lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCC(=O)NC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UWHASCJACBEQFV-QJPLHOCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): O=c1[nH]c(-c2ccc(OCCCCCC(F)(F)F)cc2)cc(-c2ccc(C3CC3)s2)c1-c1nnn[nH]1
InChIKey: MIIWSEIHLORHLV-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.56, ALogP 6.33, HBA 6, HBD 2, PSA 96.55, QED 0.24
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccccc3Cl)O2)nc(N2CCOCC2)n1
InChIKey: KAMHSKDHTIWRAS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal GST-tagged human recombinant DPP-9 short form (1 to 863 residues) expressed in Sf9 cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 463.93, ALogP 3.52, HBA 9, HBD 2, PSA 110.78, QED 0.6
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cc(Cl)cc(Cl)c3)cc2c1
InChIKey: ZDJFIKFQLKJRBA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 367.26, ALogP 4.97, HBA 4, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C(=O)OC)cc2)=C1C
InChIKey: BSJHDFBQMITXAS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.94, ALogP 4.11, HBA 6, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIKey: DREIJXJRTLTGJC-JQCLMNFQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged catalytic domain human JAK3 (795 to 1124 residues) expressed in Sf21 insect cells using Biotin-Lyn-Substrate-2 as substrate incubated for 1 hr followed by substrate addition in presence of ATP by ELISA method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: OXIPDDGLJYYMCA-WOJGMQOQSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 442.6, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N2
InChIKey: BJEMXGVBGXOMJN-DXVZALGRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 2161.02
Compound (SMILES): CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N2
InChIKey: ZOLAUNOTNQPHOB-LLVKDONJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human PBMC cells assessed as IFNalpha induced p-STAT5 level
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 382.42, ALogP 2.17, HBA 8, HBD 3, PSA 101.81, QED 0.62
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CCOC)CC3)CC2)c1
InChIKey: FNNKRCZBNZOMQJ-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 466.07, ALogP 4.13, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)cs2)cc1
InChIKey: UGTNXGWNQDVYKQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP-1 cells assessed as inhibition of ATP-induced IL-1beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins followed by treatment with ATP for 1 hr by ELISA
Measurement: IC50 = 358.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 474.96, ALogP 2.77, HBA 9, HBD 1, PSA 119.73, QED 0.46
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VSVFDMDYNXAZHL-XMMISQBUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 535.65, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): COC(=O)CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: OMGCJTKEQJWTOY-INIZCTEOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.97, ALogP 3.48, HBA 8, HBD 1, PSA 98.47, QED 0.57
Compound (SMILES): CCC(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: DRWGWPOWNIGMME-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 325.35, ALogP 3.14, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(Cl)s1
InChIKey: UVDLZNNZPDZTET-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 Activity Assay: Recombinant human tissue kallikrein (KLK1) was obtained from R&D Systems. Pro-Phe-Arg-AMC (I-1295) substrate was obtained from Bachem. KLK1 enzyme is activated by incubating 0.5 mg/ml KLK1 combined with 0.1 μg/ml thermolysin in a buffer of 0.05 M Tres (pH 7.5), 0.15 M NaCl, and 0.01 M CaCl2 for one hour at 37° C. The thermolysin is then deactivated by the addition of equal parts 20 mM 1, 10 phenanthroline solution in water. The activated KLK1 solution is then added to CHES buffer (0.05 M CHES, 0.15 M NaCl, 0.01 M CaCl2, pH 10) for a final concentration of 5 nM along with the test article and incubated for 10 minutes. Substrate is then added at a concentration of 2.75 μM. Substrate activation is read 10 minutes after substrate addition using a Synergy H1 multifunction plate reader (Biotek) programmed with a 360 nm excitation wavelength and a 480 nm emission wavelength. Inhibitor response was established by adding test compound as ten point, three-fold serial dilutions, as known in the art.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 425.9, ALogP 4.36, HBA 8, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(C4CCCO4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: PLQIBMXOODUJNH-BASJXEDTSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 446.51, ALogP -0.31, HBA 10, HBD 4, PSA 147.99, QED 0.5
Compound (SMILES): CCc1nc2ccc(/C=C/CC(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: TUTIQZQZJOBECN-VOTSOKGWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.39, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(C)c5C5CC5)cc4n3)cc2)CC1
InChIKey: QSDCEZITPGICLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.58, ALogP 5.46, HBA 6, HBD 1, PSA 58.87, QED 0.45
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccccc1
