lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@@](O)(CN)C2)c(Cl)c1
InChIKey: WLVZWRUVPREQAW-DOTOQJQBSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium were monitored using a calcium specific fluorescent dye Fluo-4 (MDS Analytical Technologies). BHK/AC9 cells transduced with BacMam virus expressing the human TRPV4 gene at a MOI of 78 were plated in a 384 well poly-D lysine coated plate (15,000 cells/well in 50 μL culture medium containing DMEM/F12 with 15 mM HEPES, 10% FBS, 1% Penicillin-Streptomycin and 1% L-glutamine). Cells were incubated for 24 hours at 37° C. and 5% CO2. Culture medium was then aspirated using a Tecan plate-washer and replaced with 20 μL/well of dye loading buffer: HBSS, 500 μM Brilliant Black (MDS Analytical Technologies), and 2 μM Fluo-4 AM. Dye loaded plates were then incubated in the dark at room temperature for 11.5 hours. 10 μL of test compounds diluted in HBSS (with 1.5 mM Calcium Chloride, 1.5 mM Magnesium Chloride and 10 mM HEPES, pH 7.4)+0.01% Chaps was added to each individual well of the plate, incubated for 10 min at room temperature in the dark and then 10 μL of agonist (N((S)-1-(((R)-1-((2-cyanophenyl)sulfonyl)-3-oxoazepan-4-yl)amino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide, (Thorneloe et al, Sci. Transl. Med. (2012), 4, 159ra148) (hereinafter: Agonist Compound) was added to have a final concentration equals to the agonist EC80. Calcium signals were measured using FLIPRTETRA (MDS Analytical Technologies) or FLIPR384 (MDS Analytical Technologies) and the inhibition of Agonist Compound-induced calcium signal by the test compound was determined.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.38, ALogP 0.8, HBA 8, HBD 2, PSA 154.45, QED 0.62
Compound (SMILES): Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
InChIKey: SQIXPRUJAUUIMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.93, ALogP 1.54, HBA 6, HBD 2, PSA 127.39, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC
InChIKey: ZUBOOCCOALVOHE-CWUAZLTLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding affinity to recombinant human 10His-tagged eIF4E expressed in Escherichia coli BL21 (DE3) cells assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 2056.45
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: LYGOCJOSRHVHRY-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.66
Compound (SMILES): CC(C)NC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: ZXBJSPIRVMEWST-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 469.52, ALogP 4.6, HBA 7, HBD 3, PSA 129.61, QED 0.38
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=S)n4ccnc4)C5)ncc3F)cc2n1C(C)C
InChIKey: QDTMPQOORBQFIG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.72, ALogP 5.12, HBA 10, HBD 1, PSA 92.82, QED 0.25
Compound (SMILES): N#Cc1cc(F)cc(NC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: KDANLHLWAYNCMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Inhibition of mGluR3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.69, ALogP 3.39, HBA 3, HBD 2, PSA 77.81, QED 0.89
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1
InChIKey: MSIJJXOWLFOYIN-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.59, ALogP 2.58, HBA 9, HBD 1, PSA 102.24, QED 0.33
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(Nc4cccc(F)c4)ccc(c23)C1=O)NO
InChIKey: BBHHBNFCYBGQHQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 to 482 residues) expressed in sf21 cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.45, ALogP 4.38, HBA 5, HBD 3, PSA 98.74, QED 0.21
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)COC1
InChIKey: WQSBBBAQXNAUEM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKC beta
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.33, ALogP 2.87, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RAFNWGJYLZVXFV-VIFPVBQESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 248.24, ALogP 1.21, HBA 3, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): CCS(=O)(=O)c1cc(C(C)(C)C)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: SEZOHCYWVSTBRC-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.58, ALogP 3.13, HBA 6, HBD 1, PSA 94.3, QED 0.83
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: PHBWEBASHGNHMO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C3CC3)s2)c(C(F)(F)F)cc1C
InChIKey: BOFPSWBVJMVDJI-BKUYFWCQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) measured after 30 mins by fluorescence assay
Measurement: IC50 = 25096.3 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.54, ALogP 6.95, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): O=C(O)CC1CC(=O)N1
