lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=S)n4ccnc4)C5)ncc3F)cc2n1C(C)C
InChIKey: QDTMPQOORBQFIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.72, ALogP 5.12, HBA 10, HBD 1, PSA 92.82, QED 0.25
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: XFJVKNMVYFKSRX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 residues) using 5'-biotinylated/3'-FAM-oligonucleotide as substrate measured after 1 hr in presence of Adomet by fluorescence assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 545.66, ALogP 5.53, HBA 8, HBD 2, PSA 80.77, QED 0.25
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)O)c(=O)n2C
InChIKey: MTVFAHPEFYZIQI-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.4, ALogP 1.36, HBA 9, HBD 2, PSA 128.38, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(NC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: KDANLHLWAYNCMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR5 expressed in HEK293A cells preincubated for 140 secs followed by EC20 glutamate stimulation for 74 secs and subsequent EC80 glutamate addition and measured up to 40 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.69, ALogP 3.39, HBA 3, HBD 2, PSA 77.81, QED 0.89
Compound (SMILES): COc1ccc([C@@H](c2ccccc2)[S@+]([O-])Cc2cncs2)cc1
InChIKey: ZIRUMFOISHAJDS-WZONZLPQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild type human SERT expressed in HEK293 cells assessed as inhibition of [3H]-5HT reuptake preincubated for 5 mins followed by [3H]5HT addition and measured after 1 min by liquid scintillation counting analysis
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 343.47, ALogP 4.19, HBA 4, HBD 0, PSA 45.18, QED 0.63
Compound (SMILES): O=C(NO)[C@H]1CCCC1S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: CGZRDUIHQAKUEZ-MBIQTGHCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measured over 30 mins by fluorometric assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 414.31, ALogP 4.11, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1
InChIKey: WLCVEDXULNCENI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccnc(-c4ccccc4)n3)C2)C1
InChIKey: BFHJEVCILOORMW-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 1.81, HBA 5, HBD 1, PSA 85.15, QED 0.86
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(N5CC(N6CCN(C)C(=O)[C@H]6C)C5)cc4)CC3)nn12
InChIKey: CASIXLZFPSAZDF-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.61, ALogP 1.87, HBA 9, HBD 0, PSA 82.34, QED 0.54
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: Inhibition of BPTF (unknown origin) by AlphaScreen assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) expressed in Baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.45, ALogP 4.38, HBA 5, HBD 3, PSA 98.74, QED 0.21
Compound (SMILES): CCCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: UVLRQIJLSWXUPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 341.45, ALogP 4.47, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): COc1c(-c2ccc(O)cc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: JLHDSDFEUSQXHG-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 15770 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.47, ALogP 4.86, HBA 5, HBD 3, PSA 112.93, QED 0.37
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OCOC(=O)C(C)(C)C
InChIKey: HKTIFVHHZFVXNJ-JWQCQUIFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 667.69, ALogP 3.86, HBA 9, HBD 4, PSA 193.94, QED 0.04
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NLIDLKZRPTUTMX-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 781.77, ALogP 3.92, HBA 12, HBD 5, PSA 274.02, QED 0.03
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccccc2Br)c1
InChIKey: BFAAZUZJIOIIRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 408.28, ALogP 2.94, HBA 4, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): C#CCNC1CCc2c(OCCc3cc(NC(C)=O)ccc3Cl)cccc21
InChIKey: FVFGDMRABDXHCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 382.89, ALogP 4.13, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)COC1
InChIKey: WQSBBBAQXNAUEM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSFKRKA peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 348.33, ALogP 2.87, HBA 4, HBD 2, PSA 76.82, QED 0.76
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: 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 = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1708.99
Compound (SMILES): CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2cc(C(C)=O)ccc21
InChIKey: DFHRRMKQBCWKFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.18, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIKey: KAJIEKIVYCNBOJ-DQUVOUFNSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of beta2 subunit of 20S proteasome in human erythrocytes using Boc-LRR-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.57, ALogP 2.68, HBA 7, HBD 2, PSA 113.43, QED 0.36
