lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)nc23)s1
InChIKey: SIXUXLNOWTXWFY-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 = 11 nM (pChEMBL 7.960000038146973)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 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 > 100000 nM (pChEMBL 4)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
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 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 = 38 nM (pChEMBL 7.420000076293945)
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 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 = 5 nM (pChEMBL 8.300000190734863)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 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 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 558.55, ALogP 0.77, HBA 12, HBD 5, PSA 188.79, QED 0.19
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIKey: JSFCZQSJQXFJDS-QAPCUYQASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type human BTK using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 478.94, ALogP 4.59, HBA 7, HBD 3, PSA 109.36, QED 0.33
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 CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
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 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 = 27 nM (pChEMBL 7.570000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 426.49, ALogP 4.98, HBA 4, HBD 0, PSA 40.8, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1OCc1ccccc1
InChIKey: QPPKQHCOWKQUMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 4006 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.35, ALogP 3.61, HBA 4, HBD 2, PSA 85.44, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: DVQYIVBPFRSPQR-LNLSOMNWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 643.79, ALogP 2.88, HBA 5, HBD 7, PSA 187.04, QED 0.08
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: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 504.57, ALogP 5.21, HBA 4, HBD 1, PSA 44.39, QED 0.43
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3cnc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: VZOBOIRTGNHJNP-FYYLOGMGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 660.61, ALogP 4.55, HBA 6, HBD 0, PSA 101.48, QED 0.35
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-HIFRSBDPSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): CN(C)C(=O)Oc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: FEZVURNTCULYFS-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.34, ALogP 2.22, HBA 5, HBD 2, PSA 91.23, QED 0.67
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 421.63, ALogP 7.23, HBA 2, HBD 1, PSA 38.33, QED 0.23
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(=O)(=O)C(C)C)CC3)cc2)n1
InChIKey: IJYKMKUWINJDPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 520.66, ALogP 4.36, HBA 8, HBD 1, PSA 111.45, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(C)(C)O)nc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: KDEBSZUGORXLLQ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.59, ALogP 5.58, HBA 4, HBD 2, PSA 82.11, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccccc32)cc1
InChIKey: ZBYQBWHQMGPCBT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
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 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 330.34, ALogP 4.08, HBA 4, HBD 2, PSA 70.92, QED 0.43
Compound (SMILES): CC(C)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: NGDDJJKHNGAOCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.39, ALogP 1.28, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccc1
InChIKey: HOCVLCJJIZGFQK-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110delta expressed in rat Rat1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.4, ALogP 0.91, HBA 5, HBD 4, PSA 126.64, QED 0.58
Compound (SMILES): O=C(CC1CC(Br)=NO1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: HQQUMBOYFMQLMX-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 511.25, ALogP 5.11, HBA 4, HBD 0, PSA 45.14, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)NCc2ccco2)cc1
InChIKey: MJHMKXYWUQLOTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.45, ALogP 0.17, HBA 6, HBD 4, PSA 160.6, QED 0.49
Compound (SMILES): O=S(=O)(c1cccc(O)c1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: QHFZMOXBGBVDEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 21.76 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.64, ALogP -0.33, HBA 12, HBD 2, PSA 136.49, QED 0.46
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: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
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 gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW 264.7 cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 509.52, ALogP 4.91, HBA 8, HBD 3, PSA 135.12, QED 0.31
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(CCO)CC3)nc12
InChIKey: IOYBLNGSDAZUGH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 2.69, HBA 6, HBD 1, PSA 83.44, QED 0.78
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: GJFJQKRNVJCTQC-HPGBDJQBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 711.58, ALogP 9.14, HBA 4, HBD 2, PSA 91.76, QED 0.19
