lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-SKBVVQJISA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): C=CC(=O)NCc1ccc(-c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)cn1
InChIKey: WABKYQZDZUINNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosphorylation of ULight-myelin basic protein substrate peptide incubated for 60 mins by LANCE TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 3.29, HBA 5, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CSc1ccc(-c2cnc3c4ccccc4nn3c2)cc1
InChIKey: PLFOTWGPADOSGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 291.38, ALogP 4.27, HBA 4, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc32)cc1
InChIKey: OYCSZJFCBXZCDD-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to LPP-dephosphorylated recombinant wild-type ERK3 (9 to 327 residues) (unknown origin) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.4, ALogP 1.9, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1cccc(Cl)c1
InChIKey: MTNWPZRNYJWEOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.95, ALogP 4.18, HBA 4, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: PRBRGLMSZKMBJP-QRQLOZEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 424.95, ALogP 6.05, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cnc(Nc2ccc(O)cc2)nc1NCc1ccccc1
InChIKey: NZUKBJXCAINQEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.43, ALogP 2.94, HBA 7, HBD 3, PSA 104.21, QED 0.57
Compound (SMILES): O=S1(=O)CCc2ccc(O)cc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: YYSLWKJTVSGHOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) assessed as decrease in intracellular calcium flux preincubated with calcium followed by compound challenge and measured after 10 mins by FLIPR method
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 471.65, ALogP 3.9, HBA 6, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ncccn2)c2ccccc2)c1O
InChIKey: WVSMVFNIMPKKBZ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 325.32, ALogP 1.83, HBA 7, HBD 3, PSA 108.48, QED 0.66
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(N)=O)NC(=O)[C@H](CO)NC(=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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)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: FUGSHQZKHLZENV-DIDCNYRSSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 5834.64
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)cc(N)c3c2CCO3)n2cnnc12
InChIKey: ZNWQTGPXZCEXRZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.41, ALogP 2.76, HBA 8, HBD 2, PSA 103.25, QED 0.52
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1
InChIKey: PTAICQISDXNNOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 134.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.87, ALogP 2.99, HBA 5, HBD 2, PSA 110.84, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: RURLVZLUHAXNGH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.47, ALogP 4.2, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): Nc1nccn2c([C@H]3CN4C(=O)OC[C@@H]4CO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: GRZIDHDGMWINAQ-DLBZAZTESA-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 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 539.47, ALogP 3.54, HBA 9, HBD 2, PSA 136.97, QED 0.4
Compound (SMILES): CCCCC(C)Oc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: MVZOUQZBCWNDGR-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.51, ALogP 4.6, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N2)NC1=O
InChIKey: ZLONTHJBFIAWQI-DQJPWBRISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3beta2 expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced channel current response at -70 mV holding potential by two-electrode voltage-clamp assay
Measurement: IC50 = 68.22 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1614.89
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: GKLOQGGYHKLMHI-CZIZESTLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 546.67, ALogP 7.53, HBA 4, HBD 0, PSA 59.08, QED 0.21
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)cc(C)c1C(=O)O
InChIKey: CEVZJLUWJYZXMS-INIZCTEOSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.55, ALogP 6.99, HBA 3, HBD 2, PSA 86.29, QED 0.29
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: IKMVYJBWZFVOES-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 311.35, ALogP 4.17, HBA 3, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4COC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: JUIBQOCVRBTFGW-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 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 642.68, ALogP 4.5, HBA 8, HBD 2, PSA 137.4, QED 0.26
