lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1
InChIKey: LBZYUTMWCPFGPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 702.24, ALogP 5.29, HBA 12, HBD 3, PSA 158.07, QED 0.13
Compound (SMILES): CC(C)(C)C(=O)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VFHIMUADSQZYDC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.61, ALogP 4.43, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(NC3COC3)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: XQMLNAAUBSQVNK-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.84, ALogP 1.98, HBA 7, HBD 2, PSA 89.66, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3Cl)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: DOYKDSRUMLFCCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromotography. 15 ug/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat# G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer).
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 594.98, ALogP 8.26, HBA 3, HBD 0, PSA 43.37, QED 0.2
Compound (SMILES): Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)nc23)s1
InChIKey: SIXUXLNOWTXWFY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1
InChIKey: BKEFSXQCBOSFFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 288.39, ALogP 1.81, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): CN(C)CCCN1C(=O)c2ccccc2/C=C\c2ccccc21
InChIKey: ICFPYUXAAOVPIJ-SEYXRHQNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 306.41, ALogP 3.77, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc(Nc2cc(-c3ccccc3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: RPNMZNDXGMZXMR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (107 to 449 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 392.46, ALogP 6.1, HBA 3, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIKey: DBLMNZBAOCBKEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 541.62, ALogP 4.61, HBA 7, HBD 2, PSA 110.44, QED 0.39
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]cc1C#Cc1cncc(OC2CCNCC2)c1
InChIKey: JIEJMEZTEAUUIQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 1.98, HBA 6, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)C1CC1
InChIKey: NRBYLQXRPTZEBJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 473.5, ALogP 4.37, HBA 7, HBD 3, PSA 138.02, QED 0.34
Compound (SMILES): O=C(NCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: WVBMNXIQPPVVJO-AGFSROSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Irreversible agonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cells assessed as effect on forskolin-induced cAMP accumulation incubated for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 558.55, ALogP 0.77, HBA 12, HBD 5, PSA 188.79, QED 0.19
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(C3CCCCC3)nc21
InChIKey: FWEQAEDOKUQTFO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 419.91, ALogP 4.94, HBA 5, HBD 0, PSA 56.89, QED 0.43
Compound (SMILES): Fc1ccc(-c2nnc(-c3n[nH]cc3/C=C/c3cccnc3)o2)cc1
InChIKey: ODBJGTXNQQQUKH-ONEGZZNKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.33, ALogP 3.83, HBA 5, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccccc1C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: SASXDYIDYKHAHB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 426.49, ALogP 4.98, HBA 4, HBD 0, PSA 40.8, QED 0.43
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: IWCNMGHVEYTYJN-DXPJPUQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.57, ALogP 5.21, HBA 4, HBD 1, PSA 44.39, QED 0.43
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-HIFRSBDPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)NC(C)(C)C)C3)nc1-c1cnn(C(C)C)c1
InChIKey: PTXYLZDFHZWFDW-BQYQJAHWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 487.65, ALogP 4.8, HBA 7, HBD 2, PSA 87.97, QED 0.47
Compound (SMILES): O=C1c2cccc(Br)c2C(=O)C1(O)O
InChIKey: OUPPTNNPUSWEFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.04, ALogP 0.51, HBA 4, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccc(OC)c1
InChIKey: GODCTFACNKXOBA-JEBPEJKESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.63, ALogP 7.23, HBA 2, HBD 1, PSA 38.33, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccccc32)cc1
InChIKey: ZBYQBWHQMGPCBT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.34, ALogP 4.08, HBA 4, HBD 2, PSA 70.92, QED 0.43
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccc1
InChIKey: HOCVLCJJIZGFQK-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 373.4, ALogP 3.56, HBA 7, HBD 2, PSA 104.92, QED 0.57
Compound (SMILES): Cc1ccc2occ(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: SNSYUYWYEUNZER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 52450 nM (pChEMBL 4.28000020980835)
Descriptors: MW 404.51, ALogP 4.13, HBA 4, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N[C@@]3(CO)CCN(C(=O)OCC(F)F)C3)c2F)cn1
InChIKey: RTOREZYNLPQUKM-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110beta expressed in rat Rat1 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 498.47, ALogP 0.74, HBA 11, HBD 3, PSA 151.85, QED 0.5
Compound (SMILES): Cc1cc(SC[C@@H]2[C@@H](N)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)ccc1F.Cl
