lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: YCFRZMCRPHNZOC-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 394.48, ALogP 2.61, HBA 7, HBD 1, PSA 94.38, QED 0.85
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: QKMCUEOKZNEZFG-VNGDJDOVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 419.53, ALogP 2.97, HBA 5, HBD 3, PSA 96.27, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: PHHZKBMVRPULAW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.43, ALogP 3.42, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: ANNKSEHPPUSPLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.86, ALogP 2.38, HBA 4, HBD 2, PSA 103.25, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Affinity Biochemical interaction (TR-FRET-based in vitro kinase assays) EUB0000634a TTK
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChIKey: PXQATVYJKMMHAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.48, ALogP 2.78, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccccc3)cc(O)c(O)c2s1
InChIKey: PLMVVSCYPQNTMH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.22, HBA 6, HBD 4, PSA 108.47, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-IVCMQURDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated luciferase activity after 4.5 hrs by luminescence assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1706.04
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C1CSSC1
InChIKey: UTVGMDHMDAFOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 595.12, ALogP 7.57, HBA 8, HBD 2, PSA 96.27, QED 0.19
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(C(=O)NO)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: KVCVQVLJDBCJRE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: Ki > 43000 nM (pChEMBL 4.367000102996826)
Descriptors: MW 450.56, ALogP 3.32, HBA 6, HBD 3, PSA 94.56, QED 0.4
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1
InChIKey: YQUQOLJFVODMTO-MRXNPFEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmic domain expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.9, ALogP 3.79, HBA 7, HBD 2, PSA 123.19, QED 0.59
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
InChIKey: LMGDHGQJJLEAPQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cells using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.32, ALogP 3.94, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: OKFAZZUSWJWRJN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA using poly(Glu,Tyr) 4:1 as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.49, ALogP 3.56, HBA 6, HBD 3, PSA 91.51, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIKey: DZQVHAFGMMDEPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as reduction in anti-IgM induced CD86 expression preincubated for 1 hr followed by anti-IgM stimulation for 24 hrs by flow cytometry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.56, ALogP 2.69, HBA 7, HBD 0, PSA 74.69, QED 0.61
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCC(=O)NO
InChIKey: RQYNXNGSTYGHRK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 in HeLa cells using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.55, ALogP 6.1, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CC(C)CC(NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)N(C)N(C)C#N
InChIKey: MKAMNFYJFXAVNX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant His-tagged human cathepsin K expressed in Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.57, ALogP 2.69, HBA 6, HBD 1, PSA 110.58, QED 0.37
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DMAYUUDCUFRNPK-JTRPPKJJSA-N
Target: Proteasome subunit beta type-5 (SINGLE PROTEIN), Mus musculus
UniProt: O55234
Assay: Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 579.69, ALogP 1.86, HBA 7, HBD 4, PSA 146.36, QED 0.27
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: FVHKTXLAWSFSNK-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 580.62, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)c(F)c1
InChIKey: USQIKZSDKLRHFR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 446.24, ALogP 6.14, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCCC4)c(C)c3)oc2c1
InChIKey: CSTRBRUZBLYKBT-HXUWFJFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.56, ALogP 4.32, HBA 7, HBD 1, PSA 81.37, QED 0.53
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC1
InChIKey: UZUCFTPPULEGQO-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 504.59, ALogP 4.47, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-QWWZWVQMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OUXHKDXZJVBYCT-YQFADDPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse H4R expressed in HEK293T-beta-arr2-mH4R cells by beta-arrestin2 recruitment assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 249.36, ALogP 1.47, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1
InChIKey: ZTJBRLHJSDGEDC-JGNVGUCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.33, ALogP 1.99, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: VSZRYLHBOKTNBO-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: P27808
Assay: Cell-free enzyme assay (mouse MGAT1)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 654.02, ALogP 5.45, HBA 8, HBD 1, PSA 113.32, QED 0.28
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
InChIKey: WULUGQONDYDNKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Affinity Biochemical interaction: (Lantha screen (CDK8/cyclinC inhibition)) EUB0000162b CDK8
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.43, ALogP 3.85, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
InChIKey: AROOGPVJRFLMEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Cellular luciferase reporter assay using the SN12C-MEF2-luc cell line and ONE-Glo
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.57, ALogP 3.59, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCCC4)cc3)cc(=O)c2c1
InChIKey: UKIGXRPAJQOYHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.59, ALogP 6.58, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: YCFRZMCRPHNZOC-QAQDUYKDSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human recombinant CLK4 expressed in Baculovirus system
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.48, ALogP 2.61, HBA 7, HBD 1, PSA 94.38, QED 0.85
