lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=S)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: VXVVYBFJBHSBRI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 342.51, ALogP 3.93, HBA 2, HBD 2, PSA 33.29, QED 0.81
Compound (SMILES): CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)o1
InChIKey: VKKJMPZSQBNIOL-APWZRJJASA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE1A expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.42, ALogP 3.62, HBA 3, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)cc1
InChIKey: PUYHDJNAEYRJIC-WPWMEQJKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 822.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 481.55, ALogP 2.56, HBA 6, HBD 2, PSA 108.1, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(F)cc32)cc1
InChIKey: UNKUCJZTLRGTLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3289.5 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.34, ALogP 0.56, HBA 5, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)OCCN(C)C)cc3c2=O)cc1
InChIKey: FIOCFZWNVLEJQA-YRNVUSSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 420.47, ALogP 3.47, HBA 6, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CC(n1c(C)nc3ccc(-c4cc(N)nc(N)c4)nc31)C2
InChIKey: UDGAFXWTODQSMC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of full-length human N-terminal GST-fused CLK1 (129 to 484 residues) expressed in baculovirus expression system using MBP as substrate after 100 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.46, ALogP 3.31, HBA 7, HBD 2, PSA 104.87, QED 0.56
Compound (SMILES): CCc1ccc(Sc2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: KJZNGRDEBPIKOX-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.31, ALogP 1.49, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CNc1ncc(C(=O)NC(C)(C)Cc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: TXBGQFGPPFSMAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.45, ALogP 3.18, HBA 7, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): CCc1ccc([C@@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: RMTFRGFLVHAYCI-BHWOMJMDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-FRET competitive binding assay
Measurement: IC50 = 50140 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.45, ALogP 2.65, HBA 6, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)cc2)n1
InChIKey: DHPPBCAZAYICNH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 337.45, ALogP 4.62, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cc(C)cs3)cc2c1C(N)=O
InChIKey: OBVWAZKFFALEAF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.61, ALogP 4.05, HBA 6, HBD 4, PSA 130.39, QED 0.44
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc(OC)cc2)C(C)C(C)(C)C3)n1
InChIKey: UIEFPHQJJNNOHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.49, ALogP 5.33, HBA 4, HBD 0, PSA 39.94, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)c1
InChIKey: VXXMQJQWWRTMBS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 381.84, ALogP 6.23, HBA 4, HBD 2, PSA 64.08, QED 0.44
Compound (SMILES): Cc1cc(C)cc(-c2nn3c(=O)c(F)c(C)nc3s2)c1
InChIKey: FKVUUBCMBTVQQJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS-7 cells using p-Nph-5'-TMP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by malachite green reagent based spectrophotometric method
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 289.34, ALogP 2.88, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): COC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: LLNDFPNAHYUNPF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.37, ALogP 4.05, HBA 3, HBD 4, PSA 90.14, QED 0.36
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: ATLREHSWOSWZCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 274.41, ALogP 2.77, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3ccccc3)ccc21
InChIKey: KNBLXNQBQPYGTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.36, ALogP 3.49, HBA 4, HBD 1, PSA 64.99, QED 0.75
Compound (SMILES): C1=CCc2c(nc3ccccc3c2NCCCCCCCCNc2ccnc3ccccc23)C1
InChIKey: VSNLGKUCWRZAHP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate measured after 8 mins in presence of AChE inhibitor BW284c51 by Ellman's method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.63, ALogP 7.3, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: WISHLJZJMNBRMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.58, ALogP 6.14, HBA 6, HBD 1, PSA 66.3, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1
InChIKey: HNNBMEFISCTKFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 7290.5 nM (pChEMBL 5.139999866485596)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: MGWLOBUZYSQBTI-IGQBSVTCSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 727.59, ALogP 6.08, HBA 9, HBD 0, PSA 95.36, QED 0.19
Compound (SMILES): Cc1ccn2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: YWDUVEGHYLFTFM-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 273.38, ALogP 2.32, HBA 5, HBD 1, PSA 45.46, QED 0.93
