM (pChEMBL 4.739999771118164)
Descriptors: MW 534.57, ALogP 3.84, HBA 9, HBD 3, PSA 149.6, QED 0.25
Compound (SMILES): NS(=O)(=O)Nc1ccc(Cc2n[nH]c(=O)c3ccccc23)c(C(F)(F)F)c1
InChIKey: WHMOTQFBSOVQLI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 398.37, ALogP 2.15, HBA 4, HBD 3, PSA 117.94, QED 0.62
Compound (SMILES): COc1ccc(CNc2c(C(=O)O)ccnc2C(=O)O)cc1
InChIKey: SYTJPUSALDXSBZ-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.29, ALogP 2.1, HBA 5, HBD 3, PSA 108.75, QED 0.75
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@H](N)Cc1c[nH]cn1
InChIKey: WHKKPMXVDZCOTG-QGZVFWFLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.39, ALogP 2.09, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): Clc1cccc(N2CCN(C3c4ccccc4CCCCn4nnnc43)CC2)c1
InChIKey: KANYHDPGEAOGRE-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 408.94, ALogP 3.57, HBA 6, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCNCC2)cc1C
InChIKey: HSRWDJDZWGVKOZ-MRXNPFEDSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.56, ALogP 2.92, HBA 5, HBD 3, PSA 96.53, QED 0.63
Compound (SMILES): COC(=O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OC
InChIKey: VFORQMKDNUDXAK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.61, ALogP 5.58, HBA 6, HBD 1, PSA 81.7, QED 0.25
Compound (SMILES): COc1cc(N2CCC(N3CC(F)(CO)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: KDPRBUIUQXHALH-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 TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 699.57, ALogP 5.22, HBA 11, HBD 3, PSA 128.63, QED 0.2
Compound (SMILES): COc1cc2c(Cc3ccc(N(C)S(N)(=O)=O)cc3)nn(C)c(=O)c2cc1OC
InChIKey: GWGDGNPLWKVXNK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 418.48, ALogP 1.18, HBA 7, HBD 1, PSA 116.75, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](C)[C@@H]2C[C@@H]2C2=C(CNC2=O)[C@@H]1[C@H](C)CCC=C(C)C
InChIKey: KIYADJUWKSIHMA-VLFIBQBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate relative to control
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.51, ALogP 4.02, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): O=C1CC2(CN(CCCc3ccc(F)cc3)C2)CN1c1ccccc1
InChIKey: ZRANIADWTWTXLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 338.43, ALogP 3.5, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@@H]3CCC[C@H](O)C3)s2)cn1
InChIKey: IMFMQSPYMLRGSU-NWDGAFQWSA-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 511.94, ALogP 4.49, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): Cn1cc[n+](C)c1Br
InChIKey: BVUQSVSAXBSDPG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 176.04, ALogP 0.61, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6COCCO6)c([N+](=O)[O-])c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: MNJLDGWQAOWCNL-CLIDBQJJSA-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 = 5.76 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1011.6
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccccc3F)c2)cc1F
InChIKey: DSRZPDMGAONAGR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 292.29, ALogP 4.57, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: XVIHVXMWBXWGEA-DFBULROASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to 6x-His-TEV-tagged human MDM2 (17 to 111 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1718.03
Compound (SMILES): COc1cc2c3c(cc4ccccc4c3c1OC)N(C(=O)c1cc[n+](Cc3ccccc3F)cc1)CC2.[Br-]
InChIKey: WESSSYMJWIWRAO-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 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 493.56, ALogP 5.69, HBA 3, HBD 0, PSA 42.65, QED 0.23
Compound (SMILES): O=C(NCc1cn2cc(CNC3CNC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: AGXIWNKZPVGUND-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.45, ALogP 0.33, HBA 8, HBD 3, PSA 104.83, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIKey: OGAXIHIXSFCZCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): NCCCNCCCCNCCCNc1cc2nc(-c3ccccc3Cl)[nH]c(=O)c2cc1F
InChIKey: UEAYNKFJXGVWBQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.01, ALogP 3.49, HBA 6, HBD 5, PSA 107.86, QED 0.23
Compound (SMILES): O=C(O)c1cccc(C(=O)NOCc2ccccc2)n1
InChIKey: NQSNQSIXYIEAOV-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 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 272.26, ALogP 1.64, HBA 4, HBD 2, PSA 88.52, QED 0.81
Compound (SMILES): Nc1ccc2cc(OCCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: GUBXCVOQLFKXMX-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 441.5, ALogP 3.59, HBA 9, HBD 2, PSA 126.99, QED 0.35