InChIKey: BWOAKQPAPPKCQD-LICLKQGHSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 414.55, ALogP 4.37, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@@H]1OC(C)=O
InChIKey: BWFBBSDBGYPACG-XNJHUCFUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7276 nM (pChEMBL 5.139999866485596)
Descriptors: MW 539.42
Compound (SMILES): Cc1n[nH]c2ncc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12
InChIKey: LFAHWMOZPVCJAY-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding affinity to CLK2 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H](OC)C3)cnn12
InChIKey: AMMBLQMVCFYBFU-GJZGRUSLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCCC3)CC2)n1
InChIKey: VQSSQUOVZUGFOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at holding potential of -80 mV measured for 15 seconds by whole cell patch clamp assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 397.52, ALogP 3.19, HBA 6, HBD 0, PSA 75.36, QED 0.77
Compound (SMILES): COc1ccccc1-c1nnn(Cc2ccc(-c3nnc(C(F)F)o3)cn2)n1
InChIKey: YNZZZGZGZGBKPB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.33, ALogP 2.78, HBA 9, HBD 0, PSA 104.64, QED 0.5
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C5CC5)C4)ccc23)cn1
InChIKey: VBWOWLBZUMVGMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 391.48, ALogP 2.35, HBA 6, HBD 1, PSA 86.27, QED 0.72
Compound (SMILES): O=C(CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)Nc1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: UCLKUCIQBODFID-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 in human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 636.44, ALogP 4.24, HBA 10, HBD 5, PSA 171.07, QED 0.07
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(CCO)C(=O)CC1c1ccc(Cl)cc1
InChIKey: JTXOXAWPUWNLFU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.9, ALogP 3.67, HBA 5, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Cl)c[nH]c12
InChIKey: JILIBLGKHJOIJX-KKIGFEGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 37.13 nM (pChEMBL 7.429999828338623)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccc(C4c5ccc(O)cc5Oc5cc(O)ccc54)c(C(=O)O)c3)C2)nc1
InChIKey: CWLHKJWOLFDCHM-QGZVFWFLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 848.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 633.71, ALogP 3.69, HBA 9, HBD 6, PSA 187.34, QED 0.15
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4c[nH]cn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BSCNZRRBABACDM-KSVNGYGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 453.46, ALogP -0.88, HBA 11, HBD 5, PSA 182.02, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: UCHUAVXBPOYSNA-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 3367.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: TZQMARCGMVCRDN-GFCCVEGCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2293 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)CC1)C2
InChIKey: DRKZKGNONHNGTB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 565.71, ALogP 5.15, HBA 7, HBD 3, PSA 117.2, QED 0.16
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: DCCNZIMOOBWFDR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 385.43, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(Nc3cccc(C(F)(F)F)n3)nc(N3CCCCC3)n2)ccn1
InChIKey: KRUFYYHMKQGXJS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.41, ALogP 5.18, HBA 8, HBD 2, PSA 91.75, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-SNVBAGLBSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: RGPTYLNPCNVHNC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 458.61, ALogP 4.37, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(Br)cc3)cc2)cc1
InChIKey: HFEVWIWKJBVMMX-PMERELPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 627.54, ALogP 5.67, HBA 5, HBD 3, PSA 113.76, QED 0.2
Compound (SMILES): OC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: SMJRHJUXBDDDNK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.41, ALogP 4.15, HBA 9, HBD 3, PSA 111.98, QED 0.45
Compound (SMILES): CC(C)(OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)C(Cl)(Cl)Cl
InChIKey: BHHIPIYSSRAMJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.91, ALogP 5.08, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)sc1C
InChIKey: WDLSMYFOANCKAU-LBPRGKRZSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.47, ALogP 3.21, HBA 5, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccc[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIKey: IELDEMOVCFANHT-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor VIIa (unknown origin) using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.9, ALogP 4.25, HBA 6, HBD 2, PSA 79.78, QED 0.7
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCc2ccccc2)cn1
InChIKey: FQCUGQSKLCNUQT-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged AspH (315 to 758 residues) (unknown origin) expressed in Escherichia coli by SPE-MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.26, ALogP 2.09, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(C(F)(F)F)CC1
