lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIKey: ATGPCSCKVNXQSU-VHFAWWBMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 761.72, ALogP 2.63, HBA 11, HBD 6, PSA 166.27, QED 0.14
Compound (SMILES): COc1cc(F)c(Nc2nccc(-c3ccccc3OC)n2)cc1C(N)=O
InChIKey: AGVKMSHAHBUJMI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 1576 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.37, ALogP 3.14, HBA 6, HBD 2, PSA 99.36, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1
InChIKey: TYQWCNJKLRSFCK-PKXSCIEESA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 835.11, ALogP 5.75, HBA 8, HBD 4, PSA 171.76, QED 0.14
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccncc3)nc2c1F
InChIKey: IGZSQKAIRHNQEV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.45, ALogP 2.81, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F
InChIKey: DKNZQPXIIHLUHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged BRAF V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 using biotinylated-MEK as substrate by AlphaScreen assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 512.54, ALogP 4.01, HBA 6, HBD 2, PSA 120.94, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2cccc3cccnc23)c1.[Na+]
InChIKey: XLKSSQSEKINKCE-UHFFFAOYSA-M
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 402.84, ALogP 5.51, HBA 3, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): COC(=O)c1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1
InChIKey: KXXOZUYRZVMOIJ-XNTDXEJSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.35, ALogP 3.72, HBA 4, HBD 1, PSA 78.77, QED 0.59
Compound (SMILES): COCCCN1CCC(CNC(=O)c2cccc3cc(C(C)C)nn23)CC1
InChIKey: XFIBLFNUBRPOJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 372.51, ALogP 2.94, HBA 5, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: SLKTXXCEMBOYSO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.65, ALogP 5.1, HBA 5, HBD 1, PSA 71.77, QED 0.28
Compound (SMILES): CC(=O)N1c2ccc(-c3cnn(C(C)C)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIKey: OCYHSSHUJWVLMA-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.46, ALogP 3.63, HBA 4, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C1
InChIKey: CHQGXXGOHUJRFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 489.5, ALogP 6.02, HBA 3, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: HZMRHFDZUYUFOP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 610.73, ALogP 5.6, HBA 9, HBD 1, PSA 119.53, QED 0.33
Compound (SMILES): S=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: RGEBXTAQYWVMJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 331.24, ALogP 4.04, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(SNC3CC4CC(C3C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: QSZDREXELLZGMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.66, ALogP 7.09, HBA 4, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): Cc1cccc(SC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIKey: VVWRAYHFOYYTOQ-WCQYABFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 329.43, ALogP 2.43, HBA 7, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: RJLNYJGCGHPKED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.54, ALogP 5.2, HBA 3, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): CC(=O)N1c2ccccc2N(C(=O)CC(C)C)C[C@@H]1C
InChIKey: MQVJOGMUDIEXSD-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.36, ALogP 2.82, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): OCCN1CCN(N(Cc2ccncn2)C2CCCc3cccnc32)CC1
InChIKey: JUIKFEOXCWDFDV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.49, ALogP 1.28, HBA 7, HBD 1, PSA 68.62, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2cccc(F)c2)c(-c2ccccc2)c1C(F)F
InChIKey: YVRNXRHLXLJXBH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 519.45, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccn(Cc2ccccc2)n1
InChIKey: ZORPYTWLJCWREU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 325.8, ALogP 3.77, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc(Cl)c(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: JPJIASMXGZCNIV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 435.89, ALogP 4.05, HBA 6, HBD 1, PSA 106.7, QED 0.6
Compound (SMILES): O=C(Cn1cc(Cl)c2ncc(-c3ccc(F)cc3)cc21)N1CCC1
InChIKey: KJMJZRGVFRRAFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.79, ALogP 3.73, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CS)C(=O)NCC(N)=O)C(C)C
InChIKey: TUOJXONOSRXZRD-YFPKOZQASA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1837.16
Compound (SMILES): Cc1cc(OCC2CCOC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: MSIIOXTWVIUIIQ-HGUZCNSLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP-2C8: The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.05 mg/mL), amodiaquine (1 μM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g. highest concentration 10-50 μM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile. An internal standard solution¿the stable isotope d5-desethylamodiaquine is added after quenching of incubations. Peak area analyte (=metabolite formed) and internal standard is determined by LC-MS/MS. The resulting peak area ratio analyte to internal standard in these incubations is compared to a control activity containing no test compound. Within each of the assay runs, the IC50 of a positive control inhibitor (Montelukast) is determined. Experimental IC50 values are calculated by least square regression according to the following equation: % control activity=(100% control activity/(1+(I/IC 50)S))−B with I=inhibitor concentration; S=slope factor; B=background activity (lower plateau of the inhibition curve).
