lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(F)c2)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: QSZIZWHABNDXOK-MKYOLNSUSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 594.13, ALogP 6.78, HBA 5, HBD 3, PSA 90.9, QED 0.28
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccc4c(c3)OCCO4)nc2c1F
InChIKey: QRXNZWDKWKVKCM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.5, ALogP 3.19, HBA 10, HBD 2, PSA 115.24, QED 0.36
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NBIWQDNWQHQXFS-GESOSKEOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 3.04, HBA 6, HBD 3, PSA 86.61, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: ZPTMKBZDOIBAAZ-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.75, ALogP 2.68, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1
InChIKey: HQSQCJNTVPSPMJ-VLZGJKPMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 590.01, ALogP 3.42, HBA 12, HBD 2, PSA 133.23, QED 0.29
Compound (SMILES): O=C(O)Cc1cc(F)cc2c1-c1ccc(F)cc1C21NC(=O)NC1=O
InChIKey: GOUDRURPKZJLPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 344.27, ALogP 1.66, HBA 3, HBD 3, PSA 95.5, QED 0.72
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1
InChIKey: VBYFKIYMVQBKPN-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.51, ALogP 1.91, HBA 9, HBD 1, PSA 116.28, QED 0.36
Compound (SMILES): Cc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: FTEZTMKDKRFIQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 361.4, ALogP 3.11, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: RYUQDJFJKIZISW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 102.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 457.97, ALogP 5.23, HBA 4, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: KVBFMJDTLAIVSN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.42, ALogP 3.75, HBA 4, HBD 2, PSA 65.04, QED 0.58
Compound (SMILES): CCS(=O)(=O)NC1CCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)CC1
InChIKey: GNCSJDDZYVYRGS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human wildtype full length RIPK1 (M1 to K305 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 696.72, ALogP 7, HBA 7, HBD 3, PSA 126.49, QED 0.15
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCC(=O)NO)s2)cc1
InChIKey: OHROLPNQMXRXGC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 52.36 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.44, ALogP 2.61, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1cccc(CNCCCc2ccccc2)c1OCc1ccccc1
InChIKey: WWVSYCYAGKNWCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.49, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): O=C(CC(=O)c1cccc(N2CCOCC2)c1)c1cccnc1
InChIKey: IZLOOECTYBSOON-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02809
Assay: Inhibition of human recombinant LH1 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.35, ALogP 2.37, HBA 5, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): Cc1ncc(-c2ccccc2)c(NC(=O)NC2c3ccccc3-c3ccccc32)n1
InChIKey: ZXJYQUGFAQNBBJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 392.46, ALogP 5.34, HBA 3, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KWPJXRHMANTYFB-OBKDMQGPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 519.55, ALogP 0.51, HBA 12, HBD 1, PSA 174.59, QED 0.37
Compound (SMILES): c1cncc(-c2noc(-c3nnsn3)n2)c1
InChIKey: QETGTJNTKFVXEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 232.23, ALogP 1.05, HBA 8, HBD 0, PSA 90.48, QED 0.65
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1
InChIKey: ZIXVQKPLYKBLNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1S(=O)(=O)Nc1ccccc1
InChIKey: BVEKXARDBZZVSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.61, ALogP 5.11, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(F)cc2)CC1)c1n[nH]c2ccccc12
InChIKey: XBLFSOZINOQZBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 395.48, ALogP 3.03, HBA 4, HBD 2, PSA 64.26, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cncc(C(F)F)c2)cc1F
InChIKey: ZQKDFBNAVUVNQN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 248.21, ALogP 3.7, HBA 2, HBD 0, PSA 36.68, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)ccc1N1CCN(C)CC1
InChIKey: BLJYJWPCGBEXRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.65, ALogP 5.79, HBA 7, HBD 2, PSA 86.53, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3cccnc32)c(F)c1
InChIKey: SYXAXMIVPHTIMR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 287.29, ALogP 1.9, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(NC3CCCNC3)n2)c1
InChIKey: XQUUTGPYRUVUHN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 497.45, ALogP 5.56, HBA 7, HBD 4, PSA 86.79, QED 0.33
Compound (SMILES): CCC(C)C(=O)N1CCCN(C(=O)C2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: GAWJHZLEOBMELK-AYJDQSAZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 637.84, ALogP 5.66, HBA 4, HBD 2, PSA 102.06, QED 0.42
Compound (SMILES): COc1cccc(-c2cnc(C(=O)NCCCCCCCC(=O)NO)s2)c1
InChIKey: IYNMNOJVZMPVFR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 26.31 nM (pChEMBL 7.579999923706055)
Descriptors: MW 391.49, ALogP 3.39, HBA 6, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): CC(=O)Nc1cc2c(cn1)COc1cc(OC[C@@](C)(N)CC(C)C)ccc1-2
