lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)no2)cc1
InChIKey: JCPHYYUPJLRFDS-WPWMEQJKSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.79, ALogP 5.2, HBA 7, HBD 1, PSA 100.51, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: ZCWZPEVXZJVVSI-RDJZCZTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 573.39, ALogP 3.75, HBA 8, HBD 2, PSA 104.12, QED 0.49
Compound (SMILES): O=C1OC(c2ccccc2)CN1Cc1cc(O)c(Cl)cc1Cl
InChIKey: JRDMZVFOGVPJRO-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.19, ALogP 4.39, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): C[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: OKODMCHGOYUBGY-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.21, ALogP 2.5, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): C[C@@H]1CN(c2ccc3c(c2)NC(=O)CO3)[C@H](c2cccc(F)c2)CO1
InChIKey: CEEUUCMHBFYGQS-PXAZEXFGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused MR LBD (unknown origin) expressed in human Huh7 cells assessed as inhibition of aldosterone-induced transcriptional activity after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 342.37, ALogP 3.12, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: PGVIWADEDHEJGB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 371.49, ALogP 2.75, HBA 7, HBD 1, PSA 62.75, QED 0.87
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C
InChIKey: MZXTWQCBLHBIKZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.82, ALogP 4.99, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: KMZXDKFYIFLKNO-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.23, ALogP 4.24, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3Br)cc1)C2.[Br-]
InChIKey: YUTWYPQLNNJTNV-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 451.34, ALogP 4.62, HBA 3, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc(F)ccc12
InChIKey: YRTKFQZVICPSAQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 438.48, ALogP 2.84, HBA 8, HBD 1, PSA 85.58, QED 0.48
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: UQRAIIGEZLINAT-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.59, ALogP 4.37, HBA 7, HBD 1, PSA 83.83, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)NC(=[Se])Nc2cccc(S(N)(=O)=O)c2)c1
InChIKey: VXIWOFCMGHWQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.33
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2c(C)ccnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: CXYWDNPLNPRNGE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.38, ALogP 3.14, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CC(N)=O
InChIKey: JMPHASYFQCDHPA-JZVHMONDSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 741.85, ALogP -0.24, HBA 8, HBD 8, PSA 253.14, QED 0.08
Compound (SMILES): COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC.[Na+]
InChIKey: VWMMNQMXUGRJIV-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.46, ALogP 3.05, HBA 8, HBD 3, PSA 145.02, QED 0.31
Compound (SMILES): COc1ccc(-c2cn(C[C@H]3CC[C@]4(O)[C@@H]5CC[C@]6(O)C[C@@H](O)C[C@@H](O)[C@]6(CO)[C@H]5[C@H](O)C[C@]34C)nn2)cc1
InChIKey: WCQGFTXTJLDTRZ-WQEODSLYSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 543.66, ALogP 1.12, HBA 10, HBD 6, PSA 161.32, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@@H]2[C@]1(C)/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: UUIBQQJKIJXJJR-LCUXIXPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.58, ALogP 5.84, HBA 5, HBD 0, PSA 65.49, QED 0.52
Compound (SMILES): C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)nc3cc[nH]c23)C1
InChIKey: KPYPGCUCWADQFY-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02974
Assay: Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.28, ALogP 2.41, HBA 4, HBD 2, PSA 75.94, QED 0.85
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NS(=O)(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: RBCXMERSSJSPCO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 4.68, HBA 6, HBD 2, PSA 106.62, QED 0.42
Compound (SMILES): O=C1C/C(=N\Nc2nc(C3CCCCC3)cs2)c2ccccc21
InChIKey: AQSSYBAEYQRCIX-HMMYKYKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: EC50 = 15310 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.44, ALogP 4.59, HBA 5, HBD 1, PSA 54.35, QED 0.84
Compound (SMILES): COCCNC(=O)c1sc(-c2cccc3ccccc23)nc1C
InChIKey: BAVZCUNVZZDWDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.65, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Nc1nc(N)c2nc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: ODPFEWUMYCMNOE-ZZXKWVIFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.75, ALogP 3.01, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: DWSIEQFRDKUDIW-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.46, ALogP 4.82, HBA 3, HBD 2, PSA 60.77, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4cnn(C)c4)cc3c21
