lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(C)c2)C(=O)N1c1ccccc1C
InChIKey: CSMQUILOGPIVIK-DPBNUBQISA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Immunomodulatory activity at human S1PR2 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 4.9, HBA 4, HBD 1, PSA 52.9, QED 0.78
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMDPZUSARWMGBX-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 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 617.67, ALogP 4.7, HBA 12, HBD 3, PSA 179.8, QED 0.14
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: SSKKTEYBWOVEET-REKAHOPZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in pooled human liver microsomes using phenacetin as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.67, ALogP 2.4, HBA 8, HBD 2, PSA 115.73, QED 0.59
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCC1
InChIKey: KWEPNMOOHUNVKC-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 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 258.37, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)cc(N2CCN(C)CC2)n1
InChIKey: ATJIKIOHBGHJFL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.54, ALogP 3.34, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: ADUJCIPBWYSFQX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 650.75, ALogP 5.93, HBA 8, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): COc1ccc(N(C(=O)CBr)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: OPIUAKNZYGCHQE-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.86, ALogP 5.24, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2)CC1
InChIKey: OCIHMTSJSNPXID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 505.64, ALogP 4.2, HBA 7, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): O=[N+]([O-])CC(c1c(Cl)cccc1Cl)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: KJAQJGGARCJVFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.29, ALogP 6.55, HBA 2, HBD 1, PSA 58.93, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3CC3)nc12
InChIKey: NGEYFNPXMVFDKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 290.33, ALogP 3.15, HBA 5, HBD 0, PSA 63.21, QED 0.74
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1NC1CC1
InChIKey: OQZYXPQQYVKTSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.29, ALogP 3.54, HBA 6, HBD 2, PSA 68.3, QED 0.89
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: QTPYHNMCUYNBQI-JOCHJYFZSA-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 652.64, ALogP 5.92, HBA 6, HBD 1, PSA 104.22, QED 0.14
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(O[C@H]4CCNC[C@H]4F)n3)cc12
InChIKey: HTCIBTAIOFZTOM-CJNGLKHVSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.36, ALogP 2.41, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): CCCC(=O)NCCc1ncnc2ccc(OC)cc12
InChIKey: LWLBCRXEQRDDQS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 273.34, ALogP 2.1, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: YQSRHUJKRYNBHZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human GST-fused ALK5 expressed in baculovirus infected Sf9 cells assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.46, ALogP 4.94, HBA 4, HBD 3, PSA 82.28, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(/C=N/c3ccccc3NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIKey: NLHZKARFTJYDQQ-TURZUDJPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human Flag-tagged SphK1 transfected in HEK293 cells using d-erythro-sphingosine as substrate by [gamma32P]-ATP based assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 519.65, ALogP 5.66, HBA 5, HBD 2, PSA 104.7, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: GNEYTSFAUJQWES-PWPYQVNISA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at APJ receptor in rat NRK-52E cells assessed as effect on cAMP accumulation incubated for 1 hr by cAMP-Glo assay
Measurement: EC50 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1747.12
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3ncc4ccc(-c5cncc6[nH]ccc56)cc4n3)cn2)CC1
InChIKey: PMGYQPKBNJKMSR-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.52, ALogP 3.89, HBA 7, HBD 2, PSA 104.62, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3[N+](=O)[O-])nn2)cc1
InChIKey: AZQRGPKBNOKIKJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.39, ALogP 3.9, HBA 6, HBD 1, PSA 94.08, QED 0.57
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(N)=O)C1=O)C(N)=O
InChIKey: UTGYBEFFZRTSDU-LKFCIMGDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 2102.41
Compound (SMILES): Cc1ccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: LMUCVWASWOAHCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 423.89, ALogP 3.8, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(F)cc1