InChIKey: PFYZSIGLKDYGAG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 129.11, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): O=C1N(c2cccnc2C(F)(F)F)CC2(CCN(CCc3ccccc3F)CC2)OC12CC2
InChIKey: QNSPFRSAEHVDGL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.48, ALogP 4.21, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCN(C)CC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: LSQUYRAAQZRGAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.74, ALogP 4.26, HBA 9, HBD 1, PSA 68.59, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UZLFDAINHMGSAJ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1
InChIKey: XWMBNHQWCOHJQH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: Binding affinity to CDPK1 in Plasmodium falciparum 3D7 blood stage extract incubated for 1 hr in presence of ATP-competitive kinase inhibitor by kinobeads based pull down assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 484.67, ALogP 4.33, HBA 8, HBD 2, PSA 65.97, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GIVANBDIGIBKKJ-AJWFRBGYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1069.33
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: CAJHJZPMGCTMKB-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 436.39, ALogP 5.45, HBA 4, HBD 1, PSA 72.2, QED 0.43
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIKey: RYJMAXSFHOPKJH-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate after 120 mins [gamma-33P]-ATP by filtration method
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 558.6, ALogP 4.52, HBA 11, HBD 2, PSA 129.19, QED 0.28
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCOC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: WQWHBQYUWSARDT-INIZCTEOSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 376.89, ALogP 1.95, HBA 6, HBD 2, PSA 83.3, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GLNHQLYIFATJOO-MOHPVCKVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1651.9
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@@H]2N1CCCC1
InChIKey: CQXHKVAZLJKFTQ-ZJOUEHCJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at Tango-KOR (unknown origin) expressed in HTLA cells harboring TEV-fused-beta-arrestin 2 assessed as increase in beta arrestin 2 recruitment after overnight incubation by BrightGlo reagent based assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.39, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(C(F)(F)F)n3)cc21
InChIKey: MNKQUDROCZIINF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.33, ALogP 3.21, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cn3)CC2)cc1
InChIKey: HHVQGHMBHYXHGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 347.87, ALogP 4.02, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CNC(=O)C[C@H]1COc2ccc(Cl)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NKLKXXWOFGFVKN-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as blocking of nuclear translocation of mineralocorticoid receptor in presence of aldosterone by receptor translocation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(=O)(=O)CC#N
InChIKey: WIJAMXYTZQEDNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.65, ALogP 2.91, HBA 9, HBD 2, PSA 134.01, QED 0.48
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: FYHOSCUNTXUTGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): Nc1ncc2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
InChIKey: XEFUAFFWLATQFJ-PGLZXATESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: PIOIVHHIGWTEJQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of N-terminal GST-tagged full length human PDE8A1 expressed in baculovirus infected sf9 cells using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 2.54, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
InChIKey: LJBFMMFROOECPM-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCn1cc(CNCc2cn(CCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: QOXJTXGLPUKWGZ-ACHIHNKUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 649.84, ALogP 2.12, HBA 13, HBD 5, PSA 156.43, QED 0.09
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OOMBFNDWQIGHEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Binding affinity to LYN in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: JJICHOVZOJORFF-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of CD69 expression on B cells pretreated for 1 hr followed by goat anti-human IgM F(ab')2-stimualtion and measured after 3 hrs by Fix/Lyse reagent based flow cytometry
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.88, ALogP 3.33, HBA 8, HBD 2, PSA 136.08, QED 0.56
Compound (SMILES): Cc1cccc2c1SC(=S)N1CCN=C21
InChIKey: JCHNUJLNFOMCKL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: PVTQCCFMFWASHK-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.38, ALogP 5.05, HBA 5, HBD 0, PSA 43.82, QED 0.61