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AUVXHAYEWAWVGY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 468.54, ALogP 2.02, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(C(C)(C)C)cc1
InChIKey: YZOJFEPZEVKWPV-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 623.81, ALogP 5.71, HBA 10, HBD 2, PSA 113.33, QED 0.25
Compound (SMILES): Cc1cncc(Cl)c1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1
InChIKey: IRRIFPAQELYTCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 465, ALogP 3.17, HBA 7, HBD 0, PSA 83.47, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1.589 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3c3ccc(Cl)cc3)c2c1
InChIKey: ABBCYQQESSTZER-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human full-length recombinant N-terminal His-tagged BRD4 (2 to 1362 residues) expressed in Sf9 cells using histone H4 peptide containing acetylated lysine residues as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Alphascreen assay based TR-FRET analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 559.07, ALogP 5.77, HBA 9, HBD 1, PSA 102.33, QED 0.28
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1
InChIKey: ZKCUEAJARGYWOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.38, ALogP 2.43, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5c(-c6cccnc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: TYJVFAZEJOBPMN-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 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)c(C)s1
InChIKey: PWOYJWWMFLHBKQ-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 660.82, ALogP 6.49, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): Cc1ccc(C2=N/C(=C/c3ccc(Cl)cc3)C(=O)NN2C(=O)Cc2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: MNWJWKDCHCZKMV-LFVJCYFKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 633.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 578.03, ALogP 4.28, HBA 7, HBD 2, PSA 125.34, QED 0.3
Compound (SMILES): CC(C)(C)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: YPUUKVINJSRXQN-OAQYLSRUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 514.59, ALogP 5.12, HBA 10, HBD 3, PSA 135.29, QED 0.29
Compound (SMILES): O=C1NC(=O)C2(CN(Cc3ccc4c(c3)CCc3c(-c5noc(-c6ccccc6)c5C(F)(F)F)noc3-4)C2)N1
InChIKey: OZBIIIQNDSRDPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 535.48, ALogP 4.17, HBA 7, HBD 2, PSA 113.5, QED 0.38
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(Cl)n3)oc12
InChIKey: ZHLBWVHAQORONZ-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.37
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc[nH]2)cc1
InChIKey: WIPSEHBEIXRYRO-TYHBVVQBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 652.76, ALogP 5.05, HBA 7, HBD 4, PSA 153.51, QED 0.1
Compound (SMILES): CCCOC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: ISFPFYFKBDGMRO-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.43, ALogP 3.06, HBA 8, HBD 0, PSA 92.02, QED 0.58
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4[nH]ncc4c3)oc12
InChIKey: IFXZYCZEKZUTRB-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.41, ALogP 4.52, HBA 6, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2c(=O)n1-c1ccccc1
InChIKey: IYXVIZFMCZGPTG-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.3, ALogP 5.15, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: FGRUWACXISNBRQ-HFRJFDJDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 2832.2
Compound (SMILES): N#Cc1cnccc1N1CCN(C(=O)CCCc2cccc3ncccc23)CC1
InChIKey: WCNWFXCXCFAMTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.47, ALogP 3.17, HBA 5, HBD 0, PSA 73.12, QED 0.67
Compound (SMILES): CO[C@@H]1[C@H](NC(=O)C(=O)c2c[nH]c3ccccc23)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: JKKRYWFJENRSKQ-IJZAQJEPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 623.67, ALogP 5.62, HBA 7, HBD 3, PSA 119.38, QED 0.17
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: KJIHGHNPMRWLQO-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1177.79
Compound (SMILES): Cc1cccnc1CNC(=O)c1c(N)nc(-c2ccco2)nc1OCCF
InChIKey: RALRYJLRCWEZLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine A1 receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.37, ALogP 2.3, HBA 7, HBD 2, PSA 116.16, QED 0.65
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3oc4ccccc4c(=O)c3c2)C1