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 516.61, ALogP 6.21, HBA 5, HBD 2, PSA 80.68, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: QIPUGMFYXAKMJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.98, ALogP 3.45, HBA 4, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1CNC(=O)c1sc(Br)c2c1CCC(C)(C)C2
InChIKey: JIMHZFYOORSBOB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.42, ALogP 5.74, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3)[C@@H]1CC2
InChIKey: KDSZBJVBHXTOGE-BEFHDJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 825.09, ALogP 8.71, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)s1)c1nc2ccccc2s1
InChIKey: NGVQAKXMOVTXMR-RVDMUPIBSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.47, ALogP 5.79, HBA 5, HBD 1, PSA 73.98, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC(=O)N1CCNCC1
InChIKey: OSQHCPSMWCVJJV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 460.6, ALogP 1.78, HBA 7, HBD 3, PSA 92.68, QED 0.37
Compound (SMILES): Nc1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c2ncsc2n1
InChIKey: DGVUSRQVXFLGQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.43, ALogP 2.02, HBA 7, HBD 2, PSA 100.27, QED 0.73
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccccc2F)CC1
InChIKey: UCYATNLHTSXELH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.4, ALogP 3.49, HBA 4, HBD 3, PSA 116.17, QED 0.58
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: YRMGJROQCCLWRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.65, ALogP 5.12, HBA 9, HBD 3, PSA 118.53, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)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](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: NSQLIUXCMFBZME-RXAQXUCNSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3080.5
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)c(F)cn1
InChIKey: OQJLZOVEWTVNND-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 431.35, ALogP 4.05, HBA 7, HBD 2, PSA 97.1, QED 0.47
Compound (SMILES): C[C@@H]1[C@H](O)c2ccc(O)cc2CCN1CCCCc1ccccc1
InChIKey: XNHLARZPJOLYKL-IERDGZPVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 325.45, ALogP 3.7, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1C
InChIKey: MMKJEKZBEMVUIN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 415.47, ALogP 3.7, HBA 6, HBD 1, PSA 106.7, QED 0.63
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3cccc(Cl)c3)ccc21
InChIKey: RROFZSOCAJAQLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 495.98, ALogP 4.67, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1Br
InChIKey: YDWNNHSXTPXLSO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.34, ALogP 6.17, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): CCN(CC)CCCOc1cc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)nc(N)n1
InChIKey: IDLOXROSNVSJAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.53, ALogP 3.36, HBA 8, HBD 3, PSA 131.86, QED 0.34
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: MDHHODYGSAAAQG-CAQRMWTPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 581.76, ALogP 6.33, HBA 4, HBD 3, PSA 89.7, QED 0.2
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@]4(C)N(C)C3)(C(C)C)C(=O)N12
InChIKey: NZTOPQGTTUTKQB-DJEBLILPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in pig LLC-PK1 cells assessed as reduction in [3H]vinblastine efflux after 1 hr by scintillation counting method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 668.63, ALogP 3.58, HBA 6, HBD 3, PSA 118.21, QED 0.45
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1
InChIKey: ZHTUNTNEADBCIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.52, ALogP 5.21, HBA 4, HBD 0, PSA 42.68, QED 0.26
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1cncc(C)c1)[C@@](O)(CCN(C)C)c1cccc(F)c1
InChIKey: ZIFHOHLBHNWKNS-IXCJQBJRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 538.46, ALogP 5.82, HBA 5, HBD 1, PSA 58.48, QED 0.31
Compound (SMILES): O=C1CC(CCCCN2CCN(c3ccncc3)C2=O)Oc2ccc(-c3ccc(Cl)cc3)cc21
InChIKey: ZWMGJKSCKKHHGQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.98, ALogP 5.85, HBA 4, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): COCCN(CCOC)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: XQPGRPBKQHKLPG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.56, ALogP 5.1, HBA 5, HBD 3, PSA 100.13, QED 0.36
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1F
InChIKey: NZEJJMYDBLKRFL-DDFXLWFNSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.81, ALogP 1.88, HBA 8, HBD 2, PSA 108.31, QED 0.64
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: RJOMXRQMDXXFJM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 292.32, ALogP 1.61, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: JFGLFJHIPBNKIL-WBBJNINESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1809.2
