lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC2CCN(c3nc(CO)nc(Cl)c3C)CC2)cn1
InChIKey: KLOQNFVHWURQQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.83, ALogP 2.38, HBA 7, HBD 1, PSA 80.6, QED 0.82
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccncc4)cc(Cl)cc32)cc(C)c1F
InChIKey: ZFRXFUHGXKKIHY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.96, ALogP 4.97, HBA 5, HBD 1, PSA 45.98, QED 0.48
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc(Cl)cc1
InChIKey: DQSIHQXTKFJEGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.88, ALogP 6.16, HBA 2, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MSRUJRYKGIBVTG-GJOOVXBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 902.03, ALogP 0.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc(O)c(OC)c3)C[C@H]1[C@H]2C(=O)OC
InChIKey: SPGGMUWGQXRFQX-YTKCTSSESA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in HEK293FlpIN cells assessed as reduction in calcein-AM efflux incubated for 30 mins by flow cytometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.62, ALogP 4.4, HBA 7, HBD 2, PSA 99.51, QED 0.31
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccccc4Cl)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccccc4Cl)cc23)cc1
InChIKey: CUXBQNQREDULAJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 791.79, ALogP 8.71, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): O=Cc1ccc(OCCCCCCCCCCCCC[n+]2cccc3ccccc32)cc1O
InChIKey: RKVNHGLBBQYJOL-UHFFFAOYSA-O
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 448.63, ALogP 7.02, HBA 3, HBD 1, PSA 50.41, QED 0.15
Compound (SMILES): COc1cc2c(NCC3C4CCC3CN(C)C4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: UOHZNWFNUIYUCY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.7, ALogP 5.68, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): CCN1CCc2nc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)ccc2C1
InChIKey: JYIASQGROAISCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 462.55, ALogP 5.78, HBA 6, HBD 1, PSA 58.87, QED 0.41
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)ccc1O
InChIKey: AEGVBHAVNJPGMI-VULFUBBASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of NIMP-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for 1 to 10 mins by spectrophotometry based Ellman's assay
Measurement: Kd = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 424.93, ALogP 5.11, HBA 6, HBD 3, PSA 90.63, QED 0.21
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(-n3cc(CO[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]4O)nn3)cc2)nc(OC)n1
InChIKey: PHOBCMQYTHOLNE-VHQPJYBDSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to recombinant human galectin-3 expressed in Escherichia coli BL21 after 3 hrs
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 568.57, ALogP -1.15, HBA 15, HBD 4, PSA 209.5, QED 0.22
Compound (SMILES): C=Cc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: SJYPETBHKFXKTJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 477.49, ALogP 6.05, HBA 4, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: NEACZKMYFFINAR-YFHOEESVSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.81, ALogP 3.02, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N#CC1(Cc2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: CAGSBCWJZUNSRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 525.63, ALogP 4.42, HBA 5, HBD 0, PSA 80.54, QED 0.49
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc(OC(F)F)c1
InChIKey: UTDAIHNUEAADLJ-FYBSXPHGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.5, ALogP 5.99, HBA 8, HBD 1, PSA 86.17, QED 0.2
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: LJKPCPFZGRKCSR-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.49, ALogP 1.72, HBA 10, HBD 2, PSA 115.02, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N2CCC[C@@H]2C(=O)O)CC1
InChIKey: DORRCVAXQFZOLU-TYBLODHISA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.6, ALogP 5.51, HBA 7, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(Cl)c(CO)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: KGNNVYXCRJJIPG-QFIPXVFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.45, ALogP 4.38, HBA 5, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2/SC(=S)NC2=O)cc1
InChIKey: UMQRKAGOASZINY-WOJGMQOQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 441.97, ALogP 5.08, HBA 6, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): COc1c(F)cc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)cc1F
InChIKey: QVLLKIOUTFTWMC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 400.43, ALogP 3.47, HBA 5, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S
InChIKey: KXVHHUCLRNIFPQ-VBKFSLOCSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.47, ALogP 4.15, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): Cc1onc(CNC(=O)c2c3c(c(Cl)n2C)CC(C)(C)CC3)c1Cn1cccn1
InChIKey: GSMBBFLAEIUAQY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 415.93, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1C[C@@H]2CC[C@@H](C2)C1)N1CCN(C(=O)C2CC2)CC1
InChIKey: FXZAPJHAPIHXCY-CALCHBBNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 436.53, ALogP 3.3, HBA 4, HBD 0, PSA 56.75, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(C)cc1C(F)(F)C(=O)NNc1ccccn1