InChIKey: BCBZYNMYJJZKIE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 392.78, ALogP 4.59, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): O=C(CC12CC3CC(CC(O)(C3)C1)C2)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: AHPKRKNEVBEWFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.71, ALogP 4.05, HBA 4, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CCC(F)(F)F)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: QRADGLCPTLHEAC-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human CatD using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 641.73, ALogP 5.49, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CCCCOc1c(O)ccc2c1CN1CCc3cc(OCCC)c(O)cc3[C@@H]1C2
InChIKey: CIXHXASWJFMKLE-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 2, PSA 62.16, QED 0.66
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: YHPOZYSNXJXRBZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO 711 marker binding to mouse GAT1 by LC-ESI-MS/MS based competitive MS binding assay
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 525.12, ALogP 4.92, HBA 6, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: DYOUYPOJLPRXSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK phosphorylation in human Ramos cells incubated for 1 hr
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 530.59, ALogP 6.41, HBA 7, HBD 4, PSA 131.26, QED 0.17
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cc2)C[C@@H]1F
InChIKey: DPNRBPUOHMVAFV-RBUKOAKNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1
InChIKey: FEAFLXHCENKXOH-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 48 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.76, ALogP 3.5, HBA 3, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-AYWSEEJGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: NSDQDNNJFIKBKR-SXGWCWSVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): Cl.O=Cc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: TWCYNENTTCYLOX-VUCFCCPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 513.59, ALogP 3.05, HBA 6, HBD 4, PSA 114.89, QED 0.39
Compound (SMILES): CC1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CCNC1=O
InChIKey: LXQXBEIFOYAXOP-WDZFZDKYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: ROWSPNRRBJYDCU-IRJNKLFQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of CD73 in mouse plasma incubated for 5 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 615.99, ALogP -0.23, HBA 12, HBD 6, PSA 235.48, QED 0.1
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccccc1Cl
InChIKey: BPINBUVFRVILJC-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.99, ALogP 5.02, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(CCc2cc(C(F)(F)F)cc(N)n2)c1.Cl.Cl
InChIKey: GXUFQLABFOHTGD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 68348 nM (pChEMBL 4.170000076293945)
Descriptors: MW 373.37, ALogP 3.85, HBA 3, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)O
InChIKey: OYXWZQHGHRELLY-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 2.7, HBA 5, HBD 2, PSA 101.41, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: KMBQLGHUVLQUSG-YXSHCOQDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3/beta4 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1403.71
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCC2CCCCC2)cn1
InChIKey: RSKNEVPUFHBWHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal his6-tagged human recombinant KDM4E expressed in Escherichia coli using K9me3 as substrate by SPE-MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 2.47, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: VHTVGRLZQWFMBU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 345.82, ALogP 3.42, HBA 8, HBD 1, PSA 92.31, QED 0.76
Compound (SMILES): O=C1NC(N[C@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-WQVXJKCVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: MYGSRQXLHIWOEP-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 467.41, ALogP 2.89, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): C/N=c1\nc(-c2ccc(F)cc2)n(-c2ccccc2)s1
InChIKey: YBCTXELRRVXUMP-BMRADRMJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-VVR-AMC as substrate measured for 10 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.35, ALogP 3.27, HBA 4, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: YOBIWCLAYQWPPW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 659.83, ALogP 5.39, HBA 8, HBD 2, PSA 104.1, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(c4ccccc4)CC3)sc2c1
InChIKey: HCPNTNXPZHNLDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 115.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 507.69, ALogP 2.72, HBA 8, HBD 2, PSA 108.63, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
InChIKey: LKHMVKNMSWRHJH-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.67, ALogP 4.14, HBA 7, HBD 1, PSA 108.49, QED 0.41
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](COP(=O)(O)O)[C@@H](CO)O[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: HJKOMKJKXSGOEG-WESWSVJHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human MONO-MAC-6 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1459.16
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VSVFDMDYNXAZHL-CGAIIQECSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 1800.1 nM (pChEMBL 5.75)
Descriptors: MW 535.65, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1
