lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@H](CN)C2)c1
InChIKey: GVEIJKANJLOMJH-RTBURBONSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.57, ALogP 3.82, HBA 6, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): O=c1ccc2ccc(OCC3CCCN(CCCO)C3)cc2o1
InChIKey: RNMXKJQESIXQCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.39, ALogP 2.27, HBA 5, HBD 1, PSA 62.91, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: VEXIKOBXIPCAHQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible IL-6 gene expression pre-incubated for 24 hrs before poly(I:C) stimulation for 4 hrs by qRT-PCR analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): C=CC(=O)NCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: QYSHAEHPLLSZKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.51, ALogP 4.12, HBA 6, HBD 3, PSA 119.23, QED 0.3
Compound (SMILES): CC#CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
InChIKey: FCHSPYQBYVKMQM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.53, ALogP 3.45, HBA 7, HBD 5, PSA 133.06, QED 0.24
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(-c2c[n+]3cccnc3[nH]2)c2ccccc21.[Br-]
InChIKey: PCBLXOWERVRMOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 3.01, HBA 4, HBD 1, PSA 71.85, QED 0.49
Compound (SMILES): Fc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: XDJQLZOPVNEPPF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Cc1cc(-c2cc(S(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: QTKXRTXDKCFCNC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.42, ALogP 3.47, HBA 6, HBD 1, PSA 93.53, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: XIZNXSSAZSFJJR-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 490.93, ALogP 1.03, HBA 11, HBD 3, PSA 168.47, QED 0.45
Compound (SMILES): Nc1ncc(-c2ccc(F)cc2)cc1-c1cc2c(cn1)C(=O)NCC2
InChIKey: SNICONAACPGOEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 334.35, ALogP 2.82, HBA 4, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): c1ccc2c(c1)CCO[C@]21CC[C@@H](NCC2CCCCC2)CC1
InChIKey: AQZKAHGFUOVNTK-TYKWCNGQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 313.49, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(N2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UGUFCTWMFSPKFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.05, ALogP 5.11, HBA 6, HBD 0, PSA 50.08, QED 0.31
Compound (SMILES): Cl.O=C(O)c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIKey: AQWGCOHKTNHEJP-DCJTZURGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 518.58, ALogP 5.42, HBA 8, HBD 2, PSA 114.52, QED 0.21
Compound (SMILES): COCCn1cc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)cn1
InChIKey: DDLVSBCIWOYZKM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.68, ALogP 3.08, HBA 9, HBD 3, PSA 110.33, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc1)C(=O)O
InChIKey: ZNFAMHOVLGRTJF-BYYHNAKLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.48, ALogP 5.84, HBA 6, HBD 1, PSA 104.27, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: ODRSQSHLRTWKOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.3, ALogP 3.21, HBA 7, HBD 4, PSA 151.99, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: SGEICJVOGBDTKF-CQSZACIVSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.52, ALogP 1.83, HBA 7, HBD 1, PSA 113.42, QED 0.78
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: LWHQMSMLWVYUDX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.49, ALogP 3.58, HBA 9, HBD 3, PSA 118.88, QED 0.38
Compound (SMILES): O=C(Cn1cccc(O)c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: PEFBFISDEVURKN-NRFANRHFSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 445.48, ALogP 2.51, HBA 6, HBD 3, PSA 113.42, QED 0.36
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccccc3C#N)c3ccc(C)cc23)CN1
InChIKey: PSYCGSHIWWCPCO-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of enterokinase activated recombinant mouse C-terminal His6-tagged KLK7 (Gln22 to Arg249 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 378.46, ALogP 3.12, HBA 6, HBD 1, PSA 87.25, QED 0.76
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(Cl)cc2)c(C)o1
InChIKey: JDVFHOGRTDGKIW-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus H5N1 (A/chicken/Hubei/327/2004) matrix protein 2 transfected in yeast assessed as yeast growth restoration measured after 46 to 48 hrs
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 299.78, ALogP 3.03, HBA 3, HBD 1, PSA 59.31, QED 0.94
Compound (SMILES): CN(CCOc1ccccc1)c1nc(-c2cncnc2)nc2ccccc12
InChIKey: XWUVLZBOOOLDBW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.42, ALogP 3.6, HBA 6, HBD 0, PSA 64.03, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: JQZOKQKGSDJYCV-RUZDIDTESA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 560.44, ALogP 5.55, HBA 5, HBD 2, PSA 104.29, QED 0.32