InChIKey: OJENJQADGVYMBK-HSACNDHRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.4, ALogP 0.91, HBA 5, HBD 4, PSA 126.64, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)NCc2ccco2)cc1
InChIKey: MJHMKXYWUQLOTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 0.17, HBA 6, HBD 4, PSA 160.6, QED 0.49
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CCN(C)C)C2
InChIKey: HULYGZZDVZJGOH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme level, the following experiment was performed.In order to measure the inhibitory activity against the ALK, the compounds (2 μl) prepared in Examples 1 to 106 were added to Greiner 96 well round bottom plates, respectively, and the ALK enzyme (1 μl) and biotin-adhered peptide substrate (2 μl) were mixed for 15 minutes, and then, the plates were cultured. An ATP solution (5 μl) was added thereto, and then, a kinase reaction was performed at room temperature for 30 minutes. Streptavidin-adhered XL 665 (5 μl) and europium (Eu3+)-adhered anti-phosphotyrosine antibody (5 μl) dissolved in ethylenediaminetetraacetic acid solution was added to the reaction solution to stop the reaction, and cultured for 1 hour, and analyzed by using homogeneous time-resolved fluorescence (HTRF, Cisbio) The compounds were read in a wavelength range of 615/665 nm using a Wallac Envision 2103 instrument. The IC50 of each of the test compounds subjected to the above experiment was implemented using prism (version 5.01, GraphPad) software.Accordingly, IC50 of each of the compounds that reduce an ALK enzyme activity and a cell activity of L1196M (a non-small cell lung cancer cell including an ALK enzyme) to 50% was calculated, and as a result, it was found that all of the compounds prepared in Examples 1 to 106 according to the present invention had IC50 values of 0.01 μM or less.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 559.14, ALogP 4.73, HBA 9, HBD 2, PSA 99.69, QED 0.37
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: YPUUKLQYBLWUEU-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 509.52, ALogP 4.91, HBA 8, HBD 3, PSA 135.12, QED 0.31
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of wild-type human full length p38-alpha (M1 to S360 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]cc1/C=C/c1cccnc1
InChIKey: DRKMMTNMHQKWJS-VMPITWQZSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2671 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.46, ALogP 3.82, HBA 4, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: YCWGJOKZUMDVKO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(OC(CCNC)c3ccccc3)c1)C2=O
InChIKey: QLIONHKEMUXUQB-XADRRFQNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 486.62, ALogP 4.27, HBA 7, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PDJSBAOCILQASK-ROUUACIJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin (unknown origin) expressed in human SW480 cells transfected with human beta3 assessed as inhibition of cell adhesion to fibrinogen incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 560.59, ALogP -0.64, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): Cc1ncc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: LXVZZLVKUXDZRH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 651.74, ALogP 5.33, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2ccc(O)cc2)ccc1O
InChIKey: QAVLJFHJNQFAJN-ZUVMSYQZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 16040 nM (pChEMBL 4.789999961853027)
Descriptors: MW 296.32, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC(=O)C(C)(C)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: FFQWGSBHIHMSPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 53450 nM (pChEMBL 4.269999980926514)
Descriptors: MW 259.3, ALogP 2.18, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: BUENNZLMRJPBKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 421.46, ALogP 1.97, HBA 8, HBD 3, PSA 123.06, QED 0.43
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc(OCCN5CCCC5)cc4)n[nH]c3cc2F)cn1
InChIKey: HBPHUHXCYJECEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 3.83, HBA 6, HBD 2, PSA 88.07, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FIQKPIGOFVCVTG-PIJHVLQJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1811.04
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: HMAVCDJYLIPXAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 633.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.43, ALogP 2.27, HBA 9, HBD 1, PSA 159.29, QED 0.26
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)cc23)c1
InChIKey: ZZOINPXQYFFWRU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 492.56, ALogP 5.34, HBA 6, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: ZUTOLBYBBQFQMW-FJBFXRHMSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.93, QED 0.4
Compound (SMILES): CC[C@](C)(O)c1nc([C@@H]2CC[C@@H](C)N(C(=O)c3cscc3-n3nccn3)C2)oc1C