InChIKey: CRPPNGLXRWBEIQ-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 3356 nM (pChEMBL 5.46999979019165)
Descriptors: MW 372.41, ALogP 4.13, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): CCOc1cccc(NCC(=O)N/N=C2\CCCc3cnccc32)c1
InChIKey: BABBZKQYMXXXMS-RELWKKBWSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 2.75, HBA 5, HBD 2, PSA 75.61, QED 0.79
Compound (SMILES): Clc1ccc(NCCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: LJEPYMIFNDLJRF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 3.17, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC1CC2Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: CFXUTXVWWXEICY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 519.58, ALogP 3.7, HBA 10, HBD 1, PSA 153.86, QED 0.44
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccccn4)CC3)cc2)[C@H]1CC(=O)O
InChIKey: LQYLABAOJHAEJE-KXBFYZLASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.47, ALogP 4.35, HBA 6, HBD 1, PSA 78.26, QED 0.69
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: TZPWJFBZFIGPET-KYIMJNNYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 548.81, ALogP 7.76, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)s1
InChIKey: OQASTGYBPZQXHT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 309.27, ALogP 4.06, HBA 4, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: BUBAMNUHSKQIEN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated NAD+ as substrate measured after 2 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): COc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: DVQKIDOANTZSNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.54, ALogP 4.08, HBA 6, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): C[n+]1c2ccccc2c(N)c2ccccc21.F[B-](F)(F)F
InChIKey: OKRHHXVOEYSUHF-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.27, ALogP 2.4, HBA 1, HBD 1, PSA 29.9, QED 0.45
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1
InChIKey: CJFKGISBMQMNDQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.47, ALogP 2.47, HBA 6, HBD 2, PSA 119.97, QED 0.39
Compound (SMILES): CC1C=C(c2ccnc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: DFMBLEUYMIOQTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 665.86, ALogP 5.08, HBA 9, HBD 2, PSA 98.24, QED 0.36
Compound (SMILES): CN(C1CC1)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HOLMYYWTRUCOEO-KLPPZKSPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.45, ALogP 0.85, HBA 5, HBD 2, PSA 94.22, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(C)C)on2)cc1
InChIKey: HWFDOAZLLOLSAC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 244.29, ALogP 3.36, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): O=C(OCCCCCCO)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: BVUMESFGNHWQSQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 580.49, ALogP 7.9, HBA 5, HBD 2, PSA 80.14, QED 0.12
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CCC(C)(C)C)c(=O)n1Cc1ccccc1
InChIKey: QMSIYMFIZYTSBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.49, ALogP 3.3, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3ccc4ccccc4c3)n2)cc1
InChIKey: WUYSSESSCRTLEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 4.82, HBA 5, HBD 1, PSA 70.83, QED 0.56
Compound (SMILES): N#Cc1ccc2nncn2c1NCc1ccco1
InChIKey: HNQBUBGQBZCBSB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 239.24, ALogP 1.81, HBA 6, HBD 1, PSA 79.15, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: FFQAZZWXNIAWGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21527.82 nM (pChEMBL 4.670000076293945)
Descriptors: MW 452.56, ALogP 2.96, HBA 5, HBD 3, PSA 101.98, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2ccncc2)c1
InChIKey: ZELLDMQPTIPJQD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.65, ALogP 6.33, HBA 5, HBD 2, PSA 77.57, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCN1CCCC1
InChIKey: ABOSKQBOCJYUER-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 24350 nM (pChEMBL 4.610000133514404)
Descriptors: MW 394.52, ALogP 4.6, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc3c(NC(Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1F
InChIKey: XUZDDINOBVMMNV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.43, ALogP 5.1, HBA 5, HBD 3, PSA 95.34, QED 0.35
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)OC)cc3)c2c1N
InChIKey: DHXBDVSZLGLIPC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.63, ALogP 5.36, HBA 8, HBD 1, PSA 101.16, QED 0.29
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccnc3O)c12
InChIKey: PWRYBKUFIRBUNF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 384.39, ALogP 4.34, HBA 5, HBD 3, PSA 99.35, QED 0.43