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN5CCOCC5)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: OADPKEBCNTYBHU-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 584.72, ALogP 3.18, HBA 9, HBD 1, PSA 105.72, QED 0.34
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)[C@H]1c1ccccc1
InChIKey: ZGFBUKOYPQJPPA-BIYDSLDMSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 6.53, HBA 4, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): O=c1cc(Cc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O
InChIKey: IMXOPTLGVXGXSL-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.75, ALogP 2.69, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1
InChIKey: XEBUJQRPSLQFLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.59, ALogP 2.8, HBA 6, HBD 2, PSA 85.35, QED 0.5
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(c4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: VFMVBGKNWIWEDT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 504.51, ALogP 6.3, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): CN(C)CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: BYGYVIRVTRVGTO-SAPNQHFASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 20340 nM (pChEMBL 4.690000057220459)
Descriptors: MW 337.42, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: QTDHTTNBIMOVCI-BRNYJPRKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 437.61, ALogP 3.83, HBA 5, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2
InChIKey: BFYPDGJPZRDWSM-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 cortex membranes incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.45, ALogP 4.25, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): CC1(C)C2C(=O)N(CCCCN3CCN(c4cccc5sccc45)CC3)C(=O)C21
InChIKey: ODOYBDHNDVPBSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.57, ALogP 3.44, HBA 5, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
InChIKey: URIRVYFWHKYUDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.47, ALogP 2.3, HBA 8, HBD 1, PSA 85.81, QED 0.59
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2([S@+](C)[O-])CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: DECPCPPVVJLPSN-QYSRSOONSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.5, ALogP 2.61, HBA 6, HBD 1, PSA 89.99, QED 0.68
Compound (SMILES): Clc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: MWBHFQQDMCLDJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.8, ALogP 3.02, HBA 6, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JZWCCKDQPGYWPH-KJORSWDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1337.6
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: MLJRZPLHOBYNMG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.37, ALogP 4.28, HBA 7, HBD 2, PSA 80.55, QED 0.66
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3Cc4ccc(Br)cc4C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: VVBVABDTGIHRLF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 555.35, ALogP 5.89, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)c1
InChIKey: NXOLRSKOGVZGJE-RUZDIDTESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.53, ALogP 4.27, HBA 5, HBD 1, PSA 85.67, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)CCCCC(=O)NO)c3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: YUMGCHOQKVJWCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 462.51, ALogP 3.85, HBA 7, HBD 5, PSA 145.34, QED 0.17
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3F)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: YAXKZYIBIZYKIR-ACRUOGEOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 558.72, ALogP 4.25, HBA 8, HBD 2, PSA 103.59, QED 0.43
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NC3CC4CC4C3)nc(NC3CC4CC4C3)n2)n1
InChIKey: DLSICRMIGDILCI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 416.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.75
Compound (SMILES): COCCc1c[nH]c2ncnc(-c3ccc4c(c3)N(C#N)CC(F)(F)O4)c12
InChIKey: GSUPTQSWBIANCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.35, ALogP 3.09, HBA 6, HBD 1, PSA 87.06, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WRDSMTOVBJAFPI-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) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 444.42, ALogP 2.84, HBA 7, HBD 1, PSA 102.66, QED 0.51
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3Cc4cccc(Cl)c4C3)cn2)c1
InChIKey: BXYJBQPBSKKOAB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 368.82, ALogP 3.31, HBA 5, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OCc1ccccc1
InChIKey: JSBYFDWOMCLRCL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.52, ALogP 3.04, HBA 7, HBD 0, PSA 53.96, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccn1
InChIKey: YKUGUWMZBHIDFR-LJQANCHMSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of 10mer-Thr-FAM peptide by TR-FRET assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 358.45, ALogP 3.62, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccccc2C1=O
InChIKey: PWRVRDCBFYLYFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR expressed in Sf9 cells in presence of 1 mM ATP by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.42, ALogP 3.48, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1
InChIKey: HDZWHJYZJWLTAG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at LXRbeta (unknown origin) expressed in HEK293 cells 24 hrs by Dual-Glo luciferase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 595.74, ALogP 5.84, HBA 7, HBD 0, PSA 110.96, QED 0.21
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)c(N)nn1C
InChIKey: WZQCPPZQRDAMCN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.14, ALogP 3.28, HBA 3, HBD 1, PSA 43.84, QED 0.85
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C4COC4)CC3)n2c1)S(C)(=O)=O
InChIKey: XSCPJVXYLPGKIN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 552.48, ALogP 2.99, HBA 7, HBD 0, PSA 87.46, QED 0.47
Compound (SMILES): CCOC(=O)c1c(-c2cc(Br)ccc2F)oc2ccc(O)cc12
InChIKey: MUCNQGMBOQAUOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.18, ALogP 4.88, HBA 4, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(Cl)c2)c1
InChIKey: BUWBKFLUJJAMOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 347.73, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CC(F)(F)C4)nc(-n4ccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: AXOBKQXZCMGZHB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.4, ALogP 3.98, HBA 9, HBD 2, PSA 117.23, QED 0.51
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)C(C)C(C)(C)C3)n1
InChIKey: PCMSASXVEFDJKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.87, ALogP 5.11, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: XFIZVBIFOVFBPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.47
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)CN[C@@H]1CCc1ccccc1
InChIKey: MWCZFBYXOWRUMC-DGAVXFQQSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of beta-glucosidase derived from human peripheral blood mononuclear cell lysate using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP -0.08, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCOCC3)cn2)c1
InChIKey: KGVYZQBMOYMEEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.33, ALogP 0.98, HBA 6, HBD 1, PSA 80.48, QED 0.89
Compound (SMILES): CC(C)c1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: KKXAYGUGRSLFHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 319.77, ALogP 5.07, HBA 4, HBD 2, PSA 64.08, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)c1sccc1-c1cccc(Cl)c1
InChIKey: DSIYRAHIZDXKRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by scintillation proximity assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.82, ALogP 5.31, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC1(C)CCOc2ccc(CN3CCC4(CC3)CC(=O)N(c3ccc(C(=O)O)cc3)C4)cc21
InChIKey: SZCOLCZUMNMCCA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.56, ALogP 4.46, HBA 4, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): CC(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cc1F
InChIKey: ZAFOQCLNYNBOQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.29, ALogP 2.88, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): COc1ccc([C@@H]2C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/2C)c(OC)c1
InChIKey: GSJHOKJUKNLENH-HSPDBSDPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1020.31
Compound (SMILES): O=C(CCC(CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: PIGOQJKXERKEJZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa-S3 cell lysates preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 40 mins by fluorimetric method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3c(Cl)cccc32)n1
InChIKey: RKKBKCKTYDSQJK-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.96, ALogP 2.31, HBA 9, HBD 1, PSA 116.23, QED 0.63
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4cccc(C(F)(F)F)c4)c(N)oc23)ccn1
InChIKey: IEVDMHNAVGMPHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 427.39, ALogP 4.59, HBA 6, HBD 3, PSA 106.07, QED 0.44
Compound (SMILES): CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: IEINEEDDPFHUAU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1118.43
Compound (SMILES): O=C(CCN1CCN(c2ccccn2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: RMLWGVUABSFINB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 1660.8 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.51, ALogP 2.7, HBA 5, HBD 0, PSA 56.75, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCCC(=O)O)cc1
InChIKey: VZJUMZQNXNOYJG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human Gal4-fused RXRalpha expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.51, ALogP 4.87, HBA 6, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIKey: DVRSLUOCBYPMQA-FMIVXFBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 494.7, ALogP 6.56, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)oc2cc(F)ccc12