Compound (SMILES): COCc1nc(-c2ccnc(N3CCN(C(=O)c4ccc(/C=C5\Oc6c(C(N)=O)cccc6C5=O)cc4)CC3)n2)no1
InChIKey: RXQSBZSFRJPXHW-JCMHNJIXSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 567.56, ALogP 2.35, HBA 11, HBD 1, PSA 166.87, QED 0.33
Compound (SMILES): COCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCC[C@@H](NC1=O)C(=O)N2
InChIKey: HTSRJCYFMOFFNE-KEVKATSASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.75, ALogP 2.92, HBA 6, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: CZKJTHJSBGCUGF-LJQANCHMSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 166.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 457.51, ALogP 1.5, HBA 8, HBD 2, PSA 127.59, QED 0.49
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCNC2
InChIKey: VDONAVXHUBXBTE-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 437.52, ALogP 2.6, HBA 7, HBD 2, PSA 73.64, QED 0.57
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CCN(C(=O)CC3(C#N)CCC3)C2)CC1
InChIKey: BZYMYXQZRRHYCR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 379.55, ALogP 4.32, HBA 3, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc(CSc3ccccc3)n2)CC1
InChIKey: BLSFBNPNIDSZLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 316.43, ALogP 1.5, HBA 7, HBD 1, PSA 71.17, QED 0.86
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(CO)c2)c(C#N)c1-c1ccco1
InChIKey: AWILPOCGXGKWER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.41, ALogP 3.45, HBA 7, HBD 2, PSA 119.86, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UTRLCJVXTOCKGU-ZJIOSZMNSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 836.01, ALogP -2.14, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XDLBJPZUPJWBDN-FFKHOODQSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4811.31
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: OVFVSTOSPLYTQE-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 624.14, ALogP 7.38, HBA 4, HBD 3, PSA 111.73, QED 0.13
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(C3CC3)CC2)c1
InChIKey: ZORJTHKAWROIGI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.32, ALogP 1.84, HBA 4, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): CCOc1ccc(CN2CCOCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: KAEUUNXMWQFQQK-BQAIUKQQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.57, ALogP 2.43, HBA 6, HBD 3, PSA 97.05, QED 0.55
Compound (SMILES): Cc1ncc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)cn1
InChIKey: HMTUWDMGNWHLSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 394.43, ALogP 3.88, HBA 6, HBD 1, PSA 90.99, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: SCHOVIIGZHPBMD-AEKRRFLYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 811.88, ALogP 1.38, HBA 9, HBD 5, PSA 206.79, QED 0.26
Compound (SMILES): COc1cc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: YBYUYRGOJUYIJL-KCSSXMTESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 760.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 603.66, ALogP 3.71, HBA 11, HBD 1, PSA 161.13, QED 0.12
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: STQPVYHCDNSBIJ-AWEZNQCLSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 474.45, ALogP 0.98, HBA 7, HBD 6, PSA 204.15, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AJVLAWJRJGVGKI-LMZBPRJZSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2118.48
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1
InChIKey: WDBNGXLHMZSUEI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.63, ALogP 5.69, HBA 7, HBD 1, PSA 110.96, QED 0.33
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(C4CCNCC4)cc3)sc2n1
InChIKey: CRYLYJCGHZGFEU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.54, ALogP 3.63, HBA 5, HBD 3, PSA 80.04, QED 0.62
Compound (SMILES): N#Cc1c(/N=C/c2ccc(O)cc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: RUYOIFKVHOOUJH-DHRITJCHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.31, ALogP 4.78, HBA 5, HBD 2, PSA 90.41, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: RLBYKRSCHUVFAG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.09, ALogP 7.68, HBA 6, HBD 0, PSA 55.52, QED 0.27
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: HZGKGNXWFDHDLU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 481.57, ALogP 4.26, HBA 5, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): CC(=O)NCSC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: PYFADYYVJHKSAG-HNADJUDZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 2448.88
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
InChIKey: PYEVWZHTBYTQQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by Alphalisa assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): Cc1nc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C)[nH]c(=O)c1C