Compound (SMILES): COc1ccc(C2=NN(C3CN(c4nc(N)nc5sccc45)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: TZSRFHRXKKCOOX-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 490.59, ALogP 3.31, HBA 9, HBD 1, PSA 106.17, QED 0.55
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: RZNRDMSSIKQWGN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.47, ALogP 3.77, HBA 5, HBD 2, PSA 92.67, QED 0.52
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)sc2n1
InChIKey: AZOGCTMOKNTHIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human recombinant M4 muscarinic acetylcholine receptor assessed as calcium mobilization by FLIPR analysis
Measurement: EC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 355.42, ALogP 3.15, HBA 6, HBD 2, PSA 86.47, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RAFNWGJYLZVXFV-VIFPVBQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction 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: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 248.24, ALogP 1.21, HBA 3, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)CCNCc1ccc(O)c2ncccc12
InChIKey: FRMHTXAQVDEITF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.57, HBA 4, HBD 4, PSA 90.04, QED 0.34
Compound (SMILES): O=C(CCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIKey: NRUFGXNJFOYGEN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS pre-incubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 666.69, ALogP 4.58, HBA 12, HBD 2, PSA 162.59, QED 0.15
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C(=O)NCCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: AEBXJYAFHNBUGR-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 710.73, ALogP 3.75, HBA 9, HBD 3, PSA 142.9, QED 0.19
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccc(Cl)cc1Cl)C2
InChIKey: VSJPXWGMRDILPD-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged S-COMT expressed in 293-6E cells using 7,8-dihydroxy-4-methylcoumarin as substrate and SAM as cofactor incubated for 1 hr by MTase Glo methyltransferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.19, ALogP 2.88, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): Cc1ccc(Nc2cc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)cc1
InChIKey: DKLNCUOAEWFPFL-VMPITWQZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 521.63, ALogP 5.58, HBA 7, HBD 4, PSA 111.28, QED 0.2
Compound (SMILES): NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: FDOKUBCOHMHXDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.37, ALogP 3.74, HBA 4, HBD 3, PSA 113.76, QED 0.53
Compound (SMILES): Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br
InChIKey: KFEPVFJQVOMODD-IFRROFPPSA-N
Target: DNA ligase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49916
Assay: Competitive inhibition of human DNA ligase 3 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.12, ALogP 3.7, HBA 6, HBD 3, PSA 116.86, QED 0.33
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: 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 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1665.93
Compound (SMILES): COc1ccc(C2=NN(C3CN(C(=O)CN4C(=O)CC5(CCCC5)CC4=O)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: ZZLCRCARUBASNA-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 548.64, ALogP 2.75, HBA 7, HBD 0, PSA 108.82, QED 0.4
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C
InChIKey: WZBDIEKMWIHJLF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 575.83, ALogP 7.18, HBA 7, HBD 5, PSA 127.45, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccccc2)cc1
InChIKey: GPSWNOYIICWKDE-UYRXBGFRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.8, ALogP 1.94, HBA 5, HBD 3, PSA 113.65, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: QTXLFKRTZFLTEN-IEEWMQNTSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4452.91
Compound (SMILES): CCS(=O)(=O)c1cc(C(C)(C)C)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: SEZOHCYWVSTBRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.58, ALogP 3.13, HBA 6, HBD 1, PSA 94.3, QED 0.83
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: HNUBBEAILIGAPO-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2ccccc2C(F)(F)F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: LQJVMWHXBLGUFS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.01, ALogP 5.71, HBA 5, HBD 1, PSA 57.95, QED 0.43
Compound (SMILES): C#CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: YSMBBAKJHNAZTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 431.52, ALogP 3.62, HBA 7, HBD 1, PSA 86.27, QED 0.5