InChIKey: RXBKGGVFTVIBRI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 823.87, ALogP 8.67, HBA 12, HBD 0, PSA 137.28, QED 0.07
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: GNWGDGSFMVVFQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.56, ALogP 5.22, HBA 5, HBD 1, PSA 93.14, QED 0.37
Compound (SMILES): COc1cc2oc(C(=O)OCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: CZMZUNUZUGWCRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 451.52, ALogP 4.27, HBA 7, HBD 0, PSA 78.21, QED 0.47
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCc3ccc(F)cc3)nc2cc1OCCCN1CCCC1
InChIKey: IYVSUNBKKTXLIW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 562.73, ALogP 5.32, HBA 8, HBD 1, PSA 65.99, QED 0.32
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: VOKVYPPCPBVECT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 21140 nM (pChEMBL 4.670000076293945)
Descriptors: MW 455.56, ALogP 2.94, HBA 8, HBD 1, PSA 100.15, QED 0.56
Compound (SMILES): COc1cc2c(=O)n(CC3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: RSFALMGMTQBFJZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 39.43 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.47, ALogP 4.63, HBA 5, HBD 1, PSA 69.14, QED 0.52
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: KUMWYPJTLKYDII-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.4, ALogP 0.55, HBA 6, HBD 1, PSA 90.17, QED 0.88
Compound (SMILES): CC(C)CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: QDIVMKBNGSVEFX-ZZEHVWSGSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.36, ALogP -1.65, HBA 7, HBD 6, PSA 156.55, QED 0.3
Compound (SMILES): O=C(O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1
InChIKey: ZJKXVAVMNZYDNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.82, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: ZRXIUWDFOIRCIZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): COCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: VLLCQYVSOVCPKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 375.79, ALogP 3.75, HBA 5, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(C4(N5CCN(C)CC5)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RGJASBGADDXMBE-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 502.71, ALogP 5.02, HBA 7, HBD 2, PSA 69.45, QED 0.42
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCCCOc2cccc(Cl)c2)cc1)C(=O)O
InChIKey: VELGAFISWIHNGG-KBMKNGFXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 334.8, ALogP 4.21, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccc3occc3c2)(c2ccc3occc3c2)c2ccc3occc3c2)C1
InChIKey: DJOIKDGGFYJREB-XNJYKOPJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 531.61, ALogP 7.61, HBA 5, HBD 1, PSA 79.96, QED 0.17
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(I)n1
InChIKey: VQPGECQXZIIRQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 433.61, ALogP 4.56, HBA 5, HBD 2, PSA 73.31, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCN1CCCCCC1
InChIKey: XYRCQIQOAKOLDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 358.49, ALogP 3.08, HBA 6, HBD 1, PSA 75.94, QED 0.89
Compound (SMILES): Cl.NCC(Nc1nccc(-c2n[nH]c3nc(NCCN4CCOCC4)ncc23)n1)c1ccccc1
InChIKey: RKPDJCDQIFIYFH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full-length GST-tagged DYRK1A expressed in baculovirus expression system using RRRFRPASPLRGPPK as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 460.55, ALogP 1.67, HBA 10, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-c3cncc(C(F)(F)F)n3)n2)ccn1
InChIKey: FUVOVGXLXPPLTC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 456.35, ALogP 4.33, HBA 8, HBD 2, PSA 101.4, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)cc3C)ncc2Cl)c1
InChIKey: MOPWHBKTTNRZEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 550.11, ALogP 5.46, HBA 8, HBD 3, PSA 94.65, QED 0.2
Compound (SMILES): Cl.O=C(Nc1ccc(CCN2CCOCC2)cc1C1=CCCCC1)c1ncc(Cl)[nH]1
InChIKey: DLBRSLLOXFSVQU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 320.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 414.94, ALogP 4.15, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): O=C(O)/C=C/c1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: DLWNTPFPPXXHTP-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 335.32, ALogP 3.14, HBA 4, HBD 2, PSA 96.61, QED 0.71
Compound (SMILES): Nc1oc2c(N(c3ccccc3)c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: UHJNEMZHKNZGTB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 444.9, ALogP 7.42, HBA 5, HBD 2, PSA 67.32, QED 0.3
Compound (SMILES): Cn1c(N)c(C#N)c2cc(OCc3ccccc3)ccc21
InChIKey: DNTRPHSROSAPKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of full-length DOT1L (unknown origin) using HeLa oligonucleosome as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins in presence of SAM by MTaseGlo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 3.21, HBA 4, HBD 1, PSA 63.97, QED 0.8