InChIKey: IVTHQJHNJYIVJL-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli assessed as reduction in urea production using L-arginine as substrate by Berthelot colorimetric method relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.33, ALogP 2.58, HBA 4, HBD 3, PSA 83.12, QED 0.73
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(N2CCN(C)CC2)cc1
InChIKey: KCFDNXXRUXUKRG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.67, ALogP 4.12, HBA 7, HBD 2, PSA 66.82, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1Cl)N1CCC(c2ccccn2)C1
InChIKey: MUHWGUJZZRQHPQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 300.79, ALogP 3.29, HBA 2, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: CZSBJNYZZFMGGZ-YPKPFQOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2883.7 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.44, ALogP 1.46, HBA 8, HBD 3, PSA 173.86, QED 0.36
Compound (SMILES): COc1ccc(CN(CCC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: HIHIIHQJMMXXOW-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.39, ALogP 2.29, HBA 5, HBD 3, PSA 99.1, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccc3ncc(S(N)(=O)=O)n3n2)cc1C(F)(F)F
InChIKey: ZKGAMXUTPYNZTQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.31, ALogP 1.04, HBA 7, HBD 2, PSA 129.26, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIKey: DITADRLTSRJSDB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.36, ALogP 3.91, HBA 7, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1
InChIKey: OBSIBNUUUPFPFL-BHVANESWSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 665.77, ALogP 6.03, HBA 7, HBD 2, PSA 107.11, QED 0.21
Compound (SMILES): COC(=O)c1ccccc1OCc1oc(-c2ccccc2OC)nc1C
InChIKey: PJVJIKFRSSTPHA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): O=C(NCC(Cc1ccccc1)N1CCC(C(F)(F)F)CC1)C1(c2ccc(F)cc2)CCCC1
InChIKey: JCWLFTBWOABNHA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 476.56, ALogP 5.64, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(N(C)C)cc5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: XKJYWMBFWYWBFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 660.82, ALogP 6.19, HBA 10, HBD 1, PSA 106.16, QED 0.13
Compound (SMILES): COCCOc1c(F)cc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIKey: CJVOWLOXUUZQRH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 569.57, ALogP 1.75, HBA 13, HBD 1, PSA 134.11, QED 0.26
Compound (SMILES): CCCCN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: DPWVWCNYLHIEJF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.44, ALogP 3.71, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): N#Cc1ccn(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(F)c1F
InChIKey: PWVDJIIRDIZEBP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.81, ALogP 4.88, HBA 4, HBD 1, PSA 75.25, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4F)n3)cc2)c1C
InChIKey: SWSRKLYGLXMTAH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.46, ALogP 4.57, HBA 7, HBD 2, PSA 110.01, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1cccc(Cl)c1
InChIKey: HDZFYDRLFBXHHI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 49250 nM (pChEMBL 4.309999942779541)
Descriptors: MW 287.7, ALogP 3.13, HBA 4, HBD 0, PSA 52.21, QED 0.7
Compound (SMILES): CCC1CN(Cc2cccc(C)c2)c2ccccc2N1C(C)=O
InChIKey: DALROWJVIGRFRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.43, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cncc(N4CCCC4)n2)C(=O)C3(C)C)cn1
InChIKey: BZFAIJMAGVZQDA-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 252.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.49, ALogP 3.8, HBA 6, HBD 0, PSA 75.11, QED 0.67
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(F)c1
InChIKey: CXVKTQZYCHOJIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 29260 nM (pChEMBL 4.53000020980835)
Descriptors: MW 365.4, ALogP 3.84, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): COc1cccc(Cl)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: WCQPPPLDPGLXOK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.95, ALogP 4.95, HBA 8, HBD 2, PSA 119.24, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(C(F)F)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: WLLHLVHRBAXWRA-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 566.52, ALogP 6.25, HBA 4, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): CCN1Cc2cc(-c3c(C)nc4c(OCc5ccccc5C)cccn34)ccc2C1=O.Cl
InChIKey: HKZCGDDUCGERNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.51, ALogP 5.17, HBA 4, HBD 0, PSA 46.84, QED 0.45
Compound (SMILES): C[C@H]1Nc2c(cccc2C(=O)NCCCN2CCCc3ccccc32)NC1=O
InChIKey: XBNNWBHEMSYHTJ-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP bromodomain (unknown origin) using H3K56Ac peptide as substrate by Alphascreen assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.48, ALogP 3.01, HBA 4, HBD 3, PSA 73.47, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CCN(C)C)c3)nc3[nH]ccc23)c1F
InChIKey: PJVGKXRBBOKNAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.48, ALogP 3.52, HBA 8, HBD 3, PSA 112.99, QED 0.33
