lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIKey: NSRSVDVZPFIILV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 437.52, ALogP 2.36, HBA 5, HBD 3, PSA 94.46, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIKey: ITBOQKWIUSIIGU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.84, ALogP 5.47, HBA 3, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): F[C@@H]1CCNC[C@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: TZAZCOVOUHIOIH-UKRRQHHQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.81, ALogP 3.39, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cc(Cl)cc(Cl)c3)cnc2O1
InChIKey: YCLQLENVPQZHPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 328.18, ALogP 3.75, HBA 4, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIKey: GPXQDPCQYYBAFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 4508.4 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.88, ALogP 3, HBA 5, HBD 1, PSA 89.93, QED 0.71
Compound (SMILES): O=C(CN1CCCc2cnccc21)N1CCCCC1
InChIKey: WALMOAGMQMTZRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 259.35, ALogP 1.85, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(N3CCOCC3)cccc12
InChIKey: HCUFWHAWTMXMCR-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.93, ALogP 3.28, HBA 6, HBD 3, PSA 78.1, QED 0.61
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FYIZJTPWTGJUMN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 589.61, ALogP 3.92, HBA 12, HBD 3, PSA 179.8, QED 0.17
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2ccc(F)cc2)o1
InChIKey: HAFUQTIVXBBBPP-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 301.35, ALogP 3.47, HBA 4, HBD 0, PSA 52.53, QED 0.81
Compound (SMILES): CC(=O)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: YCWRMFSXKNKRJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.42, ALogP 2.04, HBA 8, HBD 1, PSA 106.84, QED 0.7
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)OC(C)(C)C)c21
InChIKey: YYNUGNSCTIYHTH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.59, ALogP 5.95, HBA 4, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): CCn1nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cc2ccc(OC(C)C)cc2)c1C
InChIKey: LYUBJYPLHJGTOJ-JPVHLGFFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 436.51, ALogP 0.77, HBA 9, HBD 4, PSA 126.43, QED 0.48
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: PIDDNRVMSQJLOT-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 639.6, ALogP 5.23, HBA 6, HBD 2, PSA 128.11, QED 0.2
Compound (SMILES): Cn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cc(Cl)ccc1Cl
InChIKey: DDCQFUJFMRXYMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: LOTDBGGOKARLBM-NUZBHYQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1094.42
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cnccc3C(F)(F)F)C2)n1
InChIKey: IEDPGHAEGUTECC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.34, ALogP 2.8, HBA 6, HBD 1, PSA 88.44, QED 0.85
Compound (SMILES): COc1cc(-c2c[nH]c3ncc(C(N)=O)cc23)cc2c(-c3cccnc3)ccnc12
InChIKey: ANBWKZZFNJEDBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 395.42, ALogP 3.95, HBA 5, HBD 2, PSA 106.78, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)C(NC(C)=O)[C@H](C)O)S(C)(=O)=O)cc1
InChIKey: RVFUSLUWUGJPNB-MXWKALHWSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1673.04
Compound (SMILES): COc1cccc(N(C)C(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1
InChIKey: YKSNUQNFEPMXPI-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.46, ALogP 4.21, HBA 4, HBD 0, PSA 54.9, QED 0.67
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CBr)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: HUKHNHCRQZFHAS-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.06166 nM (pChEMBL 10.210000038146973)
Descriptors: MW 680.6, ALogP 2.23, HBA 5, HBD 7, PSA 187.04, QED 0.06
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1
InChIKey: CDAQXCQLAXCGRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 555.17, ALogP 6.39, HBA 5, HBD 0, PSA 23.88, QED 0.15
Compound (SMILES): CC#CC(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: NAAXETMTUYPROV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.46, ALogP 2.5, HBA 4, HBD 2, PSA 90.98, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: RWFMUQDCDWPCRS-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 482.72, ALogP 5.56, HBA 5, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): Nc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: LENRDGRRDOMHBO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.5, ALogP 3.24, HBA 7, HBD 3, PSA 125.71, QED 0.45
Compound (SMILES): COc1ccc(COc2n[nH]c3ccccc23)cc1
InChIKey: FVBRDUUGVUHMON-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: VMHVFKJWJAKEES-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: VWVPSJKNOBRXJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.56, ALogP 6.48, HBA 5, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cnccn3c2=O)cc1
InChIKey: YKNHLFXHDKIWHC-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1.08, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CC1
InChIKey: MHTDDROMURWUNV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human whole blood assessed as reduction in PMA//anti-CD28 antibody-induced IL2 level pre-incubated for 1 hrs before stimulation with PMA//anti-CD28 antibody by MSD assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.26, ALogP 3.53, HBA 8, HBD 2, PSA 114.92, QED 0.51
