lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CN2CCCC2)c1
InChIKey: IYMBJIBCJWAVHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 41330 nM (pChEMBL 4.380000114440918)
Descriptors: MW 365.43, ALogP 1.94, HBA 6, HBD 1, PSA 82.55, QED 0.86
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)cc3)c(NCc3ccccc3)n2c1
InChIKey: OCLQQVCZXBJULT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.3, ALogP 5.68, HBA 3, HBD 1, PSA 29.33, QED 0.48
Compound (SMILES): CCCCCn1c(C)c(Cl)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: UKLILSKQHZNKDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.86, ALogP 2.08, HBA 5, HBD 1, PSA 73.1, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: MEFYELBOZHPKOU-ZCTVOPJXSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1773.04
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: FSBNKYLJYHSZQQ-BHVANESWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Mcl1 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 657.79, ALogP 6.39, HBA 6, HBD 2, PSA 106.5, QED 0.17
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c1OC
InChIKey: USVUTKASBNLHNL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.49, ALogP 5.62, HBA 5, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): CCCCOP(=O)(OCCCC)OCCc1ccccc1
InChIKey: OHAPIVDMNFISJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 314.36, ALogP 4.99, HBA 4, HBD 0, PSA 44.76, QED 0.4
Compound (SMILES): CN(C/C=C/c1ccc(F)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: ONXALKVBGBWTJL-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.4, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC[C@H]1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O
InChIKey: DHQBMGRBCCQVRL-BBJINTKBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 604.07, ALogP 4.9, HBA 9, HBD 4, PSA 168.81, QED 0.23
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: QNSQVJOJYKMYTO-ZETCQYMHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): CC(C)N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: QQULVMVNYNDHOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.47, ALogP 2.48, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3ncc(C)c(OC)c3C)c12
InChIKey: NEOQGEIGQJXUML-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.46, ALogP 3.29, HBA 7, HBD 2, PSA 90.88, QED 0.63
Compound (SMILES): Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1
InChIKey: CHCQOGZXIWPSNN-HXUWFJFHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.44, ALogP 2.62, HBA 9, HBD 1, PSA 121.43, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N(C)C)cc2)nc2ccc(Cl)cc2c1O
InChIKey: PJSHTJKWYYEHNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.88, ALogP 3.94, HBA 4, HBD 2, PSA 65.46, QED 0.7
Compound (SMILES): Cc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)c(C)c1
InChIKey: OMERDGJQDUMWSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 546.63, ALogP 4.61, HBA 7, HBD 1, PSA 98.81, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
InChIKey: PXCMKTSOZANSGY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 538.07, ALogP 5.92, HBA 7, HBD 3, PSA 87.75, QED 0.25
Compound (SMILES): Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: NBJNGXLGSCSWMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 381.87, ALogP 2.65, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1cccc(F)c1
InChIKey: GWYBMHHREXPSEH-CDOHHPMZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 616.35, ALogP 6.7, HBA 3, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: POPXORMCWWXAHA-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.86, ALogP 6.07, HBA 3, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): Cc1cc(-c2c[nH]c3cnccc23)ccn1
InChIKey: XWTRRNHUEHPTLP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(F)cc5)cnc34)cccc2c1
InChIKey: BDPASXNXAYPLTI-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 622.72, ALogP 7.72, HBA 6, HBD 2, PSA 83.98, QED 0.16
Compound (SMILES): CC(=O)CC(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OIGPCPVWVSFAGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 325.41, ALogP 2.62, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CC(C)(C)N1CCN(CC#Cc2cccc3nc([C@@H]4CCCN4c4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1
InChIKey: DEGQGJOFZMRMPH-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 587.73, ALogP 3.74, HBA 10, HBD 1, PSA 120.2, QED 0.36
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: XLOXMCIYIXXSJN-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.37, ALogP 4.98, HBA 4, HBD 0, PSA 57.92, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1
InChIKey: AHZJSTBYFZBNMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 516.6, ALogP 4.6, HBA 7, HBD 2, PSA 128.17, QED 0.33
Compound (SMILES): CCOc1ccc2nc3cc(NCc4ccc(OC)cc4OC)ccc3c(N)c2c1
InChIKey: PVEJANUPMQODSU-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 403.48, ALogP 5, HBA 6, HBD 2, PSA 78.63, QED 0.42
