lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(Cc1c[nH]c3ccccc13)nn2CC1CCNCC1
InChIKey: SHQGTPAAFYGNKN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplified from a T. gondii RH cDNA library generated using the SMART cDNA synthesis kit (Clontech). The primers contained restriction sites that were used to directionally clone the PCR product, NdeI to XhoI, into the pET-22b(+) vector, in frame with a C-terminal hexahistidine tag. Single mutation of the codon corresponding to glycine 128 was achieved using the QuikChange II Site-Directed Mutagenesis Kit (Agilent Technologies), with specific primers designed according to manufacturer instructions. Plasmids were transformed into BL21(DE3)V2RpAcYc-LIC+LamP E. coli, which express the LamP phosphatase, as described previously. Following overnight growth in Terrific Broth at 37° C., cells were diluted 1:50 in fresh medium and cultured for 3 h at 37° C., then cooled to 15° C., induced by addition of 1 mM IPTG, and cultured overnight. Cells were lysed in CelLyticB solution (Sigma Aldrich), and proteins purified using HIS-select Nickel Affinity Gel following manufacturers instructions (Sigma-Aldrich). Purified proteins were dialyzed (50 mM Tris-HCl, pH 7.5, 150 mM NaCl, 0.125% Chelex 100) and stored in 20% glycerol at −80° C. Protein purity and concentration were determined by SDS-PAGE followed by staining with SYPRO Ruby (Invitrogen).Kinase assays were conducted using a peptide-based ELISA based on the syntide-2 peptide (Calbiochem). Syntide-2 peptide (10 mg/ml) was used to coat 96-well plates by overnight incubation in carbonate coating buffer (pH 9.6) at 4° C. Following washing in Tris tween (50 mM Tris-HCl, pH 7.5, 0.2% Tween20), plates were blocked with 3% BSA in Tris-tween for 2 h at room temperature, and further washing steps were conducted with Tris-tween. Kinase reactions were conducted at 30° C. for 20 min in kinase buffer (20 mM HEPES, pH 7.5, 10 mM MgCl2, 1 mM DTT, 2.5 mM CaCl2, 0.1 mM EGTA, 0.005% Tween20) containing appropriate amounts of ATP (Km for each enzyme) and enzyme dilutions (see below). Phosphorylated syntide peptides were detected with mAb MS-6E6 (MBL Intl. Corp.), followed by peroxidase-conjugated goat-anti-mouse IgG, developed with the substrate 3,3′,5,5′-Tetramethylbenzidine (TMB) and detected by absorbance at 450 nm. The activity of human calmodulin dependent kinase II alpha (aCaMKII) was tested using the CaM Kinase II Assay CycLex kit (MBL Intl. Corp.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 2.48, HBA 6, HBD 3, PSA 97.44, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(F)cc2)ccnc1Nc1ccnc(N)n1
InChIKey: KYMRCLLKNMPEES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.32, ALogP 3.31, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CCOC(=O)CCCc1ccc(N/C=N/O)cc1
InChIKey: HJEKWTVRPSQJRV-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 in human HEK293T cells using Luciferin-BE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 250.3, ALogP 2.4, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1
InChIKey: KQBSVBOGIVAFPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.48, ALogP 1.65, HBA 4, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): C/C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)nc1
InChIKey: NQMQRRVMTPZWOL-QRQIAZFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.54, ALogP 4.46, HBA 7, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1coc2ccccc2c1=O
InChIKey: OAWXWFAGXVPZJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by amplex red reagent based fluorometric method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 314.72, ALogP 3.8, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CCS[C@H]1CC[C@@H](N(C)CC(=O)Nc2ccc(C)c(C)c2)C1
InChIKey: GBDWBLMTSCWWNJ-SJORKVTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.5, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCc1c(-c2ccc(C(=O)N(C)C)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: XGALEDDBPRSQTF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 361.45, ALogP 3.97, HBA 4, HBD 2, PSA 79.45, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: OJIHELHNRHXZIF-HTXNQAPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 405.44, ALogP 1.2, HBA 7, HBD 2, PSA 142.37, QED 0.26
Compound (SMILES): Cc1cccc2c1C(=O)c1nc(C#N)c(C#N)nc1-2
InChIKey: USZMQMJPEZGJNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.23, ALogP 1.74, HBA 5, HBD 0, PSA 90.43, QED 0.6
Compound (SMILES): CCc1c(C)nn(CC)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: FCDLWSXUIHEYSW-LBNVMWSVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 524.73, ALogP 5.45, HBA 5, HBD 1, PSA 61.6, QED 0.47