InChIKey: OQMXEZIHZRSBOY-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant AAK1 expressed in human HEK293F cells co-expressed with AP-2 assessed as reduction in AP-2 phosphorylation by western blotting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.47, ALogP 3.74, HBA 5, HBD 2, PSA 86.47, QED 0.81
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4CC5(CCNC5)C4)nc4ccccc4c32)c1
InChIKey: SEOLFDAVHPPSTO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 402.93, ALogP 4.69, HBA 4, HBD 1, PSA 33.09, QED 0.54
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1cc(OC3COC3)c(F)cc12
InChIKey: KBCZRBSJSFIKOG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.3, ALogP 1.81, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)C)c(O)c1
InChIKey: PCXRACLQFPRCBB-ZWKOTPCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.49, ALogP 5.93, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1cc(-c2ccccc2)cc(-c2ccccc2)c1)C(=O)O
InChIKey: HABXEXNBFIRCRF-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCCCN)n3)ccc2C1
InChIKey: XVFMIEBCFYSYBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 158.55 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.56, ALogP 3.83, HBA 7, HBD 4, PSA 116.4, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C#N)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: MHSZPIROSFOAPI-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 536.55, ALogP 3.28, HBA 10, HBD 2, PSA 161.28, QED 0.36
Compound (SMILES): O=C(NCc1ccc2sccc2c1)[C@@H]1CCCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
InChIKey: RPVUYLFRBVBINJ-LJQANCHMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 536.58, ALogP 5.58, HBA 7, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): CN1Cc2cc(-c3cc(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)ccc2C1=O
InChIKey: WVUGIJUDANWNRU-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.41, ALogP 3.74, HBA 3, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): CNc1cc(Nc2cccn(C3COC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: HWZSHYNQYPFCTD-HOCLYGCPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.48, ALogP 1.15, HBA 10, HBD 3, PSA 123.81, QED 0.5
Compound (SMILES): CNc1nc(NCc2cccc(-c3ccc(=O)n(C)c3)c2)cc(-c2ccc(=O)n(C)c2)n1
InChIKey: LLJSMVYIYVBHGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4BD2 (333 to 460 residues) expressed in Escherichia coli BL23 (DE3) by fluorescence polarization analysis
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 428.5, ALogP 2.86, HBA 8, HBD 2, PSA 93.84, QED 0.49
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: OAVBPTNWOYTJJQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.45, ALogP 3.53, HBA 5, HBD 2, PSA 77.93, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccc(OS(N)(=O)=O)c(Cl)c3)o2)cc(C)c1O
InChIKey: PBZBUQJUEZSJRT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as substrate incubated for 1 hr followed by substrate addition measured after 40 mins in presence of E1 by HPLC analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 450.9, ALogP 3.78, HBA 6, HBD 2, PSA 123.07, QED 0.61
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: XKZHNFLHDHLLRG-WKZZHUGKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.61, ALogP 3.69, HBA 4, HBD 4, PSA 97.99, QED 0.55
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]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)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)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=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](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: KLQYLZKMVRUXPJ-BBRYINCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 3360.86
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIKey: VELJFUONOZUMGS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 556.66, ALogP 2.82, HBA 9, HBD 1, PSA 109.66, QED 0.49
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NC(=O)c4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: LOUPSXCQSILYTA-CTYIDZIISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.35, ALogP 5.05, HBA 5, HBD 1, PSA 73.34, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4ccncc4)cc23)cc1
InChIKey: UEZDBROXKNBQFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.47, ALogP 3.9, HBA 7, HBD 1, PSA 84.84, QED 0.58
Compound (SMILES): C#CCN(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: BTEJXTBVWONFFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 340.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.55, ALogP 5.02, HBA 3, HBD 1, PSA 48.57, QED 0.53
Compound (SMILES): COc1cccc(SC2=CC(=O)c3cccc(O)c3C2=O)c1
InChIKey: FKUQPQABTSLCJZ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.35, ALogP 3.46, HBA 5, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1ccc(Cl)cc1
InChIKey: UTZJMYCMNMRQMT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 320.78, ALogP 5, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Cl)c(Cl)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: VRGPEYANIVUGSI-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive inhibition of 5-FAM labelled diABZI binding to recombinant wildtype human STING R232 variant C-terminal domain (139 to 378 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.2, ALogP 3.4, HBA 6, HBD 2, PSA 120.9, QED 0.69