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OCCN4CCCC45CCOC5)cc2C3)oc(N2CCOCC2)c1
InChIKey: GCTSASOEHREIQD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 546.69, ALogP 4.83, HBA 8, HBD 0, PSA 64.38, QED 0.34
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of wild-type human partial length DDR1 (R565 to V876 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
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 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 = 17 nM (pChEMBL 7.769999980926514)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 486.62, ALogP 4.27, HBA 7, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc5cnccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: URJQRGYKGNGARR-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.54, ALogP 5.02, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC
InChIKey: CLFOYJSEPPNFQZ-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.4, ALogP 5.16, HBA 6, HBD 0, PSA 48.65, QED 0.47
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-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) expressed in CHO cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
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 A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-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 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.32, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(Cl)c(C3=CCNCCC3)c2)n1
InChIKey: MFOQRJHECLPWDG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 343.86, ALogP 3.99, HBA 5, HBD 3, PSA 61.87, QED 0.78
Compound (SMILES): CC(=O)C(C)(C)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: FFQWGSBHIHMSPE-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 53470 nM (pChEMBL 4.269999980926514)
Descriptors: MW 259.3, ALogP 2.18, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): COc1ncc(NC(=O)Nc2cnc3ccc(F)cc3c2N(C)C2CCCN(C)C2)cc1Cl
InChIKey: VVAWSCAKBGGGTH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.95, ALogP 4.61, HBA 6, HBD 2, PSA 82.62, QED 0.56
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: BUENNZLMRJPBKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 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 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 421.46, ALogP 1.97, HBA 8, HBD 3, PSA 123.06, QED 0.43
Compound (SMILES): CN1CCN(c2cccc([C@H](CC(=O)O)C(=O)N3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)CC1
InChIKey: QEDWYURCTRDSED-RLWLMLJZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.66, ALogP 3.23, HBA 6, HBD 2, PSA 89.01, QED 0.57
Compound (SMILES): COc1cccc(/C=N\C2CCN(Cc3ccccc3)C2)c1OC
InChIKey: IPRATKIQYZCEHU-BKUYFWCQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 4266 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.42, ALogP 3.4, HBA 4, HBD 0, PSA 34.06, QED 0.76
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc(OCCN5CCCC5)cc4)n[nH]c3cc2F)cn1
InChIKey: HBPHUHXCYJECEF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 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: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1811.04
Compound (SMILES): O=[N+]([O-])CC(c1ccc(-c2ccccc2)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PJFVPZZGRUKOHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 6.91, HBA 2, HBD 1, PSA 58.93, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(c1)OCc1cnccc1-2)c1ccccc1
InChIKey: JSBFPPNKJVBJKX-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.39, ALogP 4.13, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCCCCn1cc(-c2nc(C34CC5CC(CC(C5)C3)C4)no2)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: WRSGHQPOWCAEEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells by competitive binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.61, ALogP 6.97, HBA 6, HBD 0, PSA 74.06, QED 0.27
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 420.43, ALogP 2.27, HBA 9, HBD 1, PSA 159.29, QED 0.26
Compound (SMILES): CCCCC(NCc1ccc(C(=O)NO)cc1)c1nnnn1Cc1ccccc1
InChIKey: VZPHVPHXVCVEGM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.48, ALogP 2.86, HBA 7, HBD 3, PSA 104.96, QED 0.36
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: UELYDGOOJPRWGF-CUWIOODTSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human GST-tagged CDK2/cyclin E expressed in Sf9 cells using histone 3S as substrate incubated for 10 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.45, ALogP 3.96, HBA 7, HBD 3, PSA 108.19, QED 0.61
Compound (SMILES): Cc1cccc(/C=N\C2CCN(Cc3ccccc3)C2)c1
InChIKey: KQYCJYRXJNDDRY-MOSHPQCFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 5785 nM (pChEMBL 5.239999771118164)
Descriptors: MW 278.4, ALogP 3.69, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(S(=O)(=O)N(C)C)c2C1=O
InChIKey: BPJMUVIAPYNYDV-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.62, ALogP 3.64, HBA 6, HBD 1, PSA 104.19, QED 0.43
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 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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.56, ALogP 5.34, HBA 6, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): O=C(O)CCc1ccc(COc2cc(F)ccc2C(=O)O)cc1
InChIKey: IUEZHFSLUMISQG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 3.12, HBA 3, HBD 2, PSA 83.83, QED 0.82