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: VGSOWHKANVNNDG-HWHRFOGPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.54, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1cc(O)c2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CC[N@@+]1(C)[O-]
InChIKey: DOVWONXHNKLPLU-ZUOKHONESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.36, ALogP 2.89, HBA 5, HBD 1, PSA 70.98, QED 0.64
Compound (SMILES): O=C(O)c1nccn1CCCc1ccccc1
InChIKey: DILSIJUSCNBOKF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 2.21, HBA 3, HBD 1, PSA 55.12, QED 0.86
Compound (SMILES): CCn1nnc(C(c2ccccc2F)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: SFRLEXFFRYUMMA-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 > 48800 nM (pChEMBL 4.311999797821045)
Descriptors: MW 400.89, ALogP 3.4, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5cccnc5)ccc4OC)cc32)c1
InChIKey: AQOABJZISSUACA-GHRIWEEISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)nc2N)cc1
InChIKey: JBKQYCIKKDHHAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.46, ALogP 2.75, HBA 7, HBD 4, PSA 140.95, QED 0.34
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2cccc(CO)c2)c1
InChIKey: YGTNGNSUAHEGHE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor stably expressed in CHO cells incubated for 60 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 2.46, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: FFWMPANYEJDPRU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.54, ALogP 3.96, HBA 5, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): COc1cnccc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: VOBXXCFLERZSPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.5, ALogP 3.91, HBA 8, HBD 1, PSA 94.07, QED 0.53
Compound (SMILES): O=c1oc2cc(OCCCCn3cc(COc4ccc(-c5oc(=O)c6c(Cl)cc(Cl)cc6c5-c5ccccc5)cc4)nn3)ccc2c(-c2ccccc2)c1-c1ccc(OS(=O)(=O)O)cc1
InChIKey: WLOPGCHKBVOOBV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin in human plasma measured after 10 mins by chromogenic substrate hydrolysis assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 928.8, ALogP 11.09, HBA 12, HBD 1, PSA 173.19, QED 0.06
Compound (SMILES): N#Cc1cc(C2CC2)c2ncc(CO)c(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: SODTVAIRVHVJBO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 373.41, ALogP 3.82, HBA 6, HBD 2, PSA 87.4, QED 0.71
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: YXDDCQAOJIJVSR-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 = 8889 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.96, ALogP 4.43, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): C[C@@H](NC[C@H]1C[C@@H](c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: AYUXYIIKYHLSJZ-VAOAXWNLSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 455.53, ALogP 6.31, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COC(C)(C)C2)s1
InChIKey: AXLYVDAVPZSHMF-LBPRGKRZSA-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 475.96, ALogP 4.16, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)C1CC1)CC2
InChIKey: IGXUZDWWSKXPGV-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.51, ALogP 3.14, HBA 5, HBD 1, PSA 74.35, QED 0.71
Compound (SMILES): CCCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIKey: BTVKSBMZVONCPT-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.43, ALogP 4.25, HBA 3, HBD 2, PSA 67.01, QED 0.51
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: APEXNMHXWBGADO-ILXRZTDVSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 0.62, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)cn12
InChIKey: CODIVPAHFDEUEG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in Il-1beta production preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.23, ALogP 1.65, HBA 7, HBD 1, PSA 94.18, QED 0.63
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(F)F
InChIKey: ARXQRVVEKOEUEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 441.44, ALogP 3.79, HBA 7, HBD 1, PSA 83.2, QED 0.47
Compound (SMILES): CNCCCn1ccc2c(-c3ccc(C#N)cc3)c(-c3ccc4c(cnn4C)c3)ncc21
InChIKey: SMRORBCILSOJLG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.52, ALogP 4.74, HBA 6, HBD 1, PSA 71.46, QED 0.4
Compound (SMILES): O=C(NCc1cn2cc(CNCC3(O)CCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UVBXJGOIFVSUGA-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 = 11.53 nM (pChEMBL 7.940000057220459)
Descriptors: MW 446.51, ALogP 1.67, HBA 8, HBD 3, PSA 113.03, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3ccsc23)cc1
InChIKey: JHGDMWCVSVMLJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.38, ALogP 2.84, HBA 6, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: CVYLXIJAOLPMJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.4, ALogP 2.34, HBA 6, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/C2CNC2)[C@@H](O)[C@H]1O
InChIKey: HTDDSGWGRCEXGP-UTWGOEEISA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.25, ALogP 0.17, HBA 8, HBD 4, PSA 118.45, QED 0.55
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCNC3)cn2)c1
InChIKey: KUHMZCRPMQXRPT-INIZCTEOSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 using 14C decanoyl-CoA as a substrate pre incubated for 2 hrs followed by substrate addition measured after 40 mins by Trilux Microbeta reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.45, ALogP 2.22, HBA 8, HBD 2, PSA 111.15, QED 0.61
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1ccc(Cl)c(Cl)c1
InChIKey: DDKTXRPKEPYIOF-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.26, ALogP 3.87, HBA 3, HBD 3, PSA 100.87, QED 0.56
Compound (SMILES): Cc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: ZCTKVIDJFYSUSK-GZVDNEBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 5.06, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: FKCATCQHVCOBCX-WFGJKAKNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin)
Measurement: Kd <= 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 3.57, HBA 8, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: WCYMGNPKOMMLLN-GFCCVEGCSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.35, ALogP 2.94, HBA 5, HBD 1, PSA 68.18, QED 0.93
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cnn(C)c2)c2c(N)ncnc21
InChIKey: QUSVDDKMJMRGPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 470.93, ALogP 3.81, HBA 10, HBD 1, PSA 118.15, QED 0.42
Compound (SMILES): COc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)nc1
InChIKey: HQTXJTOLJPDLBW-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.52, ALogP 2.23, HBA 6, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): CO[C@@]1(c2cccc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: ZKKYEYMOMQIPLG-FQEVSTJZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.42, ALogP 2.86, HBA 6, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)Nc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: KMGIEDRCYQDJBB-KEXUJGGDSA-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 463.47, ALogP 2.01, HBA 9, HBD 3, PSA 131.42, QED 0.42
Compound (SMILES): O=C(O[C@H]1[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H]1OC(=O)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: POUVKZOIXCLAAG-IHTYRUMXSA-B
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1957.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2n[nH]c3ccccc23)CC1
InChIKey: PRHPXINWHDFVQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: IDYHOZNQVFMTNM-MPHZKQTNSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 2132.54
Compound (SMILES): CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: HBMQBZGCNNDJPN-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 TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 664.19, ALogP 5.59, HBA 11, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): O=C1CCCC2=C1CN(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: MOAAHRQSKSONTG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 335.75, ALogP 2.6, HBA 5, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): C[C@@H](C#N)NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIKey: DKWBJZZQZKHHKV-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 13.31 nM (pChEMBL 7.880000114440918)
Descriptors: MW 354.44, ALogP 2.92, HBA 5, HBD 2, PSA 94.88, QED 0.88
Compound (SMILES): CNCCCOc1ccc(CNc2ccccc2Oc2ccc(C#N)cc2)cc1
InChIKey: HYYWKQJMMDQWBB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 387.48, ALogP 4.95, HBA 5, HBD 2, PSA 66.31, QED 0.48
Compound (SMILES): Cc1nn(C)c2c(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: DLNIDLISGPMNQY-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.44, ALogP 2.79, HBA 8, HBD 1, PSA 96.25, QED 0.56
Compound (SMILES): C[C@H]1CCN1c1nc(N2CCC3(CC3C(=O)O)C2)cc(C(F)(F)F)n1
InChIKey: WMXDFQLDKYVMNB-YLTRJXTNSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.35, ALogP 2.4, HBA 5, HBD 1, PSA 69.56, QED 0.9
Compound (SMILES): CN(C)C1(CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)CCCC1
InChIKey: MZZNJWVIWBAYRS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.44, ALogP 3.71, HBA 4, HBD 1, PSA 50.16, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: HLSXELDJNMQUEP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 2475 nM (pChEMBL 5.610000133514404)
Descriptors: MW 359.39, ALogP 4.1, HBA 5, HBD 1, PSA 77.24, QED 0.59