InChIKey: IFNCCPKDSYXQMS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.42, ALogP 2.08, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NCCO2
InChIKey: AYCHBVJNOSVGEC-CYBMUJFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.42, ALogP 1.33, HBA 6, HBD 2, PSA 110.96, QED 0.79
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCO)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: QYNMWWFWGBKARG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 386.54, ALogP 5.32, HBA 4, HBD 2, PSA 67.37, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3[C@H](CC(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: JAIAHSWXASHNQH-CCLHPLFOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Antagonist activity at STING in human THP1 cells assessed as inhibition of cGAMP-induced IFNbeta production pretreated for 6 hrs followed by cGAMP addition and measured after overnight incubation by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 523.99, ALogP 6.51, HBA 4, HBD 1, PSA 76.07, QED 0.42
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)C(=O)C2(CCN(Cc3ncc[nH]3)CC2)N1c1ncccn1
InChIKey: JBTJGRCJGCFVDC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha NODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.54, ALogP 3.87, HBA 6, HBD 1, PSA 98.32, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCC(F)(F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JSFXMXPEUQULLR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.47, ALogP 1.85, HBA 7, HBD 1, PSA 91.53, QED 0.66
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC4CCOCC4)cc3)n(C)c2c1
InChIKey: MDABDWPHXGMKGM-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 533.05, ALogP 4.13, HBA 7, HBD 1, PSA 103.7, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: BZAVHUAPRBYWRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in IL-2-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.46, ALogP 1, HBA 9, HBD 2, PSA 127.98, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1
InChIKey: KKMLKWDEBLECJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.41, ALogP 3.21, HBA 6, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): O=c1cc(CNC2CCCCC2)occ1O
InChIKey: PEYHULHFPLDBAI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.27, ALogP 1.77, HBA 4, HBD 2, PSA 62.47, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIKey: ZOVKZXYGCYCJCC-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of hepatic lipase (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.55, ALogP 2.67, HBA 6, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QEXSEBJYJOKMOE-OSLOIHDGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by surface plasmon resonance assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 3379.8
Compound (SMILES): CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: GPKSGHXGGFOCKK-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 666.68, ALogP 2.68, HBA 9, HBD 6, PSA 224.81, QED 0.05
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: TUSRJKSSAXSNPR-XKVWKUANSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 assessed as reduction in enzyme activity
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 551.77, ALogP 8.57, HBA 5, HBD 1, PSA 83.91, QED 0.07
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(C#CCN(C)C)c2)c1
InChIKey: YSCHBYRLJPUGBG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.4, ALogP 2.81, HBA 3, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCC1(C(F)(F)F)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: ZQUQKWNCRVVBLB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.41, ALogP 2.71, HBA 6, HBD 1, PSA 88.29, QED 0.7
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(C2CC2)c1
InChIKey: APVMUACUMAKXLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.56, ALogP 4.96, HBA 6, HBD 3, PSA 96.37, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(SC1CCCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: ZQWJBMKPPPIQMZ-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.53, ALogP 0.65, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccccc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: YLFKKSPVDBHVJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.6, ALogP 3.34, HBA 9, HBD 2, PSA 149.51, QED 0.24
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CN(C)CC(=O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: VOIDFWWWMVOASZ-DNQXCXABSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.68, ALogP 3.49, HBA 8, HBD 4, PSA 161.65, QED 0.06
Compound (SMILES): COc1cccc(N2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: YMALABIXZXDMNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: IWLRYBONSKBFHV-CLFAQLJMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 869.04, ALogP 5.08, HBA 8, HBD 7, PSA 205.07, QED 0.06