Compound (SMILES): CN(C)CCCN1C(=O)c2ccccc2CCc2ccccc21
InChIKey: JNPCKUNFTKRCJC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor (unknown origin)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 308.43, ALogP 3.38, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: ZUTOLBYBBQFQMW-FJBFXRHMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha 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): Cc1ccc(C(=O)NCCCN2CCOCC2)cc1-c1ccc(F)c(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(F)cc2)c1F
InChIKey: IIBICTBSQKVFDN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 620.63, ALogP 4.76, HBA 6, HBD 4, PSA 128.45, QED 0.19
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: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.32, ALogP 2.39, HBA 4, HBD 2, PSA 83.56, QED 0.9
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1C[C@H]2CC[C@@H](C1)N2C
InChIKey: LCQNQQKHTBVCCY-RBVVOMGSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.48, ALogP 2.56, HBA 9, HBD 2, PSA 116.06, QED 0.7
Compound (SMILES): Clc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: KBIVDYZJPVDUPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 341.8, ALogP 3.11, HBA 6, HBD 0, PSA 58.29, QED 0.73
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1cccs1
InChIKey: FRXCOZAODVHXTM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.34, ALogP 1.96, HBA 6, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1NC[C@H](N)[C@@H]1O
InChIKey: IBZWJKPWFKTHKK-KSZLIROESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.51, ALogP 3.74, HBA 3, HBD 3, PSA 58.28, QED 0.45
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3CCC4)CC2)no1
InChIKey: ITUFBBOETKZLGP-SHTZXODSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.9, ALogP 5.15, HBA 5, HBD 0, PSA 56.74, QED 0.61
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: NQSTVUFUSFYCMP-OHSXHVKISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 648.54, ALogP 9.65, HBA 2, HBD 1, PSA 41.57, QED 0.28
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 43320 nM (pChEMBL 4.360000133514404)
Descriptors: MW 427.52, ALogP 3.74, HBA 5, HBD 2, PSA 101.88, QED 0.5
Compound (SMILES): CCN1CCN(C(=O)c2cccn2-c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)c(OC)c2)CC1
InChIKey: MOGMNODPBRKGFE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M (unknown origin) incubated for 1 hr
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 625.15, ALogP 4.57, HBA 10, HBD 3, PSA 133.72, QED 0.23
Compound (SMILES): Cc1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: JHLMLEZXCSDABI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 289.29, ALogP 2.35, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): CC(C)(CCO)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: WQVAWEPDZOUOOD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.04, HBA 6, HBD 3, PSA 116.39, QED 0.57
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc2[nH]ccc12
InChIKey: LDUCAMLWRFAGCU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.45, ALogP 2.49, HBA 6, HBD 2, PSA 86.38, QED 0.71
Compound (SMILES): CC(CCO)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: HIOBFXAUDYXIMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.26, HBA 7, HBD 3, PSA 129.28, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2C2CC2)n1
InChIKey: TZKRJQIUVCNYFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 392.85, ALogP 3.91, HBA 6, HBD 1, PSA 77.11, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)CCCN)C[C@@H]2C(=O)NO)cc1
InChIKey: YTPSZVAEKRRJET-BXUZGUMPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.46, ALogP -0.81, HBA 7, HBD 4, PSA 151.06, QED 0.33
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1
InChIKey: NOFINDIEOAUEAE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 384.43, ALogP 2.94, HBA 7, HBD 2, PSA 93.95, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C(C)C)c2=O)nc1
InChIKey: GYCNFUZSEJLGGX-INIZCTEOSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 564.67, ALogP 3.55, HBA 12, HBD 1, PSA 154.74, QED 0.3
Compound (SMILES): COc1cccc(Nc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: NXMPXUSAZSMSAZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.35, ALogP 4.2, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: KFZJVEPVKSYLTN-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.33, ALogP 2.27, HBA 6, HBD 1, PSA 77.63, QED 0.74
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2OC)CC1
InChIKey: UZFBVDRQOYRCJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
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 GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.52, ALogP 0.77, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4ccccc4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: VLPMLDCFXQVPFM-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 487.05, ALogP 6.06, HBA 4, HBD 1, PSA 47.94, QED 0.48
Compound (SMILES): CCc1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: GATDTMAYFGZGAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Neutral antagonist activity at 5HT6R (unknown origin) expressed in 1321N1 cells co-expressing CAMYEL assessed as inhibition of WAY181187-induced cAMP accumulation by BRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 388.98, ALogP 4.78, HBA 2, HBD 1, PSA 32.34, QED 0.79