lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(CS)CCCc1ccccc1
InChIKey: XPPFBHPEFLMSOR-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 260.3, ALogP 2.49, HBA 2, HBD 3, PSA 57.53, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DFMOTPKFWMRFLR-GJZXTFMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: BNLATJNUBANGFF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.48, ALogP 4.03, HBA 6, HBD 0, PSA 54.38, QED 0.52
Compound (SMILES): NCc1ccncc1F
InChIKey: YPJQSIDUEOBFTE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Human LOXL2 Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 μl of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590. The amine oxidase activity is calculated from the slope of the linear portion of the curve
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 126.13, ALogP 0.68, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)c2ncccn2)CC1
InChIKey: LJJWIAJNQUBHRY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.49, ALogP 1.8, HBA 10, HBD 1, PSA 134.4, QED 0.41
Compound (SMILES): Cc1cnc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)o1
InChIKey: SOQXYEGWTMCTSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.36, ALogP 2.33, HBA 8, HBD 1, PSA 104.88, QED 0.6
Compound (SMILES): CCCCCCOC(=O)[C@@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: XFEJPTLRXOZZDA-GDLZYMKVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 535.73, ALogP 5.11, HBA 5, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N2CC(N3CCOCC3)C2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: BRYIAZWYWZPNGP-NGBXHMSZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FKBP12 expressed in Escherichia coli assessed as inhibition of FK506 mediated FKBP12 binding to calcineurin using serine/threonine phosphatase as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by biomol green dye based spectrophotometric method
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 974.24, ALogP 3.78, HBA 15, HBD 3, PSA 211.14, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](N)C2)c2ccc(C#N)cc2)cc1
InChIKey: RALHDDGWBVCPCL-SFHVURJKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 412.52, ALogP 2.01, HBA 5, HBD 1, PSA 107.5, QED 0.81
Compound (SMILES): N#CCCN1N=C(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)OCC1=O
InChIKey: ANVAVASMVCIWJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.81, ALogP 3.03, HBA 5, HBD 1, PSA 94.79, QED 0.86
Compound (SMILES): O=C(O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: SILOZEJYMKNNJD-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.47, ALogP 2.78, HBA 5, HBD 3, PSA 119.3, QED 0.33
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(Cc3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: SAPGBJFDRNBODB-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.05, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CC1(O)C2CC3CC(C2)C(CC(=O)N2CC(O)C2)(c2ccc(F)cc2)C1C3
InChIKey: GYOAVHNCAHIQFG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.47, ALogP 2.47, HBA 3, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc3cnn(-c4ccccn4)c3c2)cc1)C(=O)O
InChIKey: GCSJWOJPWPYSCO-OAHLLOKOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 4.35, HBA 4, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): COc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: OHUNPVCHRGBDHH-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2s1)NO
InChIKey: WYHYXQFJOFGEMR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 33.77 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.4, ALogP 4.98, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=c1[nH]nc(-c2ccccc2Cl)o1
InChIKey: CSCRXHWRAQVFTE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 196.59, ALogP 1.68, HBA 3, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): O=CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: AYZRIKBBHZCKTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 3.96, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-AUSIDOKSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity to dopamine D1 receptor in rat striatum by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): c1cncc(C(Cc2ccccc2-c2cncc3ccccc23)c2cccnc2)c1
InChIKey: RFBUSCZCNWSVLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.49, ALogP 6.07, HBA 3, HBD 0, PSA 38.67, QED 0.37
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@@H]1C[C@H]1CNC(=O)c1cc3cccnc3[nH]1)CC2
InChIKey: GCPJLEFIDKNRJR-QUCCMNQESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 399.5, ALogP 3.25, HBA 4, HBD 2, PSA 84.81, QED 0.67
Compound (SMILES): CSc1ccc(-c2cnc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: OHZVXKQYXMVYBA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.42, ALogP 3.99, HBA 5, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(Cl)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: ZQJUNCGAKUAWPF-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 589.14, ALogP 4.89, HBA 7, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCCCCO)c2ccccc12
InChIKey: SBNJVPBIYOLNDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.53, ALogP 4.5, HBA 3, HBD 2, PSA 54.26, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3(C)C)[nH]n1
InChIKey: XMVDIIYAPXFKPF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.46, ALogP 2.72, HBA 5, HBD 3, PSA 110.1, QED 0.78
Compound (SMILES): C=CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: WOHVJFQJNVSXAC-FFQJLOJNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.48, ALogP 2.26, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]
InChIKey: LOBAQJFXRBFPOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 515.62, ALogP 4.52, HBA 8, HBD 2, PSA 107.37, QED 0.18
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(C)cc2)CC[C@]314
InChIKey: BOLPORDOKHHIGF-UFUMISKJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 590.7, ALogP 3.68, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccccc2)C1
InChIKey: NFRXHHVTGYNJFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 562.68, ALogP 4.6, HBA 9, HBD 1, PSA 106.81, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2O)C1
InChIKey: AUAKELGKFJLAIZ-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 480.52, ALogP 2.64, HBA 7, HBD 3, PSA 133.73, QED 0.49
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: NCJZQXPZUHLUSP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 415.24, ALogP 5.95, HBA 4, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2ccccc2Cl)cn1
InChIKey: WHBVZSCBCZZMKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.28, ALogP 5.23, HBA 5, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: WFVGVXWSQSKGEL-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 membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 3916 nM (pChEMBL 5.409999847412109)
Descriptors: MW 425.41, ALogP 4.1, HBA 6, HBD 1, PSA 76.87, QED 0.53
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIKey: WUAHSMFJJJYZOF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 445.45, ALogP 3.98, HBA 5, HBD 2, PSA 93.19, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: RLFLFPCKSKIEKK-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 by stopped flow CO2 hydrase assay
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 539.05, ALogP 3.28, HBA 4, HBD 1, PSA 97.54, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccccc1Br)CCCC3
InChIKey: GEXMXRXLMUNSSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 505.41, ALogP 5.8, HBA 5, HBD 1, PSA 74.44, QED 0.45
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn32)CC1
InChIKey: KTQAEYIAPRUAEC-MKPDMIMOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 552.56, ALogP 5.57, HBA 7, HBD 3, PSA 135.5, QED 0.29
Compound (SMILES): CCNC(=S)NCCc1cccc2ccc(OC)nc12
InChIKey: ICRWGHMRXPLABG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 289.4, ALogP 2.27, HBA 3, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): Nc1nc(Cl)c2cc[nH]c2n1
InChIKey: VIVLSUIQHWGALQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 168.59, ALogP 1.19, HBA 3, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): CCN(CCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: NADPLHFXAMIIDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 562.62, ALogP 4.21, HBA 9, HBD 2, PSA 119.7, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UUIVCDRHADWAMH-VYYVOJDASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1788.12
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)nc1Cl
InChIKey: RLRJQQRNOKCEKE-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 408.29, ALogP 3.51, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCCN(c4nc5cc(Cl)ccc5o4)C3C2)c1
InChIKey: GSWHSCSDJCTXBW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.94, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O
InChIKey: FTEMWJAKFXVGRR-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.93, ALogP 3.57, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: VVHOGOJXZCVGIT-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 894.86, ALogP 3.46, HBA 8, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CC(C)c1ccc2cc(C(=O)O)[nH]c2c1
InChIKey: DPDMFBGWQRIYBU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Binding affinity to full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 expressed in Escherichia coli BL21(DE3) administered for 60 to 120 secs by surface plasmon resonance biosensing assay
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 203.24, ALogP 2.99, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: KOXJJORRJNERRP-XCZOQMBCSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1211.21
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)NC3CC3)c(C)c2)ncn1
InChIKey: ZYFNWPFFZHEIEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.9, HBA 5, HBD 3, PSA 88.17, QED 0.79
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: MPNICXIXNBEDOD-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.54, ALogP 3.81, HBA 7, HBD 4, PSA 99.17, QED 0.34
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1
InChIKey: PQEIMHBVHXTVNA-UHFFFAOYSA-N
Target: mTOR/FKBP12A/FKBP12B (PROTEIN COMPLEX), Homo sapiens
UniProt: P68106
Assay: Inhibition of full length recombinant human mTOR/FKBP12
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.47, ALogP 2.75, HBA 8, HBD 1, PSA 113.72, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: XLJZYUNHARIFIX-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 514.98, ALogP 4.87, HBA 6, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): NC(=S)N/N=C(\c1cc(O)cc(O)c1)c1cccc(Br)c1
InChIKey: LBSCROAMTXMDNZ-LGMDPLHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin-B using Z-RR-AMC as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.24, ALogP 2.45, HBA 4, HBD 4, PSA 90.87, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(-c2ccccc2)c(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)n1
InChIKey: JUMHMLNVFHEBSN-VGOFRKELSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.55, ALogP 4.35, HBA 6, HBD 1, PSA 108.21, QED 0.6
Compound (SMILES): CC1(C)Oc2cc(C#Cc3c(F)cccc3C(F)(F)F)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: JAQGJQJXQBQRJV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 12.28 nM (pChEMBL 7.909999847412109)
Descriptors: MW 514.88, ALogP 7.72, HBA 2, HBD 1, PSA 37.91, QED 0.21
Compound (SMILES): COc1cc2c([C@@H](C)CNC(C)=O)c[nH]c2cc1Cl
InChIKey: RKHCTAKUYDTFHE-QMMMGPOBSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to MT2 receptor (unknown origin)
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 280.76, ALogP 3.07, HBA 2, HBD 2, PSA 54.12, QED 0.9
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc4nc(N)[nH]c4c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: RGNVZYZZLBELDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 508, ALogP 4.66, HBA 5, HBD 4, PSA 133.73, QED 0.27