InChIKey: BWFFWGIXJPNGAB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 293.26, ALogP 2.18, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KVAGWFDXUQWQGE-WECFICRXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 5280.93
Compound (SMILES): COc1ccc(-c2cccnc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: OALGEFDHGMQSHY-TWLDFKIOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 679.58, ALogP 9.76, HBA 3, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5ccncc5[nH]4)c3n2)c1
InChIKey: YQSJYWRIUIAJBL-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.48, ALogP 4.33, HBA 6, HBD 3, PSA 125.13, QED 0.39
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCN)cc2Cl)cccc1-c1ccccc1.Cl.Cl
InChIKey: OUADRWVTCFSKMB-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PD-L1 by isothermal titration calorimetric analysis
Measurement: Kd = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 623.2, ALogP 6.77, HBA 6, HBD 2, PSA 100.61, QED 0.18
Compound (SMILES): O=C(Nc1cccnc1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIKey: FDLRQQAXFPAQAO-FDDCHVKYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 434.93, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: BAVVASQPMQMZER-KNDPKJHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1197.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HCQQQZCEWLSPJY-ZCIZQTBXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1613.85
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(Cc2ccccc2)C1=O
InChIKey: MJSCITFSPOLAGH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 378.52, ALogP 3.51, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(C(F)(F)F)c2C1=O
InChIKey: IHFYNUWFZFGUFQ-ZDUSSCGKSA-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 S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.48, ALogP 5.4, HBA 4, HBD 1, PSA 66.81, QED 0.44
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XFINLGRGXHSWGW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 466.64, ALogP 6.08, HBA 3, HBD 1, PSA 15.27, QED 0.36
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 266.79 nM (pChEMBL 6.570000171661377)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1CCC2(CC1)CN(c1cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn1)C2
InChIKey: UZWBTUJSENOMKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 = 6272 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.58, ALogP 3.81, HBA 7, HBD 1, PSA 79.18, QED 0.49
Compound (SMILES): COC(=O)CC[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NIGWAKMPTZHINX-USZFVNFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 322.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 407.55, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: CITBEZAJPJRZNL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.83, ALogP 4.78, HBA 3, HBD 1, PSA 27.63, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIKey: YFBOZAQUCXUYFI-WLTULGLISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant N-terminal His-tagged human PTP1B (E2 to N321) expressed in Escherichia coli expression system assessed by dephosphorylation of substrate pNPP measured for 4 mins by plate reader analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 2265.63
Compound (SMILES): COC(=O)c1ccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: SVRSPSAEELMRQV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 470.5, ALogP 4.45, HBA 6, HBD 0, PSA 67.1, QED 0.32
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(C)C)C(=O)N4)ncnc21
InChIKey: ZTFPHVNLMKRBQU-SANMLTNESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.57, ALogP 3.93, HBA 8, HBD 1, PSA 101.72, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OC(=O)N(C)C
InChIKey: RVHOEUHHAHFBJU-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 332.4, ALogP 2.78, HBA 4, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: IMIQJHHIHJHTTL-VPOLOUISSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 329.21
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2)n1
InChIKey: CTRFGLIOSOSMKH-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 co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.77, ALogP 4.85, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)OCc1cnccc1-2
InChIKey: VPJJIOPOZCPBMR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 316.36, ALogP 3.57, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC[C@H](N)CN(C)C(=O)C1c2cc(-c3cccc(O)c3)c(C)cc2N=CN1c1cc(C)cc(C)c1
InChIKey: TVLDHFJALBNBMX-XYXHBKGXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 470.62, ALogP 5.4, HBA 5, HBD 2, PSA 82.16, QED 0.51
Compound (SMILES): C=CCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: MBRBOTNFDXVHHT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.47, ALogP 6.59, HBA 3, HBD 0, PSA 43.37, QED 0.24
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1C(F)(F)F