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2[nH]c(-c3cc[nH]n3)nc12
InChIKey: LXQPWBFVIIXOMV-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)-driven CHK1 phosphorylation
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.46, ALogP 1.8, HBA 7, HBD 2, PSA 95.19, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NCCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: KPOYJBACVNYNKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 3.85, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCC6)c5)cc24)CCCCCC3)C1
InChIKey: ZENMDQOVZIKSED-FTBISJDPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 469.63, ALogP 5.23, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): CN(C)CC(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: OTIMTRNHWWKMHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.56, ALogP 1.17, HBA 9, HBD 3, PSA 138.02, QED 0.41
Compound (SMILES): CCCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: FDIYCRKTJIMXPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 507.48, ALogP 7.09, HBA 5, HBD 1, PSA 62.66, QED 0.34
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: MLCBVJUZZGUWKC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 975.01, ALogP 6.26, HBA 12, HBD 4, PSA 218.18, QED 0.06
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: UCSSXRJZMVWANS-KEBDBYFISA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 349.42, ALogP 3.61, HBA 6, HBD 2, PSA 68.09, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CCNCC4)cc3OC)c12
InChIKey: OBDDJYPNWRSMSZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.55, ALogP 2.08, HBA 9, HBD 3, PSA 106.15, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: XCCCZACEYZSLFG-XNHKUAGSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1509.85
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc4[nH]ccc24)COCC3)nc1
InChIKey: ZBZFFHNNNCMCJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.34, ALogP 3.16, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: DBWRARBXPLHGRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 4, PSA 124.69, QED 0.34
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCCc3ccccc3)cc2O1
InChIKey: IVTGESYDUUOLAY-GOSISDBHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.49, ALogP 3.39, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): CN(c1ccc2ncccc2c1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: JKXYPJZBOPXUBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 486.54, ALogP 5.18, HBA 7, HBD 3, PSA 125.71, QED 0.3
Compound (SMILES): O=C(Nc1cc(F)cc2cccnc12)c1cnc(NCCN2CCS(=O)(=O)CC2)cn1
InChIKey: LBNRHYCEDVXFSO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 444.49, ALogP 1.56, HBA 8, HBD 2, PSA 117.18, QED 0.59
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: AWOJGWQGJIQZET-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H] androstenedione as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by scintillation analysis
Measurement: IC50 = 167.88 nM (pChEMBL 6.78000020980835)
Descriptors: MW 398.45, ALogP 1.63, HBA 8, HBD 1, PSA 127.13, QED 0.61
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIKey: SCEXGQIBZAVTMB-SJFQRJNKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 622.72, ALogP 5.77, HBA 7, HBD 2, PSA 93.52, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: ATSWPXLAIPHFLB-FQEVSTJZSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20s immunoproteasome beta-2i subunit
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 492.34
Compound (SMILES): CCOc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)nc1
InChIKey: VQYYUOPEKYOICF-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.62, HBA 6, HBD 1, PSA 91.84, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4ccc(OC)cc4OC)c3)n2)cc1
InChIKey: CHBOMMCWIAPXIS-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by MST assay
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.47, ALogP 4.45, HBA 8, HBD 1, PSA 104.94, QED 0.39
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H]1C1CC1
InChIKey: YRLBOSSSZSLHJB-CQSZACIVSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.37, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(NCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3cc(O)ccc3sc12
InChIKey: DTVPCBIZJATWPE-LAUBAEHRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.59, ALogP 5.5, HBA 5, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: XGRLHCCHDAZYII-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.58, ALogP 3.4, HBA 7, HBD 1, PSA 77.79, QED 0.7
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1NC(=O)c1cc2cc[nH]c2cc1Cl
InChIKey: BPNJHVGVFWCRNG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.29, ALogP 4.67, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: IBENGLXKAUDADJ-HNNXBMFYSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.44, ALogP 0.99, HBA 7, HBD 5, PSA 180.4, QED 0.31
Compound (SMILES): CC(C)(C)n1nc(-c2nc3cc(Cl)ccc3[nH]2)cc1-c1ccco1
InChIKey: MDMLYQRLSMYAKZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Binding affinity to human recombinant P2Y6R assessed as dissociation constant by grating-coupled interferometry analysis
Measurement: Kd = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 340.81, ALogP 5.09, HBA 4, HBD 1, PSA 59.64, QED 0.55