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: MBMPWSJQWRIKGC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 524.46, ALogP 6.45, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): COc1cncc(-n2ncc3cc(F)ccc32)c1
InChIKey: CKWFVAZKRRSUHV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 243.24, ALogP 2.57, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: GOBOQUBZDOONLG-RYRHILDHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 740.91, ALogP 1.93, HBA 7, HBD 7, PSA 210.05, QED 0.09
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5)ccc34)cc2)CC1
InChIKey: LDEZCHXBGZHBFD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.56, ALogP 4.63, HBA 5, HBD 2, PSA 73.49, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: APJDXGPCNQYTQN-KZFYFAAKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 602.06, ALogP 4.68, HBA 9, HBD 4, PSA 168.81, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NC3CCN(C)CC3)ncn2)CC1
InChIKey: RTOWIFDALDGNDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 587.05, ALogP 5.89, HBA 6, HBD 3, PSA 99.25, QED 0.32
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: OEHBLKFWGKSFLY-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.49, ALogP 2.96, HBA 7, HBD 1, PSA 98.41, QED 0.73
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc(-c2ccccc2)c1
InChIKey: UWRAYZPDUUSLFC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 498.45, ALogP 6.35, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): O=C(CCC#Cc1ccc(O)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: NMJKTRUTPRUSCO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.35, ALogP 2.55, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LJYXLCCNDPEXEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.66, ALogP 4.49, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): Clc1cccc2sc(NC3=NCC4(CN5CCC4CC5)N3)nc12
InChIKey: TXZIVQGXJRPICW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.88, ALogP 2.79, HBA 6, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): COc1ccccc1CN(C)CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1
InChIKey: VBZYXEJODPVJRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 435.55, ALogP 5.03, HBA 6, HBD 1, PSA 59, QED 0.31
Compound (SMILES): Cc1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: ALLCDGFTBTXVRE-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 273.38, ALogP 2.55, HBA 4, HBD 2, PSA 56.84, QED 0.9
Compound (SMILES): CCCCCn1c(C)c(-c2ccccc2)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: XJAUXZAMCWNQTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.09, HBA 5, HBD 1, PSA 73.1, QED 0.74
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1ccncc1
InChIKey: XEABZMUKEYOGBE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 439.59, ALogP 3.98, HBA 6, HBD 2, PSA 73.23, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: UCPJJCPGGVBKPJ-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 776.27, ALogP 7.43, HBA 8, HBD 3, PSA 165.43, QED 0.09
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(Cl)c3)c3cccnc3n2)c1
InChIKey: CMBSKRVGHWYVQH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.82, ALogP 5.1, HBA 5, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1
InChIKey: FGSCINMIORUDKX-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.42, ALogP 3.67, HBA 6, HBD 1, PSA 89.93, QED 0.7
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-AUSIDOKSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: RONMYLLIYUXIFC-QPJJXVBHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 403.49, ALogP 2.97, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(F)c(F)c3)c3cccnc3n2)c1
InChIKey: IZBGCQHOOQPKTH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 364.36, ALogP 4.72, HBA 5, HBD 1, PSA 59.93, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: MJTFHVTXMPHROE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.47, ALogP 3.75, HBA 5, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): Cc1ccc(F)c(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: HHVKLIFMKSTWJU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 67.54 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.52, ALogP 4.67, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WZSSWJLSXCAZFS-YOQVUSKOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 552.63, ALogP -0.73, HBA 9, HBD 7, PSA 192.47, QED 0.16
Compound (SMILES): COc1ccc([C@@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-UFBFGSQYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(N)=O)C(C)C)C(C)C
InChIKey: OEJWDDSYEBXPSA-ZNISVHHASA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 3997.75
Compound (SMILES): O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1