Compound (SMILES): Cc1ccc(C2=NO[C@H](c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: UHRRCXOGGDGASN-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine as substrate by amplex red assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.19, ALogP 5.17, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIKey: BYMJROOZNPHTSE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 487.62, ALogP 3.81, HBA 5, HBD 3, PSA 125.2, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2Cc1ccccc1F
InChIKey: HOKUBCHAMFYUJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 40 mins in the presence of ATP by scintillation based radiometric protein kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.44, ALogP 5.06, HBA 6, HBD 1, PSA 78.85, QED 0.44
Compound (SMILES): CC(=O)NC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)[C@@H](CO)C(=O)N[C@H](C=O)CCC(N)=O)[C@@H](C)O
InChIKey: YPNRYWHKLSSQRF-MVETXZCTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using NH2-SWTSAVLQSGFRKWA-COOH
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503.51, ALogP -5.02, HBA 10, HBD 8, PSA 254.32, QED 0.07
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(OC)c([123I])c1
InChIKey: RWGKBVGXDDWKEJ-RGEMYEQESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 11.82 nM (pChEMBL 7.929999828338623)
Descriptors: MW 376.24, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)C(C)S
InChIKey: IMIDYBQMXWFUIG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): Cc1cc(NC2=NC(=O)/C(=C/c3c4ccccc4cc4ccccc34)S2)no1
InChIKey: BEJMCFWWVSSWOF-UNOMPAQXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.45, ALogP 5.37, HBA 5, HBD 1, PSA 67.49, QED 0.37
Compound (SMILES): NC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: OBENYVFONFSGHI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.51, QED 0.48
Compound (SMILES): CC1=c2c(OCc3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)o3)nn(C)c(=O)c2=C(C)C1c1ccccc1
InChIKey: VJWRGYZTJRCXQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 584.7, ALogP 2.32, HBA 10, HBD 0, PSA 106.59, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4ccn(C)c4c3)n2)ccc1N1CCN(C)CC1
InChIKey: FMBMGMFEIOWCQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 561.49, ALogP 5.09, HBA 8, HBD 3, PSA 90.35, QED 0.27
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnn2c(NCC3CC3)cnc12
InChIKey: UXFHOMCAQUWAHI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.44, ALogP 3.87, HBA 6, HBD 2, PSA 84.21, QED 0.53
Compound (SMILES): CC(C)(O)/C=C/c1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: QVCWOOPUYHXRHN-ZZXKWVIFSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.35, ALogP 2.18, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2C(F)(F)F)c1-c1cccc(F)c1
InChIKey: BDSFQAWSOSASBZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.39, ALogP 5.76, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CCC4)c(Cl)cc3c2)CC1
InChIKey: NIRLZTBCUBDTJU-WKILWMFISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 402.93, ALogP 3.55, HBA 5, HBD 2, PSA 78.35, QED 0.82
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(S(C)(=O)=O)c4)cc3)sc2c1
InChIKey: LQBQDLDUQJHNTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.59, ALogP 4.48, HBA 6, HBD 1, PSA 93.2, QED 0.48
Compound (SMILES): C[C@H](CS)C(=O)N1CCS[C@H]1C(=O)O
InChIKey: KVETWRVBONCQHK-VDTYLAMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 235.33, ALogP 0.54, HBA 4, HBD 2, PSA 57.61, QED 0.7
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: CTFQMAWAQIXIGS-RQZCQDPDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.31, ALogP 1.88, HBA 6, HBD 3, PSA 100.38, QED 0.58
Compound (SMILES): O=C(NO)c1cccc(Cn2cncn2)c1
InChIKey: WRXWTHFFXILIPD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 11424 nM (pChEMBL 4.940000057220459)
Descriptors: MW 218.22, ALogP 0.45, HBA 5, HBD 2, PSA 80.04, QED 0.58
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C(=O)O)c4)cc23)CC1
InChIKey: JKHPSMJJEJEUCH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.5, ALogP 5.47, HBA 4, HBD 2, PSA 79.45, QED 0.42
Compound (SMILES): CCOC1=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: RXKRQWBEYJBRJA-SVYLRGBCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.45, ALogP 3.63, HBA 4, HBD 0, PSA 60.44, QED 0.77
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)O)CCc2ccccc2C1
InChIKey: KBGVXEUMARKABQ-XBHRORRWSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 687.8, ALogP 0.97, HBA 8, HBD 7, PSA 219.84, QED 0.14
Compound (SMILES): S=C=Nc1ccc(CCc2ccc(N=C=S)cc2)cc1
InChIKey: KGPFLJVFCCOOEO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.42, ALogP 4.94, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)nc2)c2ccccc12