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-SWLSCSKDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): CCn1c2ccccc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: KZKZVXAMNPTZPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.53, ALogP 4.54, HBA 4, HBD 1, PSA 68.17, QED 0.5
Compound (SMILES): O=C(O)CCCCc1cc2cc(C(=O)Nc3cc(Cc4ccc(F)cc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: HWAQJTNQFZBVBM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.55, ALogP 5.9, HBA 6, HBD 2, PSA 114.43, QED 0.21
Compound (SMILES): CCOP(=O)(CCCOc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(=O)NC)n2)cc1)N1CCOCC1
InChIKey: ILCHHCHQJWIWRL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assessed as reduction in autophosphorylation after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 599.59, ALogP 4.56, HBA 11, HBD 3, PSA 170.08, QED 0.1
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2nc(Cc3ccc(F)c(F)c3)cs2)cc1
InChIKey: BDLLJIUSXUTTMJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.47, ALogP 5.32, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: RIZAKNLPEQHQEV-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.35, ALogP 2.59, HBA 7, HBD 2, PSA 111.72, QED 0.76
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)cc(F)c12
InChIKey: BRRVCURODGLQPJ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 330.11, ALogP 2.78, HBA 2, HBD 3, PSA 90.39, QED 0.8
Compound (SMILES): c1ccc(-c2ccc(CN3CCc4ccccc4CC3)cc2)cc1
InChIKey: BNAOFVKRGMFVPL-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 cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.44, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
InChIKey: AKDDPMDJFJJCDW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): CCCCCCCCOc1cc(Cl)cc2[nH]c(C(=O)O)c(CCC(=O)O)c12
InChIKey: XENMALHWYBOGOZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.88, ALogP 5.28, HBA 3, HBD 3, PSA 99.62, QED 0.42
Compound (SMILES): COc1cc(OC)cc(C2c3c(nc4c(c3N)CCCC4)-n3c(=O)c4ccccc4c(=O)n32)c1
InChIKey: IVSXLKSALNOPES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 456.5, ALogP 2.98, HBA 8, HBD 1, PSA 101.37, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIKey: FRTHQVBBVQGYMV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 327.36, ALogP 3.11, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1
InChIKey: DVYYXLNVAXSASA-BEVCVMOBSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.61, ALogP 6.01, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1cc(C(F)(F)c2cncnc2)cc2cccnc12
InChIKey: IXWLOLGTJWPDEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 423.45, ALogP 4.75, HBA 6, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(O)c(CCN(C)C)c1
InChIKey: WYAXXBALGWXICA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 273.38, ALogP 2.51, HBA 4, HBD 1, PSA 41.29, QED 0.93
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(F)c(F)c(F)c2)OC1=O
InChIKey: YASPXAGKLJXETI-XOVNIXPASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 38220 nM (pChEMBL 4.420000076293945)
Descriptors: MW 364.41, ALogP 6.1, HBA 2, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N)n1
InChIKey: FKONWDUEJYSGTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.94, ALogP 4.01, HBA 8, HBD 2, PSA 88.77, QED 0.56
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cccc(Cl)c32)n1
InChIKey: UKZWLXOCYQTULH-JHOBJCJYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 609.01, ALogP 4.42, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5ccc(CN6CCC(N(C)C)C6)c(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: IFRQDJZBFXKVOQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 785.88, ALogP 5.58, HBA 10, HBD 2, PSA 133.38, QED 0.22
Compound (SMILES): C=CC(=O)N[C@@H](C)C(=O)NC1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: LAOSKXZBLPKENX-PBVYKCSPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.56, ALogP 3.68, HBA 7, HBD 3, PSA 124.16, QED 0.34
Compound (SMILES): CC(C)N1CCN(N(Cc2ccncn2)C2CCCc3cccnc32)CC1
InChIKey: OXYOGGMFEOPAMV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.51, ALogP 2.69, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: ZWVGXDSXGJSYMX-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.46, ALogP 3.58, HBA 7, HBD 0, PSA 61.94, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIKey: NBEWVASINGXFAS-SMDDNHRTSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 354.41, ALogP 1.32, HBA 7, HBD 3, PSA 118.95, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(Cn2c(N3CCC[C@@H](N)C3)cc(=O)n3nccc23)cc1
InChIKey: CDMYRMARDPGQSZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 395.46, ALogP 1.65, HBA 8, HBD 1, PSA 94.86, QED 0.66
Compound (SMILES): O=c1ccc2cccc(Br)c2[nH]1
InChIKey: HGJBIJWBYATVQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.06, ALogP 2.29, HBA 1, HBD 1, PSA 32.86, QED 0.73
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIKey: YXQZLHBOPDORTK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP 2.65, HBA 7, HBD 3, PSA 130.51, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: CESMOMPXHHFYKN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.43, ALogP 4.47, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1ccc(-c2c3c4cc(OCCCN5CCOCC5)c(OCCCN5CCOCC5)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: CWSLUOBRERKGJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 739.82, ALogP 5.65, HBA 13, HBD 2, PSA 136.94, QED 0.11