InChIKey: NONWGVIIVFJKJK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 316.3, ALogP 3.09, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CC(C#Cc1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CCC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1)C1CC1
InChIKey: RPIOPHJODVNRMH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.76, ALogP 5.81, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(N3C(=O)c4ccccc4C3=O)cccc12)N1CCOCC1
InChIKey: GIDRBQSNUHJQHP-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.49, ALogP 4.17, HBA 5, HBD 0, PSA 79.81, QED 0.43
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2F)CC1
InChIKey: YFLQQJOCKLGZJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 537.66, ALogP 4.86, HBA 7, HBD 2, PSA 110.44, QED 0.34
Compound (SMILES): O=C(Nc1ccnnc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: IBGXNNPWIMLPPX-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 413.49, ALogP 3.65, HBA 6, HBD 2, PSA 99.69, QED 0.52
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2)n1
InChIKey: QFDCRSOMDVOYKL-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 co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 279.32, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: RDYSCDNIOXVFKA-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 360.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.34, ALogP 2.3, HBA 8, HBD 3, PSA 132.95, QED 0.24
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2cc1O
InChIKey: PMBBIXLWMMOUGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 39210 nM (pChEMBL 4.409999847412109)
Descriptors: MW 330.39, ALogP 4, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OC1CC1
InChIKey: ZVKVWIFOWYIPEN-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.42, ALogP 3.76, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(-c4cnn(C)c4)nc23)ccn1
InChIKey: IMYRHBGHTRQBCA-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.36, ALogP 2.21, HBA 8, HBD 0, PSA 79.36, QED 0.57
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIKey: PZZFSMUBQUPPDK-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.65, ALogP 5.56, HBA 8, HBD 4, PSA 123.33, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](CCCCN)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: IKZZJCSTDBFLBU-ANITWDKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1380.75
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2C1=O
InChIKey: GEUHNGSPHVYFJW-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 30 mins by liquid scintillation counting method
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.39, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): CCn1nc(C2(C)CC2)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: ZLEUKGZKAVGDKU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.56, ALogP 4.72, HBA 9, HBD 1, PSA 82.68, QED 0.45
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(=O)n(CC(=O)N4CCCC(F)(F)C4)cnc3cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)c1
InChIKey: HGOZASPSWPDZQN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as inhibition of MDP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by MDP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 673.64, ALogP 5.69, HBA 8, HBD 1, PSA 106, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: MFIQTDGNFWCSDX-KRWDZBQOSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.35, ALogP 2.6, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1
InChIKey: SOIJLRBEKLCOTC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 751.85, ALogP 2.9, HBA 12, HBD 3, PSA 184.21, QED 0.12
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)cc2C1=O
InChIKey: OFNWXXGHORGIMJ-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 30 mins by liquid scintillation counting method
Measurement: Ki = 356.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 413.95, ALogP 3.56, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: CDISOBGWDHAHGF-AEFFLSMTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 537.5, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.4
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: UQRLJTJWBLQQJM-MAZHCROVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.23
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ncc[nH]1)CC2)N1CCCCC1
InChIKey: YZVOURSTUXWJQT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 418.55, ALogP 2.91, HBA 5, HBD 2, PSA 78.84, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4cncnc4C(C)C)nc3n(C(C)C)c2=O)nc1
InChIKey: SOJVINDXUAZELV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 508.61, ALogP 3.15, HBA 11, HBD 1, PSA 145.51, QED 0.38
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c([C@@H]4COC(C)(C)C4)nc23)ccn1
InChIKey: PETJVBHONPBYQW-ZDUSSCGKSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 354.41, ALogP 3.09, HBA 7, HBD 0, PSA 70.77, QED 0.72