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCNS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: UBEPGZOPXGVAFH-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human hepatic lipase expressed in African green monkey COS7 cells using PED-A1 as substrate incubated for 20 mins and measured every 20 secs for 10 mins by FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.58, ALogP 0.96, HBA 7, HBD 3, PSA 148.32, QED 0.42
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)cc1
InChIKey: HXJGPTHZZPIRKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: BLUNEUACTCCZOM-UHYPIYNZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 4479.35
Compound (SMILES): Cc1ccccc1Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: ZSFBVXWOBMEZGM-DMEFTLKTSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.52, ALogP -0.29, HBA 12, HBD 4, PSA 188.7, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: PHBWEBASHGNHMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(NCCNc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: BUYLTKNZNYDIFG-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.61, ALogP 3.28, HBA 10, HBD 4, PSA 133.82, QED 0.23
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)n(Cc3ccccc3)n2)c1
InChIKey: PCALMCUVCORSKQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 2365 nM (pChEMBL 5.630000114440918)
Descriptors: MW 341.41, ALogP 4.67, HBA 4, HBD 0, PSA 39.94, QED 0.53
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 6.95, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): CC1C(=O)S/C(=C\c2cc(OC(C)c3cnc(Cl)nc3)c(O)c(F)c2Br)C1=O
InChIKey: VSKHHYKZPWNVHT-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.73, ALogP 4.7, HBA 7, HBD 1, PSA 89.38, QED 0.38
Compound (SMILES): O=C(O)CC1CC(=O)N1
InChIKey: PFYZSIGLKDYGAG-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
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 > 1000 nM (pChEMBL 6)
Descriptors: MW 129.11, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: MALQRGBAZGGXQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.43, ALogP 2.21, HBA 10, HBD 2, PSA 124.4, QED 0.49
Compound (SMILES): O=C1N(c2cccnc2C(F)(F)F)CC2(CCN(CCc3ccccc3F)CC2)OC12CC2
InChIKey: QNSPFRSAEHVDGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor (unknown origin)
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 463.48, ALogP 4.21, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): COC(=O)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: GVTXSDKXXNSRQQ-GHTZIAJQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 493.97, ALogP 2.15, HBA 6, HBD 2, PSA 135.87, QED 0.43
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: QCYOTTQOKKADTP-UBCKJTCDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1676.92
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: VNBZTBMYEVMUKC-IFHUHSRSSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: P95689
Assay: Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 509.5, ALogP -2.61, HBA 14, HBD 6, PSA 238.03, QED 0.18
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KITDCJJRCSJOEE-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 511.6, ALogP 4.33, HBA 9, HBD 1, PSA 91.38, QED 0.42
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: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.91, ALogP 4.23, HBA 5, HBD 1, PSA 88.6, QED 0.56
Compound (SMILES): N#Cc1cccc(N/C(=N\O)c2nonc2SCCNC(=O)CS(N)(=O)=O)c1
InChIKey: AQQBARGZMCCGSE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.45, ALogP -0.31, HBA 10, HBD 4, PSA 196.59, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c(=O)c43)c2)[nH]1)C(C)C
InChIKey: VCNQDOJNXLKFHI-KHRUDTEUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 866.92, ALogP 6.86, HBA 10, HBD 4, PSA 204.85, QED 0.08
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (808 to end residues) using KTFCGTPEYLAP as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.74, ALogP 4.26, HBA 9, HBD 1, PSA 68.59, QED 0.42
Compound (SMILES): CCc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: WCTBFLLLNSMNGQ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.39, ALogP 2.94, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UZLFDAINHMGSAJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-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): COc1cccc(C(=O)NCCNC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: QNZCYUOLMJTGKR-NRFANRHFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.64, ALogP 1.5, HBA 6, HBD 4, PSA 142.7, QED 0.33
Compound (SMILES): CCc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: BUHJLSMTUCQODW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 421.55, ALogP 3.89, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1