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)Oc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: WKRDAEQEGSWILI-FPNNDXFKSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 708.77, ALogP 4.15, HBA 10, HBD 5, PSA 213.81, QED 0.02
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccccc2)cnc1Cl)c1ccccc1
InChIKey: BKSZOJANUXVKCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.82, ALogP 4.2, HBA 3, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: BGEVIHODWMZVSQ-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-fusion tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in insect cells using fluorogenic peptide p53 residues 379-382 (RHK(Ac)K(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 560.62, ALogP 4.52, HBA 9, HBD 4, PSA 150.71, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccc(-c5ccccc5)cc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: XFJBHEGTIUXDRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 526.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 593.69, ALogP 5.01, HBA 9, HBD 2, PSA 149.51, QED 0.18
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)cn1
InChIKey: VXKMMMZVPVHQBU-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human GST-tagged TRKB (456 to 822) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 399.45, ALogP 3.12, HBA 6, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIKey: VCBIBVVLZLAVMF-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 481.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)COCCF)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: GWEPFMIMGIROJU-AWRGLXIESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in HEK293T cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.44, ALogP 3.58, HBA 4, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: CDZVLUPXXHOPPI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.42, ALogP 2.14, HBA 4, HBD 2, PSA 78.09, QED 0.83
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)c(F)c2)CC1
InChIKey: FUYXJJVZAWSEPB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 558.62, ALogP 5.8, HBA 4, HBD 3, PSA 67.84, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(-c4ccc(=O)[nH]n4)c(Cl)c3)c3ccccc32)CC1
InChIKey: FBKGMJHEOILCQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins followed by anti-CD3/CD28 stimulation measured after 10 mins
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 548.05, ALogP 4.84, HBA 6, HBD 3, PSA 125.01, QED 0.34
Compound (SMILES): O=C(O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UBTCXBOQZOHTET-KQIADLJUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-diprenorphine from mouse DOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 55.58 nM (pChEMBL 7.25)
Descriptors: MW 491.54, ALogP 1.85, HBA 7, HBD 4, PSA 132.22, QED 0.5
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIKey: NFDKSFRHUFVEBS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.61, ALogP 5.1, HBA 4, HBD 3, PSA 86.46, QED 0.3
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3
InChIKey: XIUGOOSNVROHDP-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 379.46, ALogP 4.07, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCOC(=O)C(C)(C)C
InChIKey: MZKJYCMLNFGDOX-DMTNHVFBSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 746.81, ALogP 3.72, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): COc1ccc(C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C)cc1
InChIKey: OVLDWBHPQWHWAM-LCSFHULNSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Binding affinity to C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain by SPR analysis
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1723.97
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)c1cc2ccc(Br)cc2s1
InChIKey: REBSMDZUSJUELV-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Competitive inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using 100 uM of [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 371.26, ALogP 5.4, HBA 2, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1
InChIKey: NJXBJBSISYFTER-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase9 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.96, ALogP 4.53, HBA 6, HBD 2, PSA 80.48, QED 0.45
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1Cl
InChIKey: HQGJTZLJWFUXLC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in CHO cells assessed as increase in dopamine-induced cAMP accumulation
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.36, ALogP 6.93, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): O=c1[nH]c2cnccc2n1-c1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: ZNDUISIIUWWBBH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 363.33, ALogP 3.54, HBA 4, HBD 2, PSA 79.36, QED 0.5