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCCCOP(N)(=O)N(CCCl)CCCl)cc23)c1
InChIKey: BYYWPKXODYXSLS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.37, ALogP 4.99, HBA 6, HBD 2, PSA 102.6, QED 0.14
Compound (SMILES): CNC[C@H]1CC[C@H](C(=O)N2C[C@@H](c3ccc(C#N)cc3)[C@H](c3ccc4c(cnn4C)c3)C2)CC1
InChIKey: IFFHYEXGKXIESO-YCINUXDISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.61, ALogP 4.18, HBA 5, HBD 1, PSA 73.95, QED 0.63
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)c12
InChIKey: SXUTYOUZJINWCI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.4, ALogP 4.45, HBA 4, HBD 3, PSA 106.49, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCN[C@H](C)C3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: WQTMYTFWTYPJST-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.86, ALogP 2.49, HBA 6, HBD 3, PSA 98.83, QED 0.64
Compound (SMILES): CNC(=O)CCc1cccc2ccc(OC)nc12
InChIKey: DNWBHMKBAOQMBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCC(N)CC3)nc12
InChIKey: SAVQIVUHYCZXGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 287.32, ALogP 0.23, HBA 4, HBD 3, PSA 118.1, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: TWJIVSPAODGZQE-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: TXULANXUEGXDJS-OUKQBFOZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.46, ALogP 3.58, HBA 4, HBD 2, PSA 57.5, QED 0.4
Compound (SMILES): O=C(O)C[C@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: GXUZUPUMLJASRP-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(CCC(F)(F)F)CC3)cn2)c1=O
InChIKey: ITXJYZFZKWHGSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 690.77, ALogP 4.74, HBA 10, HBD 2, PSA 111.76, QED 0.27
Compound (SMILES): Cn1c2ccc(NC(=O)c3ccccc3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: NTHZQJCHNBGRDA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.7, ALogP 5.67, HBA 7, HBD 2, PSA 98.02, QED 0.2
Compound (SMILES): O=c1oc2c([N+](=O)[O-])c(O)c([N+](=O)[O-])cc2cc1-c1nnn[nH]1
InChIKey: NOVXPDYFJUJBLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 14.03 nM (pChEMBL 7.849999904632568)
Descriptors: MW 320.18, ALogP 0.5, HBA 10, HBD 2, PSA 191.18, QED 0.39
Compound (SMILES): Cc1csc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: ACLQAQHAGYQMSL-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.44, ALogP 3.28, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VKXBHTAWXSYHEP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 541.51, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.37
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c12
InChIKey: JXOABOHWBCZGNI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 341.83, ALogP 4.08, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CC(C)(NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: PAGHDJVSQHUMFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 614.76, ALogP 8.04, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: CFDZXXWQQBIBLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.64, ALogP 5.1, HBA 3, HBD 0, PSA 39.44, QED 0.59
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)[C@@H]3CCC[C@@H](N)C3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: WXOJEUVGGNLABV-LWSSLDFYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.53, ALogP 4.09, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: SWCBFPGZAGDZNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 441.48, ALogP 4.32, HBA 5, HBD 1, PSA 85.61, QED 0.25
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5ccccc5o4)C[C@@H]3C2)c1
InChIKey: QQEKXEQMOMZPON-CALCHBBNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 414.47, ALogP 2.93, HBA 7, HBD 0, PSA 80.29, QED 0.51
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C)c34)c(C)cn2)c1
InChIKey: CKZSWAJXGWJYKE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 347.4, ALogP 4.53, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(C(C)C)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NTASYPAHYBVDOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 567.69, ALogP 4.84, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): Nc1ccc(-c2ccc3c(Nc4ccccc4)ccnc3c2)cn1
InChIKey: PIEIIQVTHWHGLN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.38, ALogP 4.62, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Fc1ccc(-c2n[nH]c3cc(NC4CCN(CC5CC5)CC4)cnc23)cc1
InChIKey: MZBAUWHFVTWOCF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 365.46, ALogP 4.05, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccc(Br)cc3)c(C)c2)ncn1
InChIKey: BKWGFIACKBKOBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.36, ALogP 5.19, HBA 5, HBD 3, PSA 71.1, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn(C)c4c3c2)ccn1
InChIKey: HRPVUZOOJOMDCC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 275.31, ALogP 2.89, HBA 5, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccncc4F)cc23)CC[C@]1(C)N
InChIKey: UVBXDOXNDDQDMV-UTKZUKDTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: ZKIQZJGLXMGAAF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.32, ALogP 4.61, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: WXIFAYWMHXTFRM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 441.48, ALogP 3.28, HBA 7, HBD 3, PSA 122.77, QED 0.26
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccnc(Cl)c4)C3)c(N)c2c1C
InChIKey: AGGGVLMJJFGVBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.88, ALogP 2.56, HBA 7, HBD 2, PSA 97.03, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKNQFWWJKXKZQC-GSSLKPMLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3422.81
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccsc3)sc12
InChIKey: LCAGMBOQRJACFN-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.49, ALogP 3.29, HBA 6, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc4c(c2)OCCO4)CCC3)cc1
InChIKey: AEUFWTBUNLCWHZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.02, ALogP 7.34, HBA 5, HBD 0, PSA 36.28, QED 0.26