InChIKey: XWMBNHQWCOHJQH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: Binding affinity to CDPK4 in Plasmodium falciparum 3D7 blood stage extract incubated for 1 hr by kinobeads based pull down assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.67, ALogP 4.33, HBA 8, HBD 2, PSA 65.97, QED 0.52
Compound (SMILES): COc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
InChIKey: TUZKSBDENMZZCL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 251.29, ALogP 3.15, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COC(=O)[C@H]1CC[C@H]([C@H](O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: PJZVULFUQSLZMW-KJHHTXRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.42, ALogP 3.18, HBA 5, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=CO.O=CO
InChIKey: NLEISIFRPLFMAU-LVRFNQGOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 581.76, ALogP 3.33, HBA 5, HBD 4, PSA 116.56, QED 0.28
Compound (SMILES): O=C1OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: QMZYZVGBMAHPDU-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 3.72, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cncnc3)c(O)cc2Br)Sc2ncccc21
InChIKey: HUTQZPIIGCPVTQ-ZWSORDCHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.29, ALogP 4.25, HBA 7, HBD 1, PSA 85.2, QED 0.61
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(C(F)(F)F)cc1)CC2)N1CCCCC1
InChIKey: ZYAKNHQYFXTTHK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.58, ALogP 5.21, HBA 4, HBD 1, PSA 50.16, QED 0.51
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1069.33
Compound (SMILES): O=C(/C=C/c1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1O
InChIKey: RIRAPRAROZJFMT-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 506.69, ALogP 5.8, HBA 6, HBD 1, PSA 62.24, QED 0.21
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)CC1
InChIKey: FGTHNUULFNFGSV-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 31260 nM (pChEMBL 4.5)
Descriptors: MW 519.61, ALogP 4.67, HBA 7, HBD 2, PSA 105.04, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/O)s1
InChIKey: IFDUAATUGGFNHG-LZYBPNLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 341.37, ALogP 0.2, HBA 8, HBD 3, PSA 147.63, QED 0.31
Compound (SMILES): CNC[C@H](O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1
InChIKey: YOIPDYXMOWADRA-FQEVSTJZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.56, ALogP 3.33, HBA 6, HBD 2, PSA 57.62, QED 0.6
Compound (SMILES): COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4Cl)CC3)c2cc1OC
InChIKey: CNKUATJYYMIQKL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 690.25, ALogP 6.91, HBA 10, HBD 5, PSA 149.97, QED 0.05
Compound (SMILES): Cl.N=C(N)c1ccc(NCc2ncc[nH]2)cc1
InChIKey: RAJJVWPVNQNBLO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 215.26, ALogP 1.31, HBA 3, HBD 4, PSA 90.58, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: LFEURVATYZWNON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 508.5, ALogP 3.6, HBA 5, HBD 1, PSA 74.65, QED 0.43
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4)(C2)C3)cn1
InChIKey: HZFPQLYGOZJEDT-NYYVNYEXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0.001 μM in half-log steps resulting in a eight point dose response curve.Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat #AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.The measured signals were then used to calculate IC50 values for inhibition of Aβ42 secretion by nonlinear regression fit analysis using XLfit 5.3 software (IDBS).
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.47, ALogP 4.12, HBA 6, HBD 1, PSA 60.56, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: CAJHJZPMGCTMKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.39, ALogP 5.45, HBA 4, HBD 1, PSA 72.2, QED 0.43
Compound (SMILES): COc1cc(OC)cc(Sc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
InChIKey: CJJJMEFPIHPFRP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) assessed as inhibition of substrate demyristoylation using (Z)-(Myr)-Lys-AMC as susbtrate after 4 hrs in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.57, ALogP 3.95, HBA 10, HBD 2, PSA 125.3, QED 0.42
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 in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 558.6, ALogP 4.52, HBA 11, HBD 2, PSA 129.19, QED 0.28
Compound (SMILES): Cc1cc(-c2nc3c(c(N4CCOC[C@H]4C)n2)C[C@@H]2COCCN32)cnc1N
InChIKey: BYDYWUHVERVFMQ-UKRRQHHQSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.47, ALogP 1.42, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3ncc(-c4ccccc4)[nH]3)CC2)CC1
InChIKey: NQVCRJIGEWITKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 5891 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476.69, ALogP 5.95, HBA 5, HBD 1, PSA 44.39, QED 0.32