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: QKMCUEOKZNEZFG-VNGDJDOVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 419.53, ALogP 2.97, HBA 5, HBD 3, PSA 96.27, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: PHHZKBMVRPULAW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant KAT6A (unknown origin) expressed in C57BL/6 mouse embryonic fibroblasts assessed as reduction in cell proliferation supplemented with fresh medium containing compounds every 48 hrs after for 168 hrs under low oxygen condition
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.43, ALogP 3.42, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: ANNKSEHPPUSPLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.86, ALogP 2.38, HBA 4, HBD 2, PSA 103.25, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChIKey: PXQATVYJKMMHAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.48, ALogP 2.78, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-IVCMQURDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK136 from human NPY Y1 receptor expressed in human MCF7 cells by liquid scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1706.04
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(C(=O)NO)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: KVCVQVLJDBCJRE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.56, ALogP 3.32, HBA 6, HBD 3, PSA 94.56, QED 0.4
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1
InChIKey: YQUQOLJFVODMTO-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.9, ALogP 3.79, HBA 7, HBD 2, PSA 123.19, QED 0.59
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
InChIKey: LMGDHGQJJLEAPQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Ac-Arg-Gly-Lys(Ac) as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 391.32, ALogP 3.94, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: OKFAZZUSWJWRJN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 66.75 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.49, ALogP 3.56, HBA 6, HBD 3, PSA 91.51, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIKey: DZQVHAFGMMDEPH-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG transfected in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.56, ALogP 2.69, HBA 7, HBD 0, PSA 74.69, QED 0.61
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCC(=O)NO
InChIKey: RQYNXNGSTYGHRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 in HeLa cells using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.55, ALogP 6.1, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)c(F)c1
InChIKey: USQIKZSDKLRHFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Labcyte Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 hr at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORg (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing test compound and incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nM was divided by the signal at 612 nM and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(X−min)/(max−min)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.24, ALogP 6.14, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCCC4)c(C)c3)oc2c1
InChIKey: CSTRBRUZBLYKBT-HXUWFJFHSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to recombinant BRDT BD1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 467.56, ALogP 4.32, HBA 7, HBD 1, PSA 81.37, QED 0.53
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC1
InChIKey: UZUCFTPPULEGQO-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 504.59, ALogP 4.47, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OUXHKDXZJVBYCT-YQFADDPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat H4R expressed in HEK293-SF-rH4R-His6-CRE-Luc cells incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 249.36, ALogP 1.47, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: VSZRYLHBOKTNBO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Thin Layer Chromatography (TLC) assay (human DGAT1)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.02, ALogP 5.45, HBA 8, HBD 1, PSA 113.32, QED 0.28
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
InChIKey: WULUGQONDYDNKY-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Selectivity interaction (Kinase panel (Invitrogen, enzymatic assay)) EUB0000162b MYLK
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.43, ALogP 3.85, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
InChIKey: AROOGPVJRFLMEV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 4903.43 nM (pChEMBL 5.309999942779541)
Descriptors: MW 529.57, ALogP 3.59, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: YCFRZMCRPHNZOC-QAQDUYKDSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human recombinant CLK3 expressed in Baculovirus system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 2.61, HBA 7, HBD 1, PSA 94.38, QED 0.85
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: ANNKSEHPPUSPLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 356.86, ALogP 2.38, HBA 4, HBD 2, PSA 103.25, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4.842 nM (pChEMBL 8.3100004196167)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChIKey: PXQATVYJKMMHAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.48, ALogP 2.78, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-IVCMQURDSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y2 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1706.04
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(C(=O)NO)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: KVCVQVLJDBCJRE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 450.56, ALogP 3.32, HBA 6, HBD 3, PSA 94.56, QED 0.4
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
InChIKey: LMGDHGQJJLEAPQ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.32, ALogP 3.94, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: OKFAZZUSWJWRJN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 18.71 nM (pChEMBL 7.730000019073486)
Descriptors: MW 419.49, ALogP 3.56, HBA 6, HBD 3, PSA 91.51, QED 0.59
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 residues) catalytic domain expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCCC4)c(C)c3)oc2c1
InChIKey: CSTRBRUZBLYKBT-HXUWFJFHSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to recombinant BRDT BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 2317 nM (pChEMBL 5.630000114440918)
Descriptors: MW 467.56, ALogP 4.32, HBA 7, HBD 1, PSA 81.37, QED 0.53
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC1