Compound (SMILES): C[C@@H]1SC(c2cccs2)=N[C@H]1CO
InChIKey: ZUJITGFVHDARMS-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): c1cc(-c2ccn3cncc3c2)c2cc[nH]c2n1
InChIKey: QVPJFVPURBSKEU-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 221000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 234.26, ALogP 2.88, HBA 3, HBD 1, PSA 45.98, QED 0.55
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCCCCC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: QYKIJBYLMMMTJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 424.52, ALogP 3.45, HBA 4, HBD 0, PSA 56.75, QED 0.76
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CCCCC3)CCc3ccccc32)c1
InChIKey: CHPYSNAUZNRASK-UVMMSNCQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 565.65, ALogP 4.91, HBA 5, HBD 1, PSA 106.4, QED 0.46
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)c(Cl)cn1
InChIKey: NVGMPSJSLKIVIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.88, ALogP 3.53, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): C[C@H](CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CC(=O)O
InChIKey: NOHPKKZHDRVOAF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown origin) expressed in CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.52, ALogP 5.49, HBA 4, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CCCN3)C2)c1
InChIKey: FIZCATAPDULJQC-BNDRHBIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 539.69, ALogP 4.76, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): O=C(/C=C(\c1ccccc1)c1c(-c2ccc(O)cc2)cccc1-c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PRHFPXRLIZNTEK-NJZRLIGZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.55, ALogP 7.45, HBA 4, HBD 3, PSA 77.76, QED 0.17
Compound (SMILES): CN1CCN(CCCCOc2c(OCc3ccc(C#N)cc3)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1
InChIKey: DOEBKADJUANKHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 539.63, ALogP 5.02, HBA 8, HBD 1, PSA 99.17, QED 0.28
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1
InChIKey: RPYFIKRJJPUMCS-BHVANESWSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 660.8, ALogP 5.15, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](NS(C)(=O)=O)C2)n1
InChIKey: ONIBLKJQZWOARW-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): Cc1cc(O)ccc1C(=O)NCCc1ccc(C(C)(C)C)cc1
InChIKey: MHCDMQBNEBIWRL-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 311.43, ALogP 3.97, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): COc1c(C(=O)Cc2ccc(O)cc2)ccc2c1C=CC(C)(C)O2
InChIKey: ABENNLQZRNENHU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.38, ALogP 4.01, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C#N)c(-c4ccccc4C)c3c2)cc1
InChIKey: HQGBBRVQPZLNPS-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.6, ALogP 6.19, HBA 6, HBD 1, PSA 87.48, QED 0.28
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)CC4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: OCURNFWTFKXQJX-NJHZRGNWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.68, ALogP 8.73, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(O)c(OC)c1
InChIKey: MWAYRGBWOVHDDZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 196.2, ALogP 1.58, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): COc1ccc(C(N)=O)cn1
InChIKey: KXDSMFBEVSJYRF-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2365 nM (pChEMBL 5.630000114440918)
Descriptors: MW 152.15, ALogP 0.19, HBA 3, HBD 1, PSA 65.21, QED 0.66
Compound (SMILES): COc1ccc(CN[C@@H](C)C(N)=O)cc1.CS(=O)(=O)O
InChIKey: XMDJMITYURDENL-QRPNPIFTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 0.66, HBA 3, HBD 2, PSA 64.35, QED 0.75
Compound (SMILES): Cc1ccn2c(NC(C)(C)C)c(-c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)nc2c1
InChIKey: BBTGVNUNXWXFLO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 20.13 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.58, ALogP 5.59, HBA 6, HBD 1, PSA 75.94, QED 0.27
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2C(=O)O)CC1C
InChIKey: UQNJVUHNFPGUJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.38, ALogP 3.15, HBA 3, HBD 1, PSA 60.85, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCCCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OWIAUJCANZXRHB-HGTGMQCWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 798.04, ALogP 2.43, HBA 9, HBD 8, PSA 232.29, QED 0.11
Compound (SMILES): CC1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: NLRANIOVJBCKFV-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1cccc2ccccc12)NO
InChIKey: SCUQOPLYMBNYRP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 346.43, ALogP 3.68, HBA 3, HBD 2, PSA 52.57, QED 0.56