InChIKey: QIFHYQSASFBJSW-VWLHBSKXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Ca2+ Flux Assay: For intracellular calcium measurements, Chinese hamster ovary (CHO) cells expressing the rat orexin-1 receptor or the human orexin-2 receptor, are grown in Iscove's modified DMEM containing 2 mM L-glutamine, 0.5 g/ml G418, 1% hypoxanthine-thymidine supplement, 100 U/ml penicillin, 100 μg/ml streptomycin and 10% heat-inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into Becton-Dickinson black 384-well clear bottom sterile plates coated with poly-D-lysine. All reagents were from GIBCO-Invitrogen Corp. The seeded plates are incubated overnight at 37° C. and 5% CO2. Ala-6,12 human orexin-A as the agonist is prepared as a 1 mM stock solution in 1% bovine serum albumin (BSA) and diluted in assay buffer (HBSS containing 20 mM HEPES, 0.1% BSA and 2.5 mM probenecid, pH7.4) for use in the assay at a final concentration of 70 pM. Test compounds are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates, first in DMSO, then assay buffer. On the day of the assay, cells are washed 3 times with 100 μl assay buffer and then incubated for 60 min (37° C., 5% CO2) in 60 μl assay buffer containing 1 μM Fluo-4AM ester, 0.02% pluronic acid, and 1% BSA. The dye loading solution is then aspirated and cells are washed 3 times with 100 μl assay buffer. 30 μl of that same buffer is left in each well. Within the Fluorescent Imaging Plate Reader (FLIPR, Molecular Devices), test compounds are added to the plate in a volume of 25 μl, incubated for 5 min and finally 25 μl of agonist is added.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.55, ALogP 3.65, HBA 8, HBD 1, PSA 97.28, QED 0.66
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)n[nH]1)C1CCCCC1
InChIKey: FHNMKTHKWQBUHT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 2.39, HBA 4, HBD 2, PSA 83.56, QED 0.9
Compound (SMILES): Clc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: KBIVDYZJPVDUPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 341.8, ALogP 3.11, HBA 6, HBD 0, PSA 58.29, QED 0.73
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)CN(C)C)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: DRULCKOENDKQCY-IBGZPJMESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.52, ALogP 3.74, HBA 5, HBD 2, PSA 101.88, QED 0.5
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1
InChIKey: NOFINDIEOAUEAE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.43, ALogP 2.94, HBA 7, HBD 2, PSA 93.95, QED 0.84
Compound (SMILES): COc1cccc(Nc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: NXMPXUSAZSMSAZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 291.35, ALogP 4.2, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2OC)CC1
InChIKey: UZFBVDRQOYRCJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.49, ALogP 3.01, HBA 5, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): CCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1
InChIKey: QNZNXXQAUKSFTE-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 552.71, ALogP 3.27, HBA 10, HBD 1, PSA 135.86, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UPQRVGXNGHXYTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 396.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.52, ALogP 0.77, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): CCc1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: GATDTMAYFGZGAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.91, ALogP 2.29, HBA 7, HBD 1, PSA 80.12, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
InChIKey: LEIDHEYNBLULIU-NTUHNPAUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.32, ALogP 3.23, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CCC(c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SJAZDAYYSBXTSI-MVVMVCHASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as tryptophan/kynurenine level measured after 18 hrs by RapidFire mass spectrometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.94, ALogP 7.65, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC2CCOCC2)CCN1
InChIKey: FPYULJCYPOLXGV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.56, ALogP 3.68, HBA 8, HBD 3, PSA 83.57, QED 0.53
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)C3CC3)CC2)CCc2ccc(Cl)cc21
InChIKey: NRCRTBZRIJXRCY-FIKGOQFSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 388.98, ALogP 4.78, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)N1CCN(c2ccccn2)CC1
InChIKey: ZPZVREJFRQRDRN-XDHOZWIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.37, ALogP 1.36, HBA 6, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRXWFCPDAPVERE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 931.15, ALogP 5.83, HBA 10, HBD 2, PSA 147.75, QED 0.08
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-n3nc(C)cc3C)cc2)[nH]1
InChIKey: YHTZNGLUOLBVJD-IZLXSDGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 544.74, ALogP 5.7, HBA 6, HBD 2, PSA 95.91, QED 0.29
Compound (SMILES): Oc1ccc(CNC2CCN(Cc3ccccc3)C2)c(O)c1
InChIKey: NCCVVESLAYPODT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 298.39, ALogP 2.46, HBA 4, HBD 3, PSA 55.73, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)c1ccccc1.Cl.Cl
InChIKey: IRVPRWISVYUDRG-RYYFUXLTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 4a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 744.85, ALogP 5.01, HBA 8, HBD 4, PSA 174.64, QED 0.17
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)nc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: DAUWJIIXKUHDQV-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 532.63, ALogP 3.21, HBA 11, HBD 1, PSA 145.51, QED 0.36