InChIKey: CMOIGALEDXGANT-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 459.48, ALogP 3.54, HBA 6, HBD 2, PSA 118.48, QED 0.44
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCN1CCC(N2CCCCC2)CC1
InChIKey: PSCQBYDUUSURJI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2228 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.6, ALogP 5.24, HBA 4, HBD 0, PSA 9.72, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
InChIKey: DMYVJNQAJVBXBM-KHPPLWFESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 24950 nM (pChEMBL 4.599999904632568)
Descriptors: MW 749.79, ALogP 8.44, HBA 12, HBD 1, PSA 129.24, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: QMEQQKSEEYBQTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 478.68, ALogP 7.2, HBA 5, HBD 1, PSA 54.7, QED 0.16
Compound (SMILES): OC[C@H]1O[C@H](Oc2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UMGCIIXWEFTPOC-UABZBGRASA-N
Target: Arginase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61176
Assay: Inhibition of mouse ARG1
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.39, ALogP 0.15, HBA 9, HBD 7, PSA 160.07, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cccc(F)c1C(=O)O
InChIKey: UOHCFDAIFRULDM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 471.61, ALogP 7.86, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1ccccc1-c1noc(-c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)n1
InChIKey: MQTZNPXQVVCCIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.5, ALogP 2.47, HBA 10, HBD 1, PSA 117.35, QED 0.46
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: PIFQMAQSAUVRLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.5, ALogP 4.57, HBA 5, HBD 1, PSA 56.67, QED 0.62
Compound (SMILES): CCCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
InChIKey: UKXVHLNXXTWGHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphalisa analysis
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 419.57, ALogP 5.09, HBA 5, HBD 1, PSA 77.19, QED 0.46
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1CC[C@H](CNC(=O)[C@H]2CC[C@H](CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)CC1)C(=O)O)C(=O)O
InChIKey: ZEVATMATUNVQKT-CVUOCSEZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 20.96 nM (pChEMBL 7.679999828338623)
Descriptors: MW 984.11, ALogP -1.34, HBA 14, HBD 11, PSA 365.19, QED 0.04
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCC4CCCCC4)cc3)c2cc1C(N)=O
InChIKey: QUKHDDITRYVZAM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.61, ALogP 4.92, HBA 8, HBD 3, PSA 133.39, QED 0.28
Compound (SMILES): Cc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)s1
InChIKey: WLFZBSPRIAGXCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 279.41, ALogP 5.14, HBA 2, HBD 0, PSA 4.93, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Cl)n1)c1nnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: KIOUOEYWCXEZBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 418.72, ALogP 4.69, HBA 7, HBD 1, PSA 80.66, QED 0.62
Compound (SMILES): Cc1c(C2CC3(CCNC3)C2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: GLVZOUWFFQONAT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 445.64, ALogP 5.72, HBA 5, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1
InChIKey: VYLRUZOQUXMGDS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.63, ALogP 3.99, HBA 7, HBD 2, PSA 93.37, QED 0.39
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: KQERORPUPHLRGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 405.52, ALogP 2.05, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): O=C1C[C@@H](Cc2cnc[nH]2)CO1
InChIKey: URBYRAOLXWIITQ-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M1 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 166.18, ALogP 0.52, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: PQKXSRIGMFYJTR-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.51, ALogP 5.12, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(C(=O)Cc3ccccc3)CC2)nc(N2CCCC2)n1
InChIKey: NREIJSTYJUQRGH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.48, ALogP 2.28, HBA 5, HBD 0, PSA 52.57, QED 0.83
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](NC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: YVYRUIIQLGMTAR-OEUDTILKSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of GluN1/GluN2B NMDA receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 319.49, ALogP 5.06, HBA 1, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): N#Cc1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: JTAZZYBVMDLNEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO cells measured after 2 hrs by chemiluminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.38, ALogP 5.56, HBA 5, HBD 1, PSA 87.9, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC(=O)CSc2nc3sccc3c(=O)n2-c2ccc(C3CC3)c3ccccc23)cc1