Compound (SMILES): Fc1ccc(Br)c(F)c1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: NVCSIFNUNPPUFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.18, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccc(Br)cc3)cc2o1
InChIKey: LZOYVWOQIUQDEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 519.44, ALogP 5.45, HBA 5, HBD 0, PSA 45.92, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: OGUZQOHRBDCGHS-LHOYKQQOSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 703.85, ALogP -1.64, HBA 9, HBD 12, PSA 314.96, QED 0.04
Compound (SMILES): CCc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: NRZRIZOHUBXWBE-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 537.69, ALogP 6.32, HBA 5, HBD 3, PSA 99.77, QED 0.17
Compound (SMILES): CN1CCC(n2cc(Nc3ncc4nnn(-c5ccn(C)n5)c4n3)cn2)CC1
InChIKey: QLMUKECAWOUFRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.43, ALogP 1.15, HBA 11, HBD 1, PSA 107.4, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(Cl)ccc32)c1C
InChIKey: JPQIKBXALJNAKG-ATVHPVEESA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)NCc1ccccc1
InChIKey: WCWUJSJDDOCYPO-DITSJAMCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 543.79, ALogP 8.9, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): COc1c(C(=O)NCc2cccc(NC(=O)c3ccccc3)c2)sc2ccccc12
InChIKey: DVNFFUTXZDHHMU-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 416.5, ALogP 5.09, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1
InChIKey: JTSUDVSZJDOOJG-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.31, ALogP 3.53, HBA 5, HBD 1, PSA 86.09, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc(OCc2cccc(F)c2)cc1C)[C@@H](C)C(N)=O
InChIKey: GKRGBDAPZWGMGV-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.43, ALogP 3.02, HBA 3, HBD 1, PSA 55.56, QED 0.74
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c[nH]c2ccnc(Nc3ccc(Oc4ncnc5cc6c(cc45)OCCOCCOCCO6)c(F)c3)c12
InChIKey: OJKSOMBYZCPNMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 639.62, ALogP 6.15, HBA 10, HBD 2, PSA 129.71, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCCC4)c(Cl)cn2)C1
InChIKey: NEIZYLBJBXFABU-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 429.95, ALogP 3.96, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc3nccnc3c2)nc(-c2ccccc2)n1
InChIKey: JABWTQGZBCXHAC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: TZXWJHVVESOPPE-CQSZACIVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.92, ALogP 5.88, HBA 5, HBD 2, PSA 70.93, QED 0.41
Compound (SMILES): COc1ncc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)nc1OC
InChIKey: UCXWWXQKJQYGSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 417.49, ALogP 2.21, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1ccc(F)c(-c2cnc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: JGZMKZHCWGDOPI-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in HEK293 cells assessed as increase in intracellular calcium level incubated for 1 hr by Fluo-8 dye based fluorescence analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.63, ALogP 7.65, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(C(F)(F)F)c2)cc1
InChIKey: ZFECBEZYHLZTCS-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.63, ALogP 7.43, HBA 3, HBD 1, PSA 49.77, QED 0.29
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIKey: HGJNVGMGHMPCIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4083 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.54, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1cc(NCC2CCCO2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: CMVRVFZXCSVCKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 519.03, ALogP 4.59, HBA 9, HBD 4, PSA 126.5, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2ccccc2)c1F
InChIKey: SQNKSEHTPHLRIQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.39, ALogP 5, HBA 3, HBD 3, PSA 86.88, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccccc2O)sc2c1C(C)CCC2
InChIKey: RBYLDAFUBFTKOL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.88, HBA 5, HBD 3, PSA 70.59, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: UVDZRYDWESJRQX-TZPCGENMSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me3RCC1 level at 2 uM pre-incubated for 10 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1313.59
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: UETDLJCTQLLSIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 612.7, ALogP 2.17, HBA 11, HBD 3, PSA 167.72, QED 0.28
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1cccc(F)c1)c1ccc2ccccc2c1
InChIKey: PEUBRJWCXGVXAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 210.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.49, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Nc1cccnc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: RRRMACAZSMFOKV-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 525.64, ALogP 4.74, HBA 7, HBD 4, PSA 138.68, QED 0.19
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: IFCPJXPVZMDESB-OVKKYJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1044.33
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3cccc(Cl)c3C2=O)c(F)c1F
InChIKey: PKLJSDSDRYJRNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 434.76, ALogP 4.71, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): COC[C@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: ODGIYJISIWJCTG-KRWDZBQOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.59, ALogP 1.87, HBA 9, HBD 2, PSA 143.79, QED 0.5
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCC(O)CC3)c2c(=O)[nH]1
InChIKey: XQCMRWDZMVGIFA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 462.59, ALogP 4.09, HBA 6, HBD 2, PSA 91.22, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIKey: DPFMPSWJJIWBOL-GSDHBNRESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28alpha incubated for 1 to 2 hrs by fluorescence microplate reader assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 616.59
Compound (SMILES): COc1c(C)c2c(c(O)c1C[C@H]1C[C@]1(C)CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)OC2
InChIKey: NGENHIWQQFTCNF-RZFZLAGVSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 511.92, ALogP 6.04, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc[nH]1
InChIKey: VNWNUONWSWJHTG-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 481.58, ALogP 5.99, HBA 4, HBD 3, PSA 83.22, QED 0.25
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(OC)c4ncccc4c3)c2c1
InChIKey: JADLORYTDWUCHF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 332.36, ALogP 3.15, HBA 4, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIKey: LYFPDGWQUMFLHG-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.9, ALogP 3.56, HBA 6, HBD 2, PSA 64, QED 0.68
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(N)=O)ccc2n1
InChIKey: AMRBLXGLBJWODT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.43, ALogP 1.91, HBA 7, HBD 3, PSA 129.28, QED 0.61
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4ccnc(F)c4Cl)C3)c(N)c12
InChIKey: BIUUTDIZHYNHOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.29, ALogP 3.04, HBA 7, HBD 2, PSA 97.03, QED 0.62
Compound (SMILES): Nc1ccc(Oc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1
InChIKey: IOURGRJVUDVFPZ-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.4, ALogP 5.17, HBA 4, HBD 1, PSA 61.03, QED 0.52
Compound (SMILES): CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: XXLIOBKVJNBTMS-ZKMBLFMTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.49, ALogP 3.34, HBA 6, HBD 2, PSA 104.16, QED 0.76
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)C)cc1C(C)(C)C
InChIKey: HIAGHXGOPIEIAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.45, ALogP 3.9, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIKey: OAHXCGZZQBKUGR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.49, ALogP 2.63, HBA 9, HBD 3, PSA 125.63, QED 0.25
Compound (SMILES): C[C@H]1CN(C(=O)N2CCNc3cc(Cl)ccc32)CCN1c1ccccn1
InChIKey: OLMWBKRZIIJUSJ-AWEZNQCLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.87, ALogP 3.3, HBA 4, HBD 1, PSA 51.71, QED 0.84
Compound (SMILES): CC(C)(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: FGNPKMRRBOIDGA-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.84, ALogP 3.85, HBA 5, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: XJITUAXHAOUEQZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.33, ALogP 2.69, HBA 13, HBD 5, PSA 218.76, QED 0.04
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2cccc(OC)c2)CC1
InChIKey: BFQFIEBDESUTCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CC(C)CCC2CCO)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: MOYRYTJNYPCUMV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.96, ALogP 4.73, HBA 6, HBD 2, PSA 87.83, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OOOTWPYQOQWVHB-MOVYNIQHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 458.57, ALogP 3.4, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC(C)CC)cc1
InChIKey: ZBPODJCQDQRNGJ-DOTFVUQSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.61, ALogP 5.38, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccc(C3(C(=O)O)CCOCC3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: RAOXSWWFWQVTNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 408.89, ALogP 4.78, HBA 4, HBD 2, PSA 85.44, QED 0.65
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: IDBNSMFFTLKKMN-VVONHTQRSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase-4 assessed as reduction in decatenation of kinetoplast DNA agarose gel electrophoresis method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.55, ALogP 2.79, HBA 8, HBD 2, PSA 111.67, QED 0.55
Compound (SMILES): CCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: HAPPIMWTPPPDNS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: Recombinant HDACs 1, 2, and 3 (BPS Biosciences) were diluted to a concentration of 1 nM in HDAC buffer. 10 uL of this solution was added in 96-well format to black U-bottom plates. 10 uL of serially diluted inhibitor was added and a 2 hour pre incubation occurred at room temperature. 50 μM (final) of Acetylated Lysine-Aminomethyl coumarin-BOC in HDAC buffer solution was added and a second 2 hour incubation occurred at room temperature. 5 mg/mL trypsin, 1 μM trichostatin A solution in HDAC buffer was added to quench the reaction. Fluorescence was read at 360 (ex.)/460 (em.) using a Tecan M200 Pro. Data were normalized to control wells containing no inhibitor. IC50's were determined using GraphPad Prism's built in log(inhibitor) vs. normalized responseVariable slope function.