InChIKey: UZUCFTPPULEGQO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 504.59, ALogP 4.47, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OUXHKDXZJVBYCT-YQFADDPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat H4R expressed in HEK293T-beta-arr2-rH4R cells by beta-arrestin2 recruitment assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 249.36, ALogP 1.47, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: VSZRYLHBOKTNBO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Thin Layer Chromatography (TLC) assay (human DGAT2)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.02, ALogP 5.45, HBA 8, HBD 1, PSA 113.32, QED 0.28
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
InChIKey: WULUGQONDYDNKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Selectivity interaction (Kinase panel (Invitrogen, enzymatic assay)) EUB0000162b CDK8
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 356.43, ALogP 3.85, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
InChIKey: AROOGPVJRFLMEV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 529.57, ALogP 3.59, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: YCFRZMCRPHNZOC-QAQDUYKDSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 expressed in Baculovirus system
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 394.48, ALogP 2.61, HBA 7, HBD 1, PSA 94.38, QED 0.85
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: ANNKSEHPPUSPLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 356.86, ALogP 2.38, HBA 4, HBD 2, PSA 103.25, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: The potential of the test compound to act as a competitive inhibitor of CYP3A4 was evaluated in in vitro assays, using human liver microsomes and the reference substrate midazolam. The test compound was solved in acetonitrile. Human liver microsomal preparation (pool of HLM) was applied for the assay. A stock solution of the test compound was added to phosphate buffer containing EDTA, NADP, glucose 6-phosphate, and glucose 6-phosphate dehydrogenase. This mixture was sequentially diluted on a Genesis Workstation (Tecan, Crailsheim, FRG). After pre-warming, reaction was initiated by addition of a mixture of probe substrate (midazolam). Finally, the incubation mixtures contained human liver microsomes at protein concentration of 60 ug/mL, NADPH-regenerating system (1 mM NADP, 5.0 mM glucose 6-phosphate, glucose 6-phosphate dehydrogenase (1.5 U/mL), 1.0 mM EDTA, the test compound at 6 different concentrations, 2.5 uM midazolam as probe substrate, and phosphate buffer (50 mM, pH 7.4) in a total volume of 200 uL. Incubations were performed on a Genesis Workstation (Tecan, Crailsheim, FRG) in 96-well plates (Microtiter plate, 96-well plate) at 37° C. Stock solution of probe substrate was prepared in water (midazolam 10 mM). Ketoconazole was used as positive control of a direct-acting inhibitor. The reference samples (substrate, but no inhibitor) were incubated in parallel in sextuple and contained the same amount of solvent as the test incubations. Reactions were stopped by addition of 100 uL acetonitrile containing the internal standard. Precipitated proteins were removed by centrifugation of the well plate, supernatants were analyzed by LC-MS/MS.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChIKey: PXQATVYJKMMHAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 451.48, ALogP 2.78, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-IVCMQURDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HEPES buffer by liquid scintillation counting
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1706.04
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C1CSSC1
InChIKey: UTVGMDHMDAFOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 595.12, ALogP 7.57, HBA 8, HBD 2, PSA 96.27, QED 0.19
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(C(=O)NO)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: KVCVQVLJDBCJRE-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 3.32, HBA 6, HBD 3, PSA 94.56, QED 0.4
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
InChIKey: LMGDHGQJJLEAPQ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.32, ALogP 3.94, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: OKFAZZUSWJWRJN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 F594_R595insR mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 419.49, ALogP 3.56, HBA 6, HBD 3, PSA 91.51, QED 0.59
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCCC4)c(C)c3)oc2c1
InChIKey: CSTRBRUZBLYKBT-HXUWFJFHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to recombinant CBP (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 467.56, ALogP 4.32, HBA 7, HBD 1, PSA 81.37, QED 0.53
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: VSZRYLHBOKTNBO-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Thin Layer Chromatography (TLC) assay (human ACAT1)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 654.02, ALogP 5.45, HBA 8, HBD 1, PSA 113.32, QED 0.28
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
InChIKey: WULUGQONDYDNKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Selectivity interaction (Kinase panel (Invitrogen, enzymatic assay)) EUB0000162b ICK
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.43, ALogP 3.85, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
InChIKey: AROOGPVJRFLMEV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 2368.65 nM (pChEMBL 5.619999885559082)
Descriptors: MW 529.57, ALogP 3.59, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: ANNKSEHPPUSPLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 356.86, ALogP 2.38, HBA 4, HBD 2, PSA 103.25, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of N-terminally GST-tagged human full length recombinant human Mps1 using PWDPDDADITEILG as substrate preincubated for 15 min and in the presence of 10 uM ATP by TRFRET-based in vitro kinase assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChIKey: PXQATVYJKMMHAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Affinity Phenotypic Cellular interaction (Functional cellular assay (measuring calcium flux in response to MIP-1a in CCR1-transfected cells)) EUB0000352a CCR1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.48, ALogP 2.78, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-IVCMQURDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of L-15 medium by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1706.04