lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZMPKQQXOEJEFCX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.15, ALogP 3.26, HBA 6, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): CN(CCO)C(=O)c1cc(C2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: PYLKMTMTNKLTHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.54, ALogP 3.31, HBA 7, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C
InChIKey: LDWOPDNBKVJPIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.91, ALogP 2.91, HBA 6, HBD 1, PSA 96.83, QED 0.68
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2c1C
InChIKey: NLSDBWJLFQJRDI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 404.4, ALogP 3.63, HBA 7, HBD 1, PSA 128.75, QED 0.38
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: FOFPAMIXQUGXDZ-HNNXBMFYSA-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 350.42, ALogP 3.51, HBA 3, HBD 1, PSA 69.97, QED 0.81
Compound (SMILES): O=C1COC(c2ccc(/N=C/c3ccccc3)cc2)=NN1
InChIKey: PEPXZDLVRWGWQD-LICLKQGHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.25, HBA 4, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIKey: MLNOGJLNUKUYDQ-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 447.46, ALogP 3.72, HBA 4, HBD 3, PSA 100.29, QED 0.56
Compound (SMILES): O=S(=O)(NCCn1c(-c2cccs2)cc2ccccc21)c1ccccn1
InChIKey: XKXRQJGEXCKDGJ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 383.5, ALogP 3.74, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cc(C(=O)O)ccn2)C3=O)cc(C)c1Cl
InChIKey: XXBUSBDYQLJUJO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 674.63, ALogP 7.73, HBA 7, HBD 1, PSA 102.48, QED 0.16
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc(O)c2O)c1
InChIKey: OCDNZFVLXSAJCE-CMDGGOBGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc2cnccc2c1
InChIKey: FFDPPCOWDPNSRM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 291.35, ALogP 3.6, HBA 2, HBD 2, PSA 54.02, QED 0.77
Compound (SMILES): CCCCCCCCC#Cc1ccc(CN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: XRQDWBZEJGLGQQ-DYTRJAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Inhibition of human recombinant Glepp-1 catalytic domain using DiFMUP as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 577.64, ALogP 8.46, HBA 3, HBD 2, PSA 77.84, QED 0.13
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CC[C@H](NC(C)=O)CC1
InChIKey: KYQAYXJARQZWAG-SHTZXODSSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.56, ALogP 3.65, HBA 7, HBD 4, PSA 108.04, QED 0.47
Compound (SMILES): C[n+]1c2ccccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21.F[B-](F)(F)F
InChIKey: YORKUFKQURBMSZ-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.57, ALogP 6.79, HBA 1, HBD 1, PSA 24.11, QED 0.28
Compound (SMILES): C[C@@H](Nc1nn(C)c(=O)c2cccnc12)[C@@H](c1ccccc1)N(C)C
InChIKey: OFKKYVMUDLMESU-DYVFJYSZSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of biotinylated small molecule ligand from His/FLAG-tagged PCAF bromodomain (719 to 832 residues) (unknown origin) after 15 mins by AlphaLisa method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.43, ALogP 2.43, HBA 6, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): O=c1nc(N/N=C/c2ccc3c(c2)OCO3)c2cn[nH]c2[nH]1
InChIKey: PCGJRBOPUMWPSU-LNKIKWGQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.26, ALogP 0.82, HBA 7, HBD 3, PSA 117.28, QED 0.49
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C(=O)N(C)C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: VROUGOSZOZPFNU-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.65, ALogP 3.97, HBA 4, HBD 0, PSA 30.03, QED 0.64
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c(Oc2ccc(F)cc2F)cc1CN1CCOCC1
InChIKey: ZSGRXPZLDFWJRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 558.61, ALogP 4.2, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CC(C(=O)O)C4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1.Cl
InChIKey: LCENKAUWAMPZAN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.54, ALogP 3.59, HBA 7, HBD 1, PSA 83.83, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: VBYYBIMYVVYULH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 515.5, ALogP 5.05, HBA 7, HBD 2, PSA 105.58, QED 0.31
Compound (SMILES): COc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: LCJOPRGXIDZYBE-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 603.56, ALogP 4.48, HBA 10, HBD 3, PSA 173.07, QED 0.11
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1C[C@@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-PKTZIBPZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN2[C@@H]3CC[C@@H]2CC(c2cccc(C(N)=O)c2)C3)cc1