InChIKey: ULETXKLQEAYDAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.5, ALogP 5.23, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: BCFDVKOJXXCTFO-RPWUZVMVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 23610 nM (pChEMBL 4.630000114440918)
Descriptors: MW 507.65, ALogP 5.3, HBA 5, HBD 2, PSA 101.88, QED 0.38
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIKey: AAYMLFXVNGDTKW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me1 substrate by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.5, ALogP 3.22, HBA 6, HBD 1, PSA 87.94, QED 0.73
Compound (SMILES): CS(=O)(=O)NC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: GUDXLGCTHDABJB-SECBINFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.31, ALogP 0.4, HBA 5, HBD 3, PSA 110.52, QED 0.69
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc21
InChIKey: MIDQPNSXCMMZSS-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)C1(O)O
InChIKey: KWUIGWLZVAPWQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 223.14, ALogP -0.35, HBA 6, HBD 2, PSA 117.74, QED 0.29
Compound (SMILES): CC(O)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: ZAVZGJSCNDJOBN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 4339 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.19, ALogP 1.85, HBA 8, HBD 4, PSA 163.2, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1.[Na+]
InChIKey: WAKHFOPCGSSCQD-UHFFFAOYSA-M
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK measured at interval of 1 to 2 mins for 30 to 40 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.98, ALogP 4.71, HBA 7, HBD 2, PSA 98.66, QED 0.38
Compound (SMILES): CC(O)c1nccn1CCc1ccc(C#Cc2ccccc2)cc1
InChIKey: XMPAWNVELJQJNW-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 316.4, ALogP 3.58, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCN4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XBZNEOXUXMGKFD-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 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 637.73, ALogP 4.61, HBA 8, HBD 2, PSA 131.41, QED 0.26
Compound (SMILES): O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIKey: BLSNYSFLZAWBIV-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human His-tagged USP7 (208 to 560 residues) expressed in Hi-five Sf9 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 533.49, ALogP 2.31, HBA 9, HBD 1, PSA 111.07, QED 0.37
Compound (SMILES): COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2F)ccn1
InChIKey: UUQDDXDMQVZAIN-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.4, ALogP 4.19, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)NCC1CCCO1)C1CCCC1
InChIKey: JDGUPLBUZUNGHY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 424.34, ALogP 3.42, HBA 3, HBD 3, PSA 79.46, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc(F)c1
InChIKey: ZDNNKRRFVVRKFL-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 = 101 nM (pChEMBL 7)
Descriptors: MW 293.26, ALogP 2.18, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): O=C(Nc1cc(F)c(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: GIWMAACCICFCDQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.2, ALogP 5.15, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): COc1cc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)ccc1O
InChIKey: FUMLPQLWUARUQQ-FNORWQNLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 355.35, ALogP 2.38, HBA 6, HBD 2, PSA 96.3, QED 0.48
Compound (SMILES): COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCN1CCOCC1
InChIKey: VBABZDLFBGSOJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 537.58, ALogP 3.96, HBA 8, HBD 2, PSA 114.91, QED 0.34
Compound (SMILES): CN1CCC(NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)CC1
InChIKey: IHRCFUDNMXTGNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 458.98, ALogP 4.06, HBA 6, HBD 3, PSA 91.29, QED 0.54
Compound (SMILES): Cc1c(CO)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: HBIJTIGLVRIEFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.42, ALogP 1.5, HBA 9, HBD 3, PSA 130.15, QED 0.56
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(C=O)cc1
InChIKey: GDFMANXRJVPJAJ-YHYXMXQVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Binding affinity to recombinant mouse C-terminal polyHis-tagged PDL1 extracellular domain (Met1 to Thr238 residues) expressed in HEK293 cells by isothermal titration calorimetry
Measurement: Kd = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 434.49, ALogP 5.28, HBA 6, HBD 0, PSA 63.22, QED 0.32
Compound (SMILES): C[C@@H](CN1CCOC2(CC2)C1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: KRMYTTARDLAPFX-NRFANRHFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 546.69, ALogP 4.83, HBA 8, HBD 0, PSA 64.38, QED 0.34