Compound (SMILES): COc1cc2c(NC3CCCC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: HPYMXQNKDXRLNZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.6, ALogP 6.03, HBA 6, HBD 1, PSA 59.76, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2Cc2cc[nH]n2)cc2c1OCC2)C(=O)O
InChIKey: FENIPBBUIYDAOO-QHCPKHFHSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 637.74, ALogP 2.91, HBA 8, HBD 7, PSA 212.38, QED 0.07
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@@H]1CNC(=O)CO1
InChIKey: JTUOGOXWKQAKOR-NRFANRHFSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 597.67, ALogP 4.52, HBA 9, HBD 2, PSA 108.1, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccc(Cc3ccccc3)cc2)c1
InChIKey: FCLMVHORVWWJGF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant human APE1 using a 5'-FAM/3'-Dabsyl labelled double-stranded DNA as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 497.54, ALogP 4.8, HBA 6, HBD 0, PSA 121.04, QED 0.18
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(/C=C/C(=O)NO)cc4)n3)cc2nn1C
InChIKey: UEXVHDJCCOHWFE-IZZDOVSWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.48, ALogP 3.7, HBA 8, HBD 3, PSA 108.2, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: NANDDLAEPXKMHJ-GXDHUFHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.47, ALogP 4.38, HBA 4, HBD 3, PSA 72.8, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)ccc12.[Br-]
InChIKey: XVMDYZJNSFEERP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 403.41, ALogP 3.92, HBA 5, HBD 0, PSA 86.46, QED 0.21
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NC3CC4CCC3(C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: XVNQDGHURDLOQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.66, ALogP 5.92, HBA 4, HBD 1, PSA 71.95, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: ROJMUWXKQNXYPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.54, ALogP 5.2, HBA 3, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(c1ccc2c(c1)OCO2)N1CCN(C(c2ccc3c(c2)OCO3)C2C(=O)N(c3ccccc3)N=C2C)CC1
InChIKey: OXAKNASLJWVYKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 698.78, ALogP 5.62, HBA 10, HBD 0, PSA 108.74, QED 0.23
Compound (SMILES): Fc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1F
InChIKey: SSJLHMNCHRAXAI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 498.44, ALogP 3.7, HBA 8, HBD 2, PSA 96.78, QED 0.36
Compound (SMILES): O=C(NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)c1nc(CP(=O)(O)O)cs1
InChIKey: CGULBITYYWFJIG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 494.29, ALogP 3.27, HBA 6, HBD 3, PSA 129.06, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2c2ccccn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ABSSNMXMEXMXCJ-ODVQMYLQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 856.04, ALogP 0.09, HBA 12, HBD 8, PSA 285.11, QED 0.14
Compound (SMILES): CCCCCCOc1ccc(C(=O)N2CCOC2=O)cc1
InChIKey: LRTLNSISIOXHSS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.35, ALogP 3.24, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)ccc1C(=O)Nc1cn(C(C)C)c(=O)n(C2(C(=O)N[C@H]3CC(=O)OC(O)C3)CC2)c1=O
InChIKey: WGEIGKXOSPUMRB-RXVAYIKUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 625.68, ALogP 3.68, HBA 10, HBD 4, PSA 160.76, QED 0.22
Compound (SMILES): O=C1N(CCCCC2CCc3cc(-c4ccc(Cl)cc4)ccc3O2)CCN1c1ccncc1
InChIKey: LAAITSHXZRODOL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 461.99, ALogP 6.21, HBA 3, HBD 0, PSA 45.67, QED 0.39
Compound (SMILES): [2H]C1([2H])CCc2c1cc1c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC1([2H])[2H]
InChIKey: HUUSXLKCTQDPGL-NZLXMSDQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production incubated for 30 mins followed by nigericin sodium salt stimulation for 2 hrs post LPS challenge for 3 hrs by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): O=C1Cc2cc(-c3c(Cl)cccc3OC(F)(F)F)cc(F)c2N1
InChIKey: UIHAKIQDNUUYNT-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 345.68, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(-c4ccc(Cl)cc4)c3)C2)CC1
InChIKey: HRRBRYLKUQZEFW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 466.99, ALogP 4.03, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cnoc3)ccc2N1C(C)=O
InChIKey: VITYUZTXONZPJY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.45, ALogP 4.49, HBA 4, HBD 0, PSA 49.58, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(-c4ncn[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: DJIBSGDKVGJXHD-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.47, ALogP 4.13, HBA 5, HBD 1, PSA 92.09, QED 0.53
Compound (SMILES): Cl.NCCc1ccc(OCc2ccccc2Cl)cc1
InChIKey: VBLQHSMLXQBVGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.75, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): COc1cc(F)c(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)c(F)c1
InChIKey: ZFEUWTMEXIDLMB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.49, ALogP 4.58, HBA 8, HBD 2, PSA 119.24, QED 0.39