Compound (SMILES): C[C@]12OCC[C@@]1(CNc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)CCO2
InChIKey: SMJNFNISZRZOOL-CALCHBBNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.94, ALogP 3.69, HBA 7, HBD 2, PSA 89.55, QED 0.7
Compound (SMILES): Clc1ccc(Cn2cc(CNc3c4c(nc5cc(Cl)ccc35)CCCC4)nn2)cc1
InChIKey: DLGKQUKYEHKDHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 438.36, ALogP 5.67, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): N[C@H]1C[C@]1(F)c1cccc(F)c1
InChIKey: YEXCSASHEQONSV-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CCC(C)C(=O)N1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1
InChIKey: KTMXDIROEKJXJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.44, ALogP 3.61, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): O=C(c1cccc(Nc2nc3ccccc3n3nnnc23)c1)N1CCOCC1
InChIKey: MITWYWKMDDHITQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 1.89, HBA 8, HBD 1, PSA 97.54, QED 0.58
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC4)cc(C)c1O
InChIKey: SJSIKYDYHSSABB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.39, ALogP 3.46, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: SFLJDWKPAAAKBU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.43, ALogP 2.77, HBA 5, HBD 1, PSA 91.96, QED 0.77
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ncccc4Cl)c23)no1
InChIKey: IAWAYNWTMCDCCM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.82, ALogP 3.02, HBA 8, HBD 2, PSA 107.68, QED 0.56
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCCNCC2)cc1
InChIKey: KEXPXBUNMVXDSV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 519.67, ALogP 5.74, HBA 7, HBD 2, PSA 73.75, QED 0.3
Compound (SMILES): CCc1cccc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: GGQJDBOKWQUBOZ-SBUREZEXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 489.54, ALogP 5.51, HBA 5, HBD 1, PSA 65.37, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: NWCGLZSPRJCLHZ-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by Lineweaver-Burk plot analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 498.58, ALogP 3.45, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCN(C)CC3)nc12
InChIKey: GLNBMGCXXBBMNB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.91, ALogP 2.95, HBA 7, HBD 1, PSA 74.49, QED 0.72
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3cccnc3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: HAYCFQKOYRVMTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 30 mins by BTC-AM dye based thallium flux assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 439.44, ALogP 4.83, HBA 5, HBD 2, PSA 100.61, QED 0.61
Compound (SMILES): COCCNCc1cccc(Cc2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: NFPBZMLIFXRGDV-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 503.63, ALogP 3.41, HBA 10, HBD 3, PSA 130.36, QED 0.28
Compound (SMILES): COc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1C
InChIKey: KDALDZRKOBJXIE-VXLYETTFSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human ANO1 channel expressed in HEK293 cells incubated for 10 mins by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.79, ALogP 3.19, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)n(C)n1
InChIKey: ASPPGHLJPNBSKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 555.59, ALogP 4.29, HBA 10, HBD 1, PSA 104.96, QED 0.39
Compound (SMILES): CCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: NHCUKXZPSAUWQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 539.63, ALogP 4.74, HBA 7, HBD 1, PSA 80.45, QED 0.51
Compound (SMILES): Cn1c(C(=O)Nc2cccc(CO)c2)cc2sccc21
InChIKey: KIAURUGMJHCDQI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 286.36, ALogP 2.98, HBA 4, HBD 2, PSA 54.26, QED 0.78
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: YAHBWSUTJNPKIT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 39.52 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.46, ALogP 5.48, HBA 6, HBD 2, PSA 101.9, QED 0.33
Compound (SMILES): CSc1cccc(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)c1
InChIKey: XWOQGICFOJGPSI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 394.43, ALogP 4.28, HBA 7, HBD 0, PSA 71.27, QED 0.6
Compound (SMILES): c1ccc(-c2ncc3c(n2)CCSC3)cc1
InChIKey: BVRZMKNMPAVVQB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase-2 (unknown origin)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 228.32, ALogP 2.93, HBA 3, HBD 0, PSA 25.78, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: FXYCAVLGKXGFSE-OUZQGACWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1042.34
Compound (SMILES): Nc1ncnc2c1c(Cc1cc(F)cc(F)c1)nn2CC1CCNCC1
InChIKey: YJNHTFUUPURWMM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.4, ALogP 2.28, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: CSOHOVNDSVOKJI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.95, ALogP 3.92, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: IOWDPLISFIGCOD-GFCCVEGCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.91, ALogP 5.02, HBA 6, HBD 3, PSA 105.24, QED 0.49