Compound (SMILES): CC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: AZROEFQJTPGYDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 4247 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.35
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(C)(=O)=O)cc2)c1=O
InChIKey: AASXHCGIIQCKEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human A3 adenosine receptor expressed in CHO cell membranes preincubated for 4 hrs followed by [3H]PSB11 addition and measured after 0.5 hrs by scintillation spectrometric method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.58, ALogP 1.45, HBA 10, HBD 1, PSA 133.77, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)cc1
InChIKey: XRVRIYCPWZRODG-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)CC1
InChIKey: AZWXCHCQFFUQCW-GOSISDBHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of N-terminal His-tagged IDH2 R140Q mutant (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 464.57, ALogP 3.34, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): CCC(CC)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
InChIKey: POTKDJWRAMHALZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534.66, ALogP 5.5, HBA 8, HBD 1, PSA 75, QED 0.3
Compound (SMILES): COc1cc(NC(=O)C2CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: PKMJFPBKTISKAX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal GST-tagged MET (956 to 1390 residues) cytoplasmic domain expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.93, ALogP 4.93, HBA 7, HBD 4, PSA 117.27, QED 0.37
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 in human MCF7 cells assessed as RNA polymerase2 phosphorylation at serine 5 residue residue incubated for 6 hrs by immunoblot analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): COc1ccc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccc3nc(N)sc3c2)cc1OC
InChIKey: OXRRLAAFSFEGFH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 502.42, ALogP 6.05, HBA 6, HBD 1, PSA 77.68, QED 0.33
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(N)ncnc21.N.N.N.N
InChIKey: FGJFXUBAGAIUAL-HVYRMSERSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 547.25, ALogP 0.17, HBA 14, HBD 5, PSA 257.13, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cn1
InChIKey: GVPYBTYCSMGVJF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 461.48, ALogP 2.43, HBA 10, HBD 2, PSA 135.48, QED 0.3
Compound (SMILES): c1ccc2c(c1)Cc1cccc3[nH]nc-2c13
InChIKey: SLMJDPXFWRYMLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 206.25, ALogP 3.13, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: QVCVMUVUQYCULX-DKIIUIKKSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 671.85, ALogP 3.22, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): C#CCSc1ccc(S(N)(=O)=O)cc1
InChIKey: WJCDGWZYMQENBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 227.31, ALogP 1.06, HBA 3, HBD 1, PSA 60.16, QED 0.62
Compound (SMILES): S=C1Sc2cc(Br)ccc2C2=NCCN12
InChIKey: KJYDOYMIBGLEAG-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1
InChIKey: FIAGMVUVTLWBKV-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 in Wnt-activated human MDA-MB-231 cells assessed as reduction in canonical Wnt signaling transactivation by Wnt-responsive luciferase reporter assay
Measurement: IC50 = 8017 nM (pChEMBL 5.099999904632568)
Descriptors: MW 555.63, ALogP 6.03, HBA 5, HBD 3, PSA 71.62, QED 0.25
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: WYTVCQXHVKVZEJ-XHPANXIASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.05
Compound (SMILES): Nc1nccc(-c2cc(-c3nnc[nH]3)c3ncn(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: NFMJPNIMDSAFQE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length human p110alpha/p85alpha using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.41, ALogP 4.42, HBA 7, HBD 2, PSA 111.19, QED 0.41
Compound (SMILES): CC(=O)NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: CZOJGVUMTCQULK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.6, ALogP 4.38, HBA 7, HBD 3, PSA 108.48, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UVCLGZWMXRVFAG-PCBJKIODSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3676.19
Compound (SMILES): COc1ncc(-c2ccc3c(c2)NC(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: AEWXDIJJSLVFGC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.43, ALogP 3.03, HBA 6, HBD 2, PSA 106.62, QED 0.65
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: DZZGXQVCGKJMNH-GCXHJFECSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 788.91, ALogP -0.31, HBA 8, HBD 10, PSA 294.79, QED 0.08
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: XQMFLUIVLXDXEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 312.35, ALogP 2.02, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(F)c(F)c1