InChIKey: VUUPLKWLEBEACC-DHIUTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 376.54, ALogP 4.99, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: PGHVVJPXLMHXBA-LHEWISCISA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 731.96, ALogP 5.99, HBA 6, HBD 3, PSA 137.91, QED 0.06
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(C(N)=O)cc3)c12
InChIKey: GDVQFRBLGOJAFQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.28, ALogP 1.18, HBA 5, HBD 3, PSA 134.47, QED 0.65
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCOCC3)c12
InChIKey: WKUHYPQTIPSULE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.26, ALogP 0.25, HBA 6, HBD 2, PSA 103.85, QED 0.74
Compound (SMILES): Cc1ccc(-c2noc(C(F)(F)F)c2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1
InChIKey: GXQAVIKDMYPJSN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.38, ALogP 5.79, HBA 4, HBD 1, PSA 72.56, QED 0.46
Compound (SMILES): CC(C)(S)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIKey: HUUVCEAYCSEBQJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.26, ALogP 3.36, HBA 3, HBD 2, PSA 54.37, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)o2)COc2ccccc21
InChIKey: MXFYWJGZIMCVJB-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 377.4, ALogP 2.42, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
InChIKey: DHVYOQJAIUYUNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 379.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 577.08, ALogP 6.91, HBA 8, HBD 2, PSA 103.83, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccc(Cl)cc3)nn12
InChIKey: VZALZVDKYCHOHT-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 decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.25, ALogP 4.56, HBA 5, HBD 1, PSA 72.42, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC[C@@H]2C(=O)NO)cc1
InChIKey: MRZSOAZZNSUPLS-GFCCVEGCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.43, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(Br)cc1
InChIKey: OUMCMDRPMVVZCJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 559.46, ALogP 8.55, HBA 3, HBD 3, PSA 87.66, QED 0.22
Compound (SMILES): CCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: VRYITVOLVJXHSJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.26, ALogP 1.63, HBA 6, HBD 1, PSA 101.03, QED 0.89
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: FFQYFZDMTKFPDM-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 498.56, ALogP 1.75, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1CC2Nc1ncnc(Nc2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: KCHWZVYWYXJBDP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 504.57, ALogP 3.34, HBA 10, HBD 2, PSA 156.66, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCCC21.[I-]
InChIKey: KOLCADRWYFMZFP-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: TXMSSTXNRQZQDT-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.65, ALogP 4.04, HBA 6, HBD 2, PSA 96.97, QED 0.4
Compound (SMILES): c1cc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)cc(C2CCNCC2)c1
InChIKey: PMACZYRZYCCPKP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 405.54, ALogP 4.83, HBA 5, HBD 1, PSA 50.53, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: UQCGNXYOUQLLPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 523.7 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JMCIPOCGNQTZQT-NHDHXMBVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs by fluorescence analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2180.75
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C1CCCN1CC2
InChIKey: ZNGIYFCATPLRNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1c(-c2ccccc2)noc1C
InChIKey: YAJHDFKCHQMQDM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.45, ALogP 4.68, HBA 7, HBD 0, PSA 91.52, QED 0.55
Compound (SMILES): CC(C)N(C/C=C/c1ccc(C(F)(F)F)cc1)CC1=COC2C=CC=CC12.Cl
InChIKey: TXNADEQQGMSUOS-IPZCTEOASA-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 375.43, ALogP 5.45, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIKey: GIQNDKZFMBWVIF-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.45, ALogP 3.13, HBA 8, HBD 1, PSA 99.73, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccccc2)CC(C)C)cc1
InChIKey: LOYIXSPTTWITNQ-KRWDZBQOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 410.44
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccccc3F)nc2)c1
InChIKey: VINHABQTWNXMAK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 278.33, ALogP 4.18, HBA 2, HBD 0, PSA 25.78, QED 0.72