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.44, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCNCC2)c2ccccc12
InChIKey: TTZAIUFQJUVFEZ-MRXNPFEDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 436.56, ALogP 3.45, HBA 5, HBD 3, PSA 88.15, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(OC3(C(=O)O)CCCC3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: KXZBNSVDQALHIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.89, ALogP 5.43, HBA 4, HBD 2, PSA 85.44, QED 0.59
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCc2onc(O)c2C1)c1sccc1C
InChIKey: ZFGNKGXSCJMQFX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.6, ALogP 5.43, HBA 6, HBD 1, PSA 49.5, QED 0.58
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccncc3)ccc12
InChIKey: BZZOUGBMUGAZRL-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)ccc1O
InChIKey: CQYCTLSWCZSZBJ-HMUYFDHHSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of SRPK2 (unknown origin) incubated for 10 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 370.31, ALogP 2.58, HBA 6, HBD 2, PSA 98.34, QED 0.78
Compound (SMILES): CCCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: MAPFYIFELGDXNA-ICSRJNTNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 510.55, ALogP 3.05, HBA 7, HBD 2, PSA 113.25, QED 0.48
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(N(C)CCCO)nccc21
InChIKey: FXTXXZMNWIDRNU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 342.44, ALogP 3.7, HBA 6, HBD 1, PSA 67.32, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: FFSLONNNXGGUFO-KEOOTSPTSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 703.85, ALogP -1.64, HBA 9, HBD 12, PSA 314.96, QED 0.04
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: IWQVOBYFNTVEOD-ACCUITESSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 436.55, ALogP 4.64, HBA 4, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): COC(=O)c1cc(-c2sc(-c3ccccc3)nc2C)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: OIVAQRZSLJMUMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.53, ALogP 3.41, HBA 8, HBD 1, PSA 117.17, QED 0.46
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C
InChIKey: IOTWCKHUEXDRAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 237.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 573.72, ALogP 4.42, HBA 9, HBD 4, PSA 130.16, QED 0.19
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccccc1F
InChIKey: HAJFVAFAAXHGTG-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.51, ALogP 4.88, HBA 9, HBD 1, PSA 137.46, QED 0.12
Compound (SMILES): COc1ccccc1/C=C/C(=N\NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1
InChIKey: LPASNIOHJFWHJR-LSPNWHOCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 461.91, ALogP 4.49, HBA 6, HBD 1, PSA 85.83, QED 0.32
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(CCc2ccccc2F)C1=O
InChIKey: RMEKBOFUQAIQPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.53, ALogP 3.69, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4ccncc4c3)ccc12
InChIKey: IJMXMWWSKLBXFF-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.52, ALogP 6.02, HBA 5, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): Cc1cc(-c2c[nH]c3ncccc23)cc2cccnc12.Cl
InChIKey: CLPPRTBPZGASGR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 259.31, ALogP 4.09, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: UDZZFGIWCOHTOH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 396.43, ALogP 4.85, HBA 3, HBD 2, PSA 70.67, QED 0.46