Compound (SMILES): O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: ACJMZWDXPVFOLG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome using probe substrate measured after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 622.36, ALogP 5.42, HBA 7, HBD 1, PSA 93.95, QED 0.28
Compound (SMILES): CS(=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1
InChIKey: RNBZGRMVKCFVJP-LOSJGSFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.62, ALogP 1.09, HBA 6, HBD 3, PSA 120.93, QED 0.51
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: JUBVZHROMXPRJA-PMACEKPBSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human AMCase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433, ALogP 3.37, HBA 6, HBD 2, PSA 83.3, QED 0.73
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1)C1CCCCC1
InChIKey: QEILVBBRNIFRDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.51, ALogP 5.08, HBA 5, HBD 3, PSA 112.24, QED 0.36
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1cccnn1
InChIKey: BFXWIESZWHPGNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 282.35, ALogP 2.26, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc3ccccc23)c(Cl)c1
InChIKey: WQLXPOZIXPXNJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full-length PPARgamma (unknown origin) expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 5.24, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): COc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n2n1
InChIKey: SERVBVWAGPGPGH-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 379.78, ALogP 1.57, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: GHJYHQVUKYWAKG-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 231.29, ALogP 2.89, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: RKEWOZGNPDOLSR-FEJFBVIRSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX by fluorescence based assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 3730.27
Compound (SMILES): C[C@@H](Nc1ccn2ncc(Nc3c(N4CC[C@H](O)C4)c(=O)c3=O)c2n1)c1cc(F)ccc1F
InChIKey: VGNCTJVAUAZQDJ-YPMHNXCESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.44, ALogP 2.09, HBA 9, HBD 3, PSA 111.86, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: AYHWTHWMLDRSHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 561.76, ALogP 5.11, HBA 9, HBD 2, PSA 117.43, QED 0.27
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(-c2ccccc2)n1
InChIKey: QEIAGRQNNBXJJY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2-mediated multidrug resistance in MDCK2 cells assessed as potentiation of SN-38-induced cytotoxicity by measuring half maximal reversal concentration after 72 hrs by MTT assay
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.34, ALogP 5.09, HBA 4, HBD 1, PSA 61.6, QED 0.71
Compound (SMILES): CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)OCCCO1
InChIKey: FYQLXIVNWHIVQK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 528.46, ALogP 5.7, HBA 8, HBD 2, PSA 94.08, QED 0.39
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)CC1
InChIKey: MXMFWQYXHULLJI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 522.66, ALogP 5.29, HBA 6, HBD 3, PSA 105.83, QED 0.29
Compound (SMILES): CCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2
InChIKey: YVZHKKQVYYSSEE-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.46, ALogP 5.08, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: RTZCOIZFSLQMHI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 613.79, ALogP 5.2, HBA 9, HBD 4, PSA 130.16, QED 0.14
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(F)cc23)cc1
InChIKey: FNXJKKUKSKUSPD-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residues) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.35, ALogP 4.39, HBA 4, HBD 3, PSA 74.25, QED 0.29
Compound (SMILES): CN1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)CC[C@H]2C1
InChIKey: HBUDLVLRHNAKJG-AEFFLSMTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with anti-CD79b for 3 hrs by immunostaining analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 582.56, ALogP 3.8, HBA 8, HBD 2, PSA 121.75, QED 0.35
Compound (SMILES): CCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: NUJQZBBINFCTIV-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC1 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 60.17 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.45, ALogP 3.05, HBA 3, HBD 3, PSA 70.23, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: CNOMOPIYTRRYGU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for >=30 mins by fluorescence polarization
Measurement: IC50 = 9082.3 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.44, ALogP 5.61, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): CC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc([S+]([O-])CCO)ccc43)ncn2)CC1
InChIKey: LJHJMKUTVMICTB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 490.65, ALogP 3.38, HBA 8, HBD 1, PSA 101.85, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: RYLWUJYKKSBOAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 434.45, ALogP 1.18, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1
InChIKey: CVBHWEJEEHUROW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 2767 nM (pChEMBL 5.559999942779541)
Descriptors: MW 406.73