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Br)c1
InChIKey: FBMMHPFJCKVOQE-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 632.57, ALogP 4.87, HBA 10, HBD 2, PSA 113.33, QED 0.28
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: LXSUQNNLNNUDLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.7, ALogP 6.09, HBA 6, HBD 3, PSA 92.71, QED 0.26
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1Cl
InChIKey: VOBHPWNSDZXBME-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.77, ALogP 4.35, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(CN3C[C@@H]4CN(C(=O)Nc5noc6ccccc56)C[C@@H]4C3)c2)cc1
InChIKey: CCBPOOBJSFOZSY-ZRZAMGCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 510.64, ALogP 6.51, HBA 5, HBD 1, PSA 70.84, QED 0.33
Compound (SMILES): CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: IEQGHCGFXBYYRQ-XNTDXEJSSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.17, ALogP 2.05, HBA 4, HBD 3, PSA 81.92, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1cc(N2CCNCC2)nc2ccnn12
InChIKey: NVTRFTNYSREHBG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.36, ALogP 1.79, HBA 8, HBD 2, PSA 100.63, QED 0.55
Compound (SMILES): O=C1NN=C2CN(C(=O)[C@@H]3CCCN3)Cc3[nH]c4cc(F)cc1c4c32
InChIKey: VGJWFKZVPZAJAX-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before addition of activated DNA and NAD by fluorescence based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 341.35, ALogP 0.85, HBA 4, HBD 3, PSA 89.59, QED 0.72
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIKey: FOONSDURONQDMT-BOPFTXTBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to recombinant FXR-LBD (unknown origin) expressed in Escherichia coli BL21 (DE3) gold cells by isothermal titration calorimetry
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.48, ALogP 4.72, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: SAFQBUKUEAMDGO-GAQHEQIDSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 807.93, ALogP 0.92, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: FSMMLXYBGWEIQQ-ZDERHKTGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 597.51, ALogP 5.47, HBA 5, HBD 2, PSA 104.11, QED 0.24
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(F)cn3)CC1)c(=O)n2C
InChIKey: WSFJNADMSLWRJC-HXUWFJFHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CREB-LBD and Gal4-DBD fused recombinant human GPR119 expressed in HEK293 cells by firefly luciferase assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.63, ALogP -0.01, HBA 12, HBD 1, PSA 123.34, QED 0.41
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(F)cn3)oc12
InChIKey: XSYRPTQXBMWIDY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 381.36, ALogP 4.17, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](c5nnn[nH]5)CC4)ccc3n2C)c1
InChIKey: CIRKBUPKWHTTOT-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.5, ALogP 4.09, HBA 6, HBD 1, PSA 81.51, QED 0.54
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3[C@@H]4CC[C@H]3COC4)n2)c(C(F)F)n1
InChIKey: YMPHJTSPBGJDAR-PHIMTYICSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.42, ALogP 1.05, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccncc1
InChIKey: HSEGDFMLRPWOHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfected with GFP-fused PKCtheta assessed as reduction in PKCtheta phosphorylation by ELISA
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 367.48, ALogP 3.23, HBA 7, HBD 2, PSA 85.95, QED 0.72
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIKey: QKDNZMUZQVJEEZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 601.6, ALogP 7.32, HBA 7, HBD 1, PSA 89.96, QED 0.19
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]4Cc5ccccc5CN4)n3)cc12
InChIKey: PHFMDTXEQGTCLR-SFHVURJKSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.44, ALogP 3.42, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C1COC1
InChIKey: OZGHVKYGFAYUBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 437.52, ALogP 4.08, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: HACUHRDPZRXYSI-RPWUZVMVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.56, ALogP 3.6, HBA 4, HBD 3, PSA 64.6, QED 0.44
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: AOFAPBZPGRSCAZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 3392 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.3, ALogP 2.11, HBA 7, HBD 2, PSA 115.79, QED 0.72
Compound (SMILES): Cc1ccc(Oc2cc(C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1
InChIKey: UILRJZSMSDGETI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 417.47, ALogP 4.96, HBA 6, HBD 1, PSA 86.47, QED 0.48
Compound (SMILES): COC[C@]12C[C@H]1[C@@](CF)(c1cc(/C=C(/F)c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIKey: DGFXDPYXKFNNAW-VDTLHJFLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.92, ALogP 4.97, HBA 5, HBD 1, PSA 60.5, QED 0.67