Compound (SMILES): N#CCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: QJQHFZWDAXUMOY-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 induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.52, ALogP 5.03, HBA 3, HBD 1, PSA 57.82, QED 0.72
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2C(=O)O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: BULNEEBWYIZDTB-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.37, ALogP 3.93, HBA 5, HBD 3, PSA 109.49, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(/C=N/CCc3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: QKKDRVZQSPBLSX-RYQLWAFASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4152 nM (pChEMBL 5.380000114440918)
Descriptors: MW 488.59, ALogP 1.9, HBA 7, HBD 2, PSA 158.18, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3nc(C#N)c[nH]3)n2)C1
InChIKey: TZAUCXMBRSNQFL-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.55, ALogP 2.8, HBA 7, HBD 2, PSA 131.84, QED 0.61
Compound (SMILES): O=C(CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21)NO
InChIKey: OCDYJMLRANQSFF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.41, ALogP 2.55, HBA 4, HBD 2, PSA 82, QED 0.48
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: PVSBYQGOQMKGRO-WGSAOQKQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.57, ALogP 2.74, HBA 6, HBD 2, PSA 86.38, QED 0.78
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cn1
InChIKey: OVFNJOOCMRIBEK-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.57, ALogP 3.04, HBA 8, HBD 0, PSA 102.98, QED 0.38
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ncn1
InChIKey: RNENSPXLMHXQGH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.4, ALogP 3.49, HBA 6, HBD 3, PSA 119.23, QED 0.52
Compound (SMILES): CN(C/C=C/c1cccc(Cl)c1)Cc1coc2ccccc12.Cl
InChIKey: FMVDUBUASLAPPB-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.81, ALogP 5.23, HBA 2, HBD 0, PSA 16.38, QED 0.64
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNCCN2CCOCC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: VPADSKSPZOJDAY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 493.52, ALogP 1.84, HBA 10, HBD 1, PSA 128.83, QED 0.21
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN(C)[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: ZZSYNRUICILULX-OQYVTVKQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 509.67, ALogP 0.75, HBA 8, HBD 5, PSA 133.57, QED 0.26
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)nnc1Cl
InChIKey: BJYZYCDBIWVFEN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Ulight-poly(Glu:Tyr)(4:1) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 444.88, ALogP 3.4, HBA 9, HBD 3, PSA 119.52, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JACBWRSIHVZLOG-KSUJVURRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 803.36, ALogP 1.65, HBA 8, HBD 9, PSA 259.66, QED 0.05
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
InChIKey: VLTSKXMDUGTVOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 446.5, ALogP 3.47, HBA 8, HBD 1, PSA 85.81, QED 0.62
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c(CC)nc3ccccc3c2=O)cc1
InChIKey: HHYAHXIELZXJGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 485.57, ALogP 2.39, HBA 7, HBD 3, PSA 139.26, QED 0.4
Compound (SMILES): O=c1cc(CSc2nncn2NCc2ccccc2O)occ1O
InChIKey: ULCYCSRRUYTTOD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.37, ALogP 1.68, HBA 9, HBD 3, PSA 113.41, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(S(=O)(=O)[O-])cc32)cc1.[Na+]
InChIKey: KBQBIKLPTLSLPL-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 455.5, ALogP 0.22, HBA 7, HBD 5, PSA 180.05, QED 0.24
Compound (SMILES): Cc1ccccc1-n1c([C@@H](C)n2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: DGRRTXHMRRNKFX-OAHLLOKOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.47, ALogP 3.33, HBA 8, HBD 1, PSA 104.51, QED 0.49
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOCC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: GJPUEPDRSRFYRD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 479.4, ALogP 4, HBA 4, HBD 2, PSA 82.63, QED 0.68
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)CCCCCBr)C(=O)NC(C)(C)C
InChIKey: WMTKNWVDCHUBKF-FAZYOCGDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Phe-Arg-MCA as fluorogenic substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by fluorimetric analysis
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.44, ALogP 4.9, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): CNC(=S)NCCc1cccc2ncc(OC)cc12
InChIKey: SWYFVIQFPAUXIJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.38, ALogP 1.88, HBA 3, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): COC(=O)c1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1
InChIKey: CTBGCKXPDXMUGQ-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.31, ALogP 2.35, HBA 6, HBD 0, PSA 86.22, QED 0.62