InChIKey: LBXJVISQYZQJLT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to wild-type avi-tagged BCL6 BTB domain (unknown origin) by SPR analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.69, ALogP 3.16, HBA 4, HBD 3, PSA 103.82, QED 0.51
Compound (SMILES): CCCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: NIMZTGKDIASYLP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.66, ALogP 5.6, HBA 7, HBD 0, PSA 65.55, QED 0.25
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c21
InChIKey: LPQSQEQXYKNLJS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 396.81, ALogP 4.22, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): C[C@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc21
InChIKey: FTDSWTWTSHDKIA-MTYDYXEWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 527.58, ALogP 5, HBA 6, HBD 1, PSA 78.57, QED 0.38
Compound (SMILES): CCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: CLSVZGZTVFYLAS-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.5, ALogP 6.73, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4cccnc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314
InChIKey: NTQDODLAHHXYJH-LJUPUSLDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 630.77, ALogP 3.24, HBA 8, HBD 1, PSA 112.51, QED 0.4
Compound (SMILES): O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Br)o1
InChIKey: CHXVQLIBHFWVNX-YRNVUSSQSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Inhibition of human recombinant Glepp-1 catalytic domain using DiFMUP as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 459.04, ALogP 3.11, HBA 3, HBD 1, PSA 62.55, QED 0.43
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C(C)C/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: NEXVHAZWSBPPKO-HDAROBIDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 602.06, ALogP 4.68, HBA 9, HBD 4, PSA 168.81, QED 0.19
Compound (SMILES): Cc1ccccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1C
InChIKey: MNQZDJDWNOKSDV-SFHVURJKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 339.44, ALogP 4.33, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3ncnc4sccc34)CC1)CCCC2
InChIKey: OHSHVZPWRGUHCW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.55, ALogP 2.26, HBA 8, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): O=CN(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IIQICFFMXDTZPU-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 16420 nM (pChEMBL 4.784999847412109)
Descriptors: MW 451.52, ALogP 1.31, HBA 7, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN1CCCCC1
InChIKey: SATQATRPAPVDTM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 445.63, ALogP 3.83, HBA 6, HBD 2, PSA 63.58, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)[C@@H](C)C4)cn3)n2)s1
InChIKey: WKCWHWQATMIGEI-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.63, ALogP 5.18, HBA 10, HBD 1, PSA 100.03, QED 0.36
Compound (SMILES): FC(F)(F)c1cc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc(C(F)(F)F)c1
InChIKey: OQOMVWMLNCHSRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 586.36, ALogP 7.98, HBA 4, HBD 3, PSA 61.87, QED 0.17
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#CCN4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O
InChIKey: SNEQMPUULBLPIM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 582.63, ALogP 3.41, HBA 9, HBD 1, PSA 96.98, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(O)cc1)O2
InChIKey: AUHMJXUSFSZCPX-APSNUPSMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): CC(O)C[Se]c1ccccc1
InChIKey: QZYCRLZJNSHFKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins 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 215.15
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1.Cl
InChIKey: XZCZKAHWDAYSMX-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 309.41, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccc(F)cc2)cc1
InChIKey: IKRITOQRNARPGC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.38, ALogP 6.2, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CCCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: WLSUJPBXUGENOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.53, ALogP 3.39, HBA 7, HBD 1, PSA 62.75, QED 0.74
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc(C(=O)CC(=O)C(=O)O)cc3)n2)cc1
InChIKey: OIMAYBDDVPLNAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer after 40 mins by ELISA
Measurement: IC50 = 25208 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.37, ALogP 3.11, HBA 8, HBD 2, PSA 142.27, QED 0.33
Compound (SMILES): CCOC(=O)C(CC(=O)OC)NC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: ICAHBSUSFNIDOJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 586.77, ALogP 5.47, HBA 8, HBD 2, PSA 116.09, QED 0.24