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(CN)cc1
InChIKey: GESBEDAZDXKNGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in HEK293/T17 cells pre-incubated for 10 mins before Ac-GAK(Ac)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.45, ALogP 3.1, HBA 4, HBD 4, PSA 107.69, QED 0.42
Compound (SMILES): CN(C)CCN1CCN(Cc2cc(Nc3c4ccc(Cl)cc4nc4ccc(O)cc34)ccc2O)CC1
InChIKey: BQWNIOWWZCEWFX-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Binding affinity to His-tagged human ERCC1-XPF expressed in Escherichia coli BL21 (DE3) cells by steady-state fluorescence assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.05, ALogP 4.88, HBA 7, HBD 3, PSA 75.1, QED 0.24
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
InChIKey: CMZPZHKQYHIDFV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.42, ALogP 1.6, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccccc1
InChIKey: VOXWZAQFSMLYCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 499.57, ALogP 2.86, HBA 8, HBD 1, PSA 118.72, QED 0.41
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: JUMJODAYGHYIAH-CPJLOUKISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 505.56, ALogP 4.93, HBA 5, HBD 2, PSA 56.42, QED 0.43
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: CFBJUOPGKREQBF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 367.33, ALogP 3.02, HBA 5, HBD 1, PSA 75.55, QED 0.88
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)ccc2OC)[nH]1
InChIKey: HOFXGVRUBPUUSI-RPWUZVMVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 512.67, ALogP 5.43, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC1(F)CC1
InChIKey: PHBYNJGKPFJBPE-NSYGIPOTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 466.58, ALogP 4.25, HBA 5, HBD 2, PSA 60.08, QED 0.52
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(O)cccc2O1
InChIKey: HEOLZYAUVLBZIB-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Cc1cc([C@H](C)NC(=O)Cn2nc3cccnn3c2=O)ccc1Cl
InChIKey: CBSRCOWJIKIQHY-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: CMXYMOWDNOBGHN-ZXVVBBHZSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.39, ALogP 3.82, HBA 6, HBD 5, PSA 137.04, QED 0.11
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]nc(C(=O)O)c4c3)CC1)O2
InChIKey: LRGQDWBQCYMEKS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.48, ALogP 2.85, HBA 7, HBD 2, PSA 130.41, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccccc1
InChIKey: KDSGALRBUUYBMG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 523.62, ALogP 3.1, HBA 8, HBD 1, PSA 121.8, QED 0.47
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)NC(=O)CS5)CO3)c2c1
InChIKey: RXPOVSSVBGRCOL-WVQHILGCSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase-4 assessed as reduction in decatenation of kinetoplast DNA agarose gel electrophoresis method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.56, ALogP 3.39, HBA 7, HBD 2, PSA 98.78, QED 0.56
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccn2)CC1
InChIKey: CJIJWFWCMIPCCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation levels incubated for 15 mins by Alphalisa assay
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.93, ALogP 4.2, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: HRLIDJUBFHSDTG-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 612.69, ALogP 5.55, HBA 7, HBD 4, PSA 158.41, QED 0.16
Compound (SMILES): Cc1nnc(-c2ncn3ccc(Nc4nccc(-c5cc(CN(C)C)n(C)n5)n4)cc23)o1
InChIKey: QOLOXSFXBYKHAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 430.48, ALogP 2.69, HBA 11, HBD 1, PSA 115.09, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: KCLGAJOXUHOGGN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 420.21, ALogP 5.01, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Fc1c(Nc2ncnc3cc4c(cc23)OCCO4)cccc1C(F)(F)F
InChIKey: CZFKRMGQEUSPRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.29, ALogP 4.3, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(NS(C)(=O)=O)cc2)c1)N(O)C(N)=O
InChIKey: YBJPMSWWCYFIST-TUHVGIAZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.64, ALogP 3.52, HBA 5, HBD 4, PSA 141.83, QED 0.19
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
InChIKey: HWEQZXCORSHBDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 371.49, ALogP 3.44, HBA 7, HBD 2, PSA 71.54, QED 0.65
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2cccc(Cl)c2)CC1
InChIKey: OALXERINAPMGOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59