Compound (SMILES): COc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: GEEZQNAIPKZMRR-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCN(CC(=O)Nc3ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)CC(=O)Nc3ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIKey: HOPTTYAMWHMPLL-RLANMGNTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell lysates incubated for 2 hrs in presence of N-acetylaspartylglutamate by Amplex red glutamic acid/glutamate oxidase assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1930.1
Compound (SMILES): CC(C)=C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: MFHAUAXQHRUSGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.85, ALogP 5.22, HBA 2, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(Cl)cn3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: YZCYOVCVSFFIAH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.33, ALogP 6.11, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2F)[C@@H](O)[C@@H]1F
InChIKey: MIDHQWTYWXIJHY-DDFXLWFNSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 411.8, ALogP 2.01, HBA 8, HBD 2, PSA 108.31, QED 0.62
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@@H]2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: LORZDNSPSSPDTC-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.58, ALogP 1.83, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccccc3C(F)(F)F)nc2c1F
InChIKey: YPONLNYOFOZBDX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 530.46, ALogP 4.44, HBA 8, HBD 2, PSA 96.78, QED 0.32
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: AKGTYUDYJSLFDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.69, ALogP 3.31, HBA 11, HBD 1, PSA 122.78, QED 0.32
Compound (SMILES): O=C(O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: XXVPAMAQUQADFR-VWLOTQADSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.54, ALogP 5.68, HBA 5, HBD 1, PSA 64.09, QED 0.41
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(CN6CCOCC6)COC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: SQAAIYQLOGSPPA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 895.46, ALogP 6.27, HBA 11, HBD 1, PSA 134.79, QED 0.21
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(=O)NC)n2)cc1)OCC
InChIKey: JOINNSMFYCSKGD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assessed as reduction in autophosphorylation after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.48, ALogP 5, HBA 10, HBD 3, PSA 157.61, QED 0.17
Compound (SMILES): O=C(NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCP(=O)(O)O
InChIKey: WLDHTBDVGXOZMA-MHZLTWQESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 670.6, ALogP 5.03, HBA 6, HBD 4, PSA 125.45, QED 0.18
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C(=O)NO)cc3)nc2c1
InChIKey: CWBLHYMOFFTKRY-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.31, ALogP 5.33, HBA 6, HBD 3, PSA 113.69, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)cc1
InChIKey: HDTSXRNXHXFDQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 405.44, ALogP 2.34, HBA 8, HBD 2, PSA 132.44, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CN3CCCCC3)c2)cc2c1OCC2)C(=O)O
InChIKey: DIPPXGKLIJDJIG-VWLOTQADSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 654.81, ALogP 3.58, HBA 8, HBD 6, PSA 186.94, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cc(F)cc(F)c1
InChIKey: ROGXRBIZXSSLJN-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 530.52, ALogP 4.92, HBA 6, HBD 1, PSA 78.15, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccc(F)cc4)c3=O)cc2)ccn1
InChIKey: CJTFWXXRGSFAFF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 16.29 nM (pChEMBL 7.789999961853027)
Descriptors: MW 509.5, ALogP 4.32, HBA 7, HBD 2, PSA 115.21, QED 0.35
Compound (SMILES): CN(C)c1ccc(N=C2C(=O)Nc3ccccc32)cc1
InChIKey: DFWZUSLCIXGPOP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 265.32, ALogP 2.83, HBA 3, HBD 1, PSA 44.7, QED 0.91
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(F)c1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: URFUSBSIPDQEGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.44, ALogP 3.1, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(F)(F)F)nc4ccccc34)c12
InChIKey: NTNPNIJIRGIOEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.48, ALogP 6.93, HBA 6, HBD 1, PSA 89.72, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OC/C(C)=C/CC/C(C)=C/CO)cc1F
InChIKey: OPECOSDLYYXPJY-WSPXSRFVSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.38, ALogP 3.66, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc3ccccc32)c1
InChIKey: NPTAZCFEZGQOLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.58, ALogP 4.32, HBA 7, HBD 2, PSA 118.36, QED 0.37