Compound (SMILES): COc1ccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: DSZKDRPMIXOLCO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 527.04, ALogP 7.58, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): C[C@H](O)[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: XBMIDXWAKCFHLJ-FPTDNZKUSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 490.58, ALogP 0.91, HBA 8, HBD 5, PSA 156.43, QED 0.4
Compound (SMILES): COc1ccccc1CN(C)CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: HBXQOVCOKDOGNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 590.67, ALogP 4.9, HBA 9, HBD 1, PSA 108.7, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2F)cc1
InChIKey: XLJGEMMAUPQYOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 388.22, ALogP 2.88, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(NC3CCN(Cc4ccccc4)CC3)cc2C1
InChIKey: ZSHNEFXZTSADHI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.6, ALogP 3.88, HBA 6, HBD 3, PSA 93.11, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(CO)cc2)c2c(Cl)ccnc21
InChIKey: LGVBWTYRZTXNEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.96, ALogP 4.46, HBA 5, HBD 2, PSA 53.32, QED 0.5
Compound (SMILES): O=C(c1cc(OC(F)(F)F)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: UJPHBEZZJUCDTJ-OKILXGFUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.88, ALogP 4.17, HBA 8, HBD 0, PSA 89.52, QED 0.4
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12
InChIKey: NPVYSKNKKIWWJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.43, ALogP 3.45, HBA 5, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3ccc(CNCCCCCCCCNc4ccnc5ccccc45)cc3)s2)cc1
InChIKey: FSUMWOGQLYJNRC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 544.77, ALogP 9.04, HBA 5, HBD 2, PSA 60.74, QED 0.14
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIKey: BSCAWJZUMKSTPZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 2.56, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): Cn1c(-c2ccc(CN3CCCC3)cc2)nc2onc(-c3ccccc3Cl)c2c1=O
InChIKey: MPUWMYUKPMILEZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.9, ALogP 4.5, HBA 6, HBD 0, PSA 64.16, QED 0.49
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(Cl)c3cc(-c4ccc(C(F)(F)F)cc4)cnc32)cc1F
InChIKey: SQFUOLKZWFETNK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.33, ALogP 5.85, HBA 5, HBD 1, PSA 81.06, QED 0.33
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3[nH]c4ccc(O)cc4c23)cc1
InChIKey: BDKHXDQGVVKNQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.37, ALogP 3.32, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): Nc1nccc(Nc2ccccc2)n1
InChIKey: RFRREALVLUCVCA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 3000000 nM (pChEMBL 2.5199999809265137)
Descriptors: MW 186.22, ALogP 1.8, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)nc2n(CCC)c1=O
InChIKey: DZDKJZCUIRHDRB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 500.48, ALogP 3.52, HBA 8, HBD 1, PSA 99.73, QED 0.39
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
InChIKey: QJOXPOLQKMNMLN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 357.29, ALogP 3.85, HBA 5, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Oc1cc(N2CCOCC2)ncn1
InChIKey: JNMOJLRVOMREFO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.52, ALogP 4.34, HBA 8, HBD 2, PSA 114.64, QED 0.59
Compound (SMILES): NC(=O)c1cnc(Nc2ccccc2)cc1N[C@H](CO)c1ccccc1
InChIKey: KICOSYRVTXVGTJ-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 348.41, ALogP 3.07, HBA 5, HBD 4, PSA 100.27, QED 0.53
Compound (SMILES): NC(CF)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: VUBQUMTUINLTQD-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.25, ALogP 3.07, HBA 3, HBD 2, PSA 63.93, QED 0.83
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: RYUWUEPZDKRGER-RSGUCCNWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.47, ALogP 2.57, HBA 8, HBD 2, PSA 115.53, QED 0.39
Compound (SMILES): CCc1nc(N)cc(OC)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
InChIKey: JXTIOCMFEAZVAV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 412.49, ALogP 2.54, HBA 6, HBD 2, PSA 106.78, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC(=O)C1
InChIKey: FQZWNMKPWCGUSW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.82, ALogP 2.38, HBA 7, HBD 2, PSA 107.95, QED 0.73
Compound (SMILES): COC(=O)c1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c2CCCC3=O)c1
InChIKey: NPKQOBAGAPKRFP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.42, ALogP 5.09, HBA 4, HBD 1, PSA 68.39, QED 0.65
Compound (SMILES): O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: OAAZMUGLOXGVNH-QKVOFEMESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 341.45, ALogP 1.94, HBA 3, HBD 2, PSA 60.77, QED 0.88
Compound (SMILES): Cl.Cl.N=C(N)NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: PMTUBVLLVFJRLK-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.35, ALogP 0, HBA 4, HBD 4, PSA 120.96, QED 0.35