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6c(CCC(=O)O)nc7ccccc76)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SHEYTUYGSZPYJX-OUGGSRGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 714.94, ALogP 8.12, HBA 8, HBD 1, PSA 124.79, QED 0.29
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)c(C)c2)ncn1
InChIKey: CTQWBODLLAHCOP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.28, ALogP 5.57, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccc(Cl)cc21
InChIKey: CRAGHAGEXPAYKO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 309.71, ALogP 3.27, HBA 3, HBD 1, PSA 67, QED 0.65
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@@]21CC[C@H](OC)[C@@H](CC)C1
InChIKey: XWPKJWXXVQEOTC-CXPDZNFNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.5, ALogP 3.45, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): O=C(c1nc(-c2cccc(Cl)c2Cl)cs1)N1CCOCC1
InChIKey: NLPCGJGNMZKIPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 343.23, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): COc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: DDXAAHDVGNFNMM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 1.92, HBA 7, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): CC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1Cl
InChIKey: XEWUTRVIUVZVMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 408.86, ALogP 5.84, HBA 4, HBD 1, PSA 42.22, QED 0.58
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)NCC)cc3)c2c1N
InChIKey: ZCPRCYSVIYGEKE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 514.7, ALogP 5.82, HBA 8, HBD 2, PSA 113.19, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccnc5)ncnc43)C2)n1
InChIKey: FFVIVTCGXATTRT-CALCHBBNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.47, ALogP 2.67, HBA 8, HBD 2, PSA 110.51, QED 0.5
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@]2(C)CCOC2)c1O
InChIKey: DNXKACKCTLURQN-ACJLOTCBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.91, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: YIBRRLAMNLXGFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.93, ALogP 5.09, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: MREZOHBMPINXNX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.37, ALogP 2.34, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCOc3ccc4ccc(=O)oc4c3)ccc2c1
InChIKey: QDTHXIATRDGOIR-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C=O)cnn3c2)CC1
InChIKey: ZYJQELHTQSMKFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)O
InChIKey: BMBOCTHETPPESB-CAPFRKAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 948.42 nM (pChEMBL 6.019999980926514)
Descriptors: MW 455.99, ALogP 3.77, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCn4cnnc4C3)cc2)[C@@H](N(C)C)C1
InChIKey: ZYIDRRJCQVTXNC-VWNXMTODSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.56, ALogP 3.28, HBA 6, HBD 0, PSA 40.43, QED 0.62
Compound (SMILES): Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2n1
InChIKey: HQEKGUANNJMHFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 348.86, ALogP 2.18, HBA 7, HBD 2, PSA 65.44, QED 0.77
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1
InChIKey: FQLXWXLXLAAIRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.57, ALogP 5.42, HBA 6, HBD 1, PSA 59, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ccccc2)c2nncn2c1NCc1ccco1
InChIKey: SUYOGZKZVOCZTH-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 315.34, ALogP 3.47, HBA 6, HBD 1, PSA 79.15, QED 0.62
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIKey: ORAVPNLVGRWTEP-HHHWCONFSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1481.8
Compound (SMILES): COc1nn(C)c2cccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: FQLWTPWEAMRLDR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.26, ALogP 3.69, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCOC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: RBFWIGCXCSBGDT-AJKMGBEJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.9, ALogP 0.81, HBA 11, HBD 3, PSA 132.37, QED 0.48
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CC[C@H](O)C5)n4)CCC3)cc2)cn1
InChIKey: NOSJALSMQXVYAR-INIZCTEOSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.44, ALogP 2.15, HBA 8, HBD 2, PSA 114.19, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCCC2(c3ccc(Cl)cc3)CCNCC2)cc1F
InChIKey: DQKUHWQVKPXMEY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 515.01, ALogP 4.36, HBA 7, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): O=c1cc(-c2ccc(CCl)cc2)oc2c1ccc1ccccc12