InChIKey: BFCLBKQIMYAQPY-BJLQDIEVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 507.64, ALogP 0.51, HBA 8, HBD 4, PSA 161.1, QED 0.25
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)[Se]c3ccccc3)n2)CC1
InChIKey: RZRJTAUTZFDJOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5244 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.38
Compound (SMILES): Cc1c(OCCNCCCF)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: GRTREOMLNXYRCK-CRICUBBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.55, ALogP 5.7, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NS(C)(=O)=O)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: NNDQLYPXFXEZKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.67, ALogP 2.99, HBA 8, HBD 1, PSA 97.94, QED 0.58
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: VCZLGYASLUPTQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.37, ALogP 2.56, HBA 5, HBD 2, PSA 107.33, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: BKAUZZPCYMWECJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 401.49, ALogP 1.5, HBA 4, HBD 2, PSA 109.57, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: YKAWDEHFCQNJSK-CRNKYVSFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably overexpressing in HEK293 cells assessed as intracellular acumulation of cAMP level incubated for 30 mins measured by microbeta 2 microplate counter analysis
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 697.8, ALogP -0.23, HBA 7, HBD 10, PSA 251.87, QED 0.05
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCN(C)CC5=O)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: VQOZGTLRERPTED-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.69, ALogP 3.21, HBA 8, HBD 0, PSA 75.32, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)ccc1Cl
InChIKey: NIYGRTUCJXAUEL-VGYBTVITSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 215.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 551.86
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)NCc2ccccc2)c1
InChIKey: ZCABCFKVVOOFKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.81, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): CC1=NNC(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: IDRXDTIJYBJAEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 281.3, ALogP -0.39, HBA 6, HBD 3, PSA 126.01, QED 0.65
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-GDBMZVCRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CCC2(CCOCC2)C1
InChIKey: WSHMENLVGFYOGU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in HEK293 cells
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.52, ALogP 4.76, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(C)=O)C3)CC1
InChIKey: OXGXBTFDNVXKPX-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activation of human cloned muscarinic M4 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 356.51, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2F)[C@H](C)C1
InChIKey: FDCOYKWAEQLXBI-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): COC(=O)[C@H](C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: UMWJBFSPIYCGRG-SDZLHINSSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 330.37, ALogP 1.27, HBA 7, HBD 2, PSA 92.68, QED 0.65
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccc(OC)cc2F)[nH]c2ccc(OC)cc12
InChIKey: ZGVHQGAUTXIWON-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Partial agonist activity at human melatonin MT2 receptor expressed in HEK293 cells co-transfected with Galphai9 chimera construct assessed as stimulation of inositol phosphate production by HTRF based assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 402.42, ALogP 3.3, HBA 5, HBD 3, PSA 92.81, QED 0.56
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(Cl)cn2)[C@@H](C)C1
InChIKey: XSKMTIGVIQLGBB-ZFWWWQNUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): Cn1nnc(-c2nc(-c3cccnc3)no2)n1
InChIKey: GVKFUETYDMWXJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human DU-145 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 12510 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.2, ALogP 0.32, HBA 8, HBD 0, PSA 95.41, QED 0.62
Compound (SMILES): O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC1CC1
InChIKey: VTRCSNUUQLOZOS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.4, ALogP 2.58, HBA 7, HBD 1, PSA 77.12, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: UXXVSKZULVAJOF-JYJNAYRXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.58, ALogP 0.51, HBA 5, HBD 5, PSA 142.42, QED 0.28
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: JFCCLEWBAGSLFT-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.41, ALogP 1.46, HBA 9, HBD 3, PSA 132.45, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(NC(=O)CCCCCCC(=O)NO)c3)CC1)C2
InChIKey: WCCIPIPPRWMNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 565.71, ALogP 5.15, HBA 7, HBD 3, PSA 117.2, QED 0.16
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2N)cc1
InChIKey: VMNKBYZDOJQBIH-SSDVNMTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.49, ALogP 0.93, HBA 8, HBD 3, PSA 148.7, QED 0.39
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c(F)n[nH]c23)c(=O)[nH]c1=O
InChIKey: XEGYOHCORJZWNI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6