InChIKey: DQGFRIIXEJOQSK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 462.47, ALogP 6.03, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DRTISZFZZALDJX-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3452.96
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: LKKYUVKLMITZGD-ZUSNOYAUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full length N-terminal FLAG-tagged PRMT5 (unknown origin)/MEP50 (unknown origin) expressed in baculovirus infected Sf21 insect cells using H4(1-21) peptide SGRGKGGKGLGKGGAKRHRKV as substrate measured after 25 minutes in the presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.32, ALogP 0.04, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JCLBZKMDXAUGFG-FKBYEOEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 633.67, ALogP -1.2, HBA 7, HBD 10, PSA 274.48, QED 0.06
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(CCN5CCOCC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FOHHFUCUQGGGDJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 653.67, ALogP 2.34, HBA 12, HBD 2, PSA 157.87, QED 0.22
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1cccc(Cl)c1
InChIKey: YSHCUQUSNSOANU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): N#Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1
InChIKey: DEWONHDTDRWEAV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 25550 nM (pChEMBL 4.590000152587891)
Descriptors: MW 305.38, ALogP 2.95, HBA 3, HBD 1, PSA 56.13, QED 0.94
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: OZGWMRMPOUWCQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.5, ALogP 3.69, HBA 7, HBD 3, PSA 142.5, QED 0.33
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: VAUVASJMRZLJGQ-VEELZWTKSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 541.44, ALogP 4.88, HBA 5, HBD 4, PSA 119.22, QED 0.32
Compound (SMILES): CNc1ncc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(N)n1
InChIKey: CYUUDYXCDKUQSM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 452.82, ALogP 5.21, HBA 6, HBD 4, PSA 114.19, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-LSBZLQRGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human AChR alpha3beta4 transfected in human HEK293 cells assessed as decrease in epibatidine-induced calcium influx incubated for 1 hr by fluo-4 dye based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)n(C2CCCCC2)n1
InChIKey: WHUCZPDJCNYDDS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 383.43, ALogP 3.13, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: KQZPRUADBWFIMS-WEPQZEQGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1708.99
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RAFNWGJYLZVXFV-VIFPVBQESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 248.24, ALogP 1.21, HBA 3, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YFMOKOLWGKJNCJ-GQAFWLFKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1665.93
Compound (SMILES): O=C(O)CC1CC(=O)N1
InChIKey: PFYZSIGLKDYGAG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 129.11, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(N(C)C(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: VFMPXDRPKKENKS-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 662.6, ALogP 3.95, HBA 7, HBD 3, PSA 147.81, QED 0.28
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CC1
InChIKey: IHVAMMVRATWGQU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.91, ALogP 4.23, HBA 5, HBD 1, PSA 88.6, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DMRQUFXHBQDCCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.4, ALogP 5.6, HBA 5, HBD 5, PSA 145.08, QED 0.18
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: FYWBTFOBNBCAFJ-UPMZEJQHSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.57, ALogP 3.61, HBA 7, HBD 4, PSA 156.6, QED 0.24
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4)(C2)C3)cn1
InChIKey: HZFPQLYGOZJEDT-NYYVNYEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.47, ALogP 4.12, HBA 6, HBD 1, PSA 60.56, QED 0.7
Compound (SMILES): Cc1cc(-c2nc3c(c(N4CCOC[C@H]4C)n2)C[C@@H]2COCCN32)cnc1N
InChIKey: BYDYWUHVERVFMQ-UKRRQHHQSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 382.47, ALogP 1.42, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): CC(C)Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCNCC4)cc3)oc12
InChIKey: MVWMZXXYCVLQRN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/cyclin-T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.44, ALogP 3.07, HBA 7, HBD 3, PSA 95.17, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GLNHQLYIFATJOO-MOHPVCKVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1651.9