Compound (SMILES): OCCCNc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: IPEDHLRODLJLBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 18630 nM (pChEMBL 4.730000019073486)
Descriptors: MW 352.37, ALogP 2.11, HBA 7, HBD 3, PSA 99.61, QED 0.34
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: LMEGWTNEOLAVKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.31, ALogP 3.23, HBA 3, HBD 1, PSA 54.86, QED 0.79
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccncc1
InChIKey: LYFZPAXTPPYSEC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 PWWP1 domain (unknown origin) by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.39, ALogP 3.22, HBA 4, HBD 1, PSA 56.73, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4cnn5cccnc45)c3Cl)CC2=O)CCO1
InChIKey: JJZRRGVNSJYDPM-NPGVVQFXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.95, ALogP 3.59, HBA 6, HBD 2, PSA 95.61, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2cc(-n3nnc4c3-c3ccccc3N(C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)c3ccc(C5c6ccc(N)cc6OC6=CC(=N)C=CC65)c(C(=O)O)c3)Cc3ccccc3-4)ccc2[nH]1)C(=O)Nc1nccs1
InChIKey: QRXGZFKWTWLPGJ-ICUBTYBPSA-N
Target: Heat shock 70 kDa protein 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P34931
Assay: Binding affinity to HspA1L (unknown origin) assessed as dissociation constant by FP assay
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1265.42
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC(F)F
InChIKey: VNWAWEZKWMFEJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 455.47, ALogP 4.27, HBA 7, HBD 1, PSA 83.2, QED 0.43
Compound (SMILES): C=CS(=O)(=O)NC1CCCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)C1
InChIKey: ZFOCKHPFZXELIK-JJKBQAIRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 532.64, ALogP 3.8, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): CC1(N)CCN(c2cnc3c(Nc4ccnc(N)c4Cl)n[nH]c3n2)CC1
InChIKey: GLGDLTZCUDBGKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.The inhibition of SHP2 by compounds of the disclosure (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.25 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat #D6567, 100 μM final) was added to the reaction and the conversion of DiFMUP to 6,8-difluoro-7-hydroxyl-4-methyl coumarin (DiFMU) was monitored continuously for 10 minutes with excitation at 355 nm and emission at 460 nm using a microplate reader (PolarStar, BMG).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 373.85, ALogP 2.04, HBA 8, HBD 4, PSA 134.66, QED 0.55
Compound (SMILES): C=CC(=O)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: QGUPBQZDCJPXTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 545.52, ALogP 6.42, HBA 6, HBD 3, PSA 113.08, QED 0.17
Compound (SMILES): Cc1cccn2c1nc1c3ccccc3nc(-c3ccccc3)c12
InChIKey: JMKXPTGMMOTVOP-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of recombinant Top1 in Leishmania donovani Ag83 whole cell extract assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 309.37, ALogP 5.01, HBA 3, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): CCOc1cc(F)c2c(-c3ccc(C(=O)O)c(C(C)C)c3)ncnc2c1
InChIKey: GFADNMXBCPZLOT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.38, ALogP 4.66, HBA 4, HBD 1, PSA 72.31, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2nc(NCCc3ccc(O)c(Cl)c3)sc2c1
InChIKey: TWPDQEUAVWDQBQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of 17beta-HSD10 (unknown origin) expressed in HEK293 cells using (-)-CHANA probe as substrate assessed as decrease in fluorescence intensity of CHANK production preincubated for 20 hrs followed by probe addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 361.85, ALogP 4.27, HBA 5, HBD 3, PSA 74.25, QED 0.63
Compound (SMILES): COc1cc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)ccn1
InChIKey: FWROMNZPDNHNMW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.34, ALogP 3.54, HBA 4, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(O)c2)c(F)c1
InChIKey: TVPFILVZIKRHNL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 260.26, ALogP 3.39, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=C(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: KVBJLZXDLNODEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.45, ALogP 4.23, HBA 3, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3F)cc2/C1=C/c1cnc[nH]1
InChIKey: IAJVWMAWMQNCEM-APSNUPSMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(C#N)c(F)c3)n2)cc1
InChIKey: RBRCBCUBYIDWOF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 305.31, ALogP 3.83, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1
InChIKey: NSVJHAIFKLYTIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 491.01, ALogP 2.19, HBA 5, HBD 1, PSA 104.02, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)s1
InChIKey: UOHDOMHFPFSSAI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.47, ALogP 3.3, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cccc(-c2ccc(C(=O)O)cc2)c1.Cl.Cl
InChIKey: IFTIRDWHXYKSAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.41, ALogP 3.16, HBA 5, HBD 3, PSA 115.12, QED 0.65
Compound (SMILES): c1cncc(-c2noc(-c3ncon3)n2)c1
InChIKey: BNAQZFZCZSVWEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 215.17, ALogP 1.18, HBA 7, HBD 0, PSA 90.73, QED 0.63