InChIKey: FMLVMQIQBSZNAM-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 39.23 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.78, ALogP 5.35, HBA 2, HBD 0, PSA 30.21, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(Cl)c(Cl)c5)ncnc43)C2)n1
InChIKey: FULPDCCIDPUWGS-IYBDPMFKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.38, ALogP 4.58, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: KROOMUDDAFBWIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.37, ALogP 3.83, HBA 6, HBD 1, PSA 78.91, QED 0.75
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc([S+](C)[O-])nc2)C3)ccc2c1COC2=O
InChIKey: YAYSCQJYTVSJEE-LJPZCQIFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 469.61, ALogP 2.82, HBA 7, HBD 1, PSA 88.96, QED 0.53
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(C(F)(F)F)cc3)c3cccnc3n2)c1
InChIKey: HLSTYTZITBLFCH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.37, ALogP 5.46, HBA 5, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): [O-][S+](Cc1ccsc1)C(c1ccccc1)c1ccccc1
InChIKey: UJEYZCGGXJBRQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.46, ALogP 4.79, HBA 2, HBD 0, PSA 23.06, QED 0.62
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCOC)ccc31)OCO2
InChIKey: PBTTZSSLQDEUPI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 569.57, ALogP 3.79, HBA 10, HBD 2, PSA 150.68, QED 0.24
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1
InChIKey: DKGZXXQSVKWPRW-NSHDSACASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.81, ALogP 2.81, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: XNTWWHKKRVWSRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2421 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.85, ALogP 4.96, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1)NO
InChIKey: LLFKETNCAMHDIE-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 56.84 nM (pChEMBL 7.25)
Descriptors: MW 412.8, ALogP 3.85, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): c1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1
InChIKey: ISNUVLPBKHDGCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 290.37, ALogP 3.82, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): c1cc(CC2CCCNC2)c2c(c1)OCO2
InChIKey: IODPJMSGGWBSSR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 219.28, ALogP 1.96, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cccc(OC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: IKYMQUGAALTSMB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.36, ALogP 5.26, HBA 8, HBD 2, PSA 103.83, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)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: LNQPYYBGLQBUEO-FXRUNAACSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1061.39
Compound (SMILES): NC(=O)Cn1cc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c2n1
InChIKey: XOVIZSKBBMSMQJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.81, ALogP 3.51, HBA 6, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@H](NC(=O)C3CC3)C2)[nH]n1
InChIKey: CXEXTVGTDZRKJS-NSHDSACASA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by ITC
Measurement: Kd > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: YFGWOIUCXMGHFJ-MYVNYAGQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1032.22
Compound (SMILES): Cc1cc(-c2nc3ccc(N4CCOC[C@@H]4C)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O
InChIKey: YLEDCQXDSIBBCZ-PMACEKPBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins in dark by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.56, ALogP 4.54, HBA 6, HBD 0, PSA 52.29, QED 0.47
Compound (SMILES): Cc1cc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)ccc1O
InChIKey: UFNDUDYGPWPHDE-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 418.47, ALogP 6.18, HBA 5, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)c1ccc4cccnc4c1O3)CCCC2
InChIKey: KIKQXFWUWFWQLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.46, ALogP 5.38, HBA 4, HBD 1, PSA 61.03, QED 0.42
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cnc(C)s1
InChIKey: ZABXNFMLAKXBKB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.37, ALogP 2.85, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12
InChIKey: QCXSPIQLVJHNHV-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at recombinant human beta1 adrenergic receptor expressed in CHO cells assessed as accumulation of cyclic AMP after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 2.87, HBA 6, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): CNCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: GMAVZOAXIGWUEM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 490.03, ALogP 4.84, HBA 8, HBD 3, PSA 105.24, QED 0.39