InChIKey: NKFXQAAGTXHNSP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 603.79, ALogP 6.37, HBA 8, HBD 1, PSA 98.13, QED 0.17
Compound (SMILES): O=C(O)c1c(-c2ccccc2)n(C(=O)c2ccccc2)c2ccccc12
InChIKey: RBCABMGWAVHWIO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 341.37, ALogP 4.7, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CC1Cc2ccccc2N1C(=O)NCCCCN(C)[C@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: CXVWRWOFYFBNKU-OZBJMMHXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor assessed as inhibition constant
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.56, ALogP 3.13, HBA 4, HBD 2, PSA 73.37, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1cccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)sc2Cl)c1
InChIKey: FKDJWDCUPAPLTK-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) by ADP-Glo luminescent assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.96, ALogP 4.84, HBA 7, HBD 3, PSA 130, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1
InChIKey: TYTLARZOLKJSJU-JTHBVZDNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.54, ALogP 4.3, HBA 4, HBD 4, PSA 110.24, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: ZXXGWBFIRIBKFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 681.93, ALogP 6.3, HBA 8, HBD 2, PSA 142.61, QED 0.18
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(I)c(OC)cc2O)cc1
InChIKey: WZBZEXVUPQKLJA-VMPITWQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.21, ALogP 3.91, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(Br)c(Br)[nH]1
InChIKey: JXKLBUICVOFNOR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using succinylated gelatin as substrate incubated for 80 mins by microplate reader
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.56, ALogP 3.82, HBA 2, HBD 4, PSA 68.95, QED 0.41
Compound (SMILES): O=C(COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)Nc1ccc2ccn(CCCCN3CCC4(CC3)OCc3ccccc34)c2c1
InChIKey: BEAAZSVYFNXNLK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 781.74
Compound (SMILES): O=S(=O)(Nc1ncnc(OCCO)c1-c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: AYBGSDCWWQMMJY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to recombinant human ETA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 439.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.41, QED 0.59
Compound (SMILES): CN(C)C(=O)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: HOHBMPKEFFDCAT-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.72, ALogP 3.81, HBA 5, HBD 6, PSA 145.67, QED 0.16
Compound (SMILES): Cc1ccccc1CN1CC=C(/C=C/c2ccc3cccc(O)c3n2)CC1.Cl
InChIKey: JHFKLCZULFOFBC-LBEJWNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.47, ALogP 5.09, HBA 3, HBD 1, PSA 36.36, QED 0.71
Compound (SMILES): CC[C@@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
InChIKey: ZBKXSRSXIGZPCY-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 477.55, ALogP 5.35, HBA 5, HBD 1, PSA 56.67, QED 0.52
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIKey: MILQZLWYQLCFAQ-FVRGGSDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 608.78, ALogP 7.16, HBA 7, HBD 1, PSA 131.85, QED 0.05
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4cccc(F)c4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: IJWUFTXXZKTWDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.56, ALogP 6.03, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIKey: URUYNFLFXWMQIN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.46, ALogP 3.13, HBA 6, HBD 0, PSA 62.47, QED 0.7
Compound (SMILES): COc1ccc2nc(-c3cn(CCCO)nn3)sc2c1
InChIKey: RGELJIVIYGCVEA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 290.35, ALogP 1.95, HBA 7, HBD 1, PSA 73.06, QED 0.78
Compound (SMILES): COc1ccc2nc(-c3cn(CCOCCO)nn3)sc2c1
InChIKey: BKWYEWKCRPQQLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 320.37, ALogP 1.57, HBA 8, HBD 1, PSA 82.29, QED 0.67
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: BXHUDZPANBVHFU-AHHHCUNGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as binary complex formation by measuring dissociation constant incubated for 15 mins by fluorescence polarization-based displacement assay
Measurement: Kd = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1030.23
Compound (SMILES): O=C1CCNC(=O)O[C@@H]2CC[C@@H](C2)c2cc(n[nH]2)Nc2cccc(n2)CN1
InChIKey: QJMVGJIGBGEMII-WCQYABFASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.41, ALogP 1.93, HBA 6, HBD 4, PSA 121.03, QED 0.56
Compound (SMILES): O=C1c2ccc(-c3cccnc3)cc2CCN1Cc1ccccc1
InChIKey: DJBPJYJQDNTKGB-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 3.95, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CCCCCCCCn1cc(O)c(=O)cc1/C=N/OCC
InChIKey: DXPWSSBDURBMJV-SFQUDFHCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase monophenolase activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.39, ALogP 3.28, HBA 5, HBD 1, PSA 63.82, QED 0.41
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@H]4C[C@@H]3CO4)n2)nc1OC(F)F
InChIKey: AVWDJSXSWJBVBP-NXEZZACHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LSXXWLARMXXMGZ-HRQFBLKKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 = 43.42 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2846.36
Compound (SMILES): CCCCOCc1ncnc2sc3c(c12)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC3
InChIKey: ARFFKBOHNCAJSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 455.58, ALogP 4.74, HBA 7, HBD 2, PSA 95.78, QED 0.5
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccn5)cnc34)ccc2n1
InChIKey: UNUGORATTYWTNE-FJPDQZSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.96, ALogP 2.92, HBA 8, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): CCCCc1ccc(C(=O)N2CCCc3cc(NS(=O)(=O)c4cc(Cl)c(C)cc4OC)ccc32)cc1
InChIKey: VDESPFDDJVHUND-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.09, ALogP 6.39, HBA 4, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccc(Br)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccc(Br)cc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccc(Br)cc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIKey: JUELHMBTKPOQHL-FKGARJMKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1224.68
Compound (SMILES): COc1ccccc1/C=C/C=N/Nc1nnc(SCc2cc(=O)c(O)co2)n1C
InChIKey: AMXUOKAWLAUXMW-WTYNHFEKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as monophenolase activity by microplate reader analysis
Measurement: IC50 = 20510 nM (pChEMBL 4.690000057220459)
Descriptors: MW 413.46, ALogP 2.89, HBA 10, HBD 2, PSA 114.77, QED 0.33
Compound (SMILES): O=C(Nc1cnccc1C(=O)C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: SHEVKZDATWMHOR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 378.31, ALogP 2.82, HBA 5, HBD 2, PSA 101.05, QED 0.78
Compound (SMILES): CCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIKey: MUGVSVBHQUKGOG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.5, ALogP 4.02, HBA 3, HBD 3, PSA 91.06, QED 0.69
Compound (SMILES): Cc1ccc2cc(-c3ccc(C(=O)N4CCC(O)(Cn5cnn6cccc6c5=O)CC4)cc3)ccc2n1
InChIKey: RXKLGSVJJGAJHH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 3.69, HBA 7, HBD 1, PSA 92.73, QED 0.41
Compound (SMILES): C=C/C(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)=c1/c2c(c(=O)oc1=C)CCC2
InChIKey: FCSFQXYKHFZUTC-YOEHMKRZSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) demethylase activity using H3 as substrate by Chemiluminescent assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.39, ALogP -1.44, HBA 6, HBD 3, PSA 134.94, QED 0.49
Compound (SMILES): CC(NC(=O)C1CCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: LSKCLOVTKNMGQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 403.46, ALogP 2.67, HBA 7, HBD 2, PSA 127.12, QED 0.54
Compound (SMILES): O=C(O)CNC(=O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1
InChIKey: ZWZHWTGHALHPPC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) incubated for 180 mins by TR-FRET assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 616.59, ALogP 4.67, HBA 9, HBD 2, PSA 136.25, QED 0.33
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(C(C)(C)C)c3)c2C)c1
InChIKey: PCYGLTBEVVCTSX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.48, ALogP 4.14, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): Cc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)CC3)cc2)n1
InChIKey: IFIDOIYHWPYBJS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.64, ALogP 5.43, HBA 8, HBD 1, PSA 95.8, QED 0.29
Compound (SMILES): O=C(O)CNC(=O)c1ccc(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(F)c3)SC2=S)cc1
InChIKey: WOGJUUCCIUIEPW-UCQKPKSFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 558.62, ALogP 4.9, HBA 7, HBD 2, PSA 104.53, QED 0.25
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCNCC2)O3)cc1
InChIKey: BMWPSPPSFMJJGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 2579 nM (pChEMBL 5.590000152587891)
Descriptors: MW 472.65, ALogP 4.28, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): [N-]=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=[N-])cc2)cc1
InChIKey: HWEONUWVYWIJPF-OWOJBTEDSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.28, ALogP 5.74, HBA 2, HBD 0, PSA 97.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIKey: ZFQLMWVVONGLRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 462.36, ALogP 4.7, HBA 5, HBD 2, PSA 95.99, QED 0.59