lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(C(F)(F)F)c5)c4)no3)cc2)cc1
InChIKey: FULOHEPOUVIBNZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 611.62, ALogP 7.8, HBA 7, HBD 2, PSA 110.01, QED 0.18
Compound (SMILES): C=C(C)c1cn(-c2cc(F)ccc2C)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12
InChIKey: BMBPKSTXLXBYNF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH (30 to 390 residues) expressed in Escherichia coli using dihydroorotate as substrate and CoQ10 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.249 nM (pChEMBL 9.600000381469727)
Descriptors: MW 452.46, ALogP 3.47, HBA 7, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): COc1c(Oc2cc(C(F)(F)F)c(C)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIKey: WPCRGRQWGLNVSK-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells applied electrical stimulus 10 Hz for 10 seconds measuring relaxation to the resting state followed by post stimulation by E-VIPR Assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 565.37, ALogP 5.74, HBA 6, HBD 2, PSA 112.77, QED 0.35
Compound (SMILES): Cc1ccc(/N=N/c2cc3ccccc3c(C=O)c2O)cc1S(N)(=O)=O
InChIKey: KDDFJLNFZVDNAA-QZQOTICOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 369.4, ALogP 3.73, HBA 6, HBD 2, PSA 122.18, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCNC(=S)Nc4ccc(N=C=S)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZAGUISRKYNLBSC-VBHAUSMQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 614.8, ALogP 3.69, HBA 12, HBD 6, PSA 161.97, QED 0.08
Compound (SMILES): Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1C(C)(C)O)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIKey: VFXXOVBXWCAOES-LHAPQZOASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR transfected in human HepG2 cells co-transfected with CYP3A4-Luc plasmid incubated for overnight by luciferase reporter gene assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 701.88, ALogP 8.61, HBA 8, HBD 2, PSA 105.76, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: MYCJSJDICNIQRY-WFGGJUAMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.26
Compound (SMILES): O=S(=O)(c1ccccc1O)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: WAKCLPVYMMQVEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 21.33 nM (pChEMBL 7.670000076293945)
Descriptors: MW 534.64, ALogP -0.33, HBA 12, HBD 2, PSA 136.49, QED 0.46
Compound (SMILES): O=C1NC(=O)C(=Cc2c(OCc3ccccc3F)ccc3ccccc23)C(=O)N1
InChIKey: XAESRBGDDLTENX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 390.37, ALogP 3.31, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)cc(F)cc3[nH]2)cc1
InChIKey: LDDLTYRWKPOINW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.49, ALogP 4.19, HBA 6, HBD 3, PSA 109.52, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@H]2CCCCO2)C1
InChIKey: MIEKMBXYJOVXKP-ZMXFDXOUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 488.56, ALogP 5.27, HBA 5, HBD 0, PSA 60.89, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CBr
InChIKey: KXLZSKTVZMRRCY-RBUKOAKNSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.45, ALogP 4.7, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): O=[N+]([O-])CC(c1cccc(N2CCCC2)c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: AJZCXWHHDKCQHZ-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 beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 5.84, HBA 3, HBD 1, PSA 62.17, QED 0.32
Compound (SMILES): CC(=O)OCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1
InChIKey: XYPUWRGAZUOXMX-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 436.23, ALogP 0.95, HBA 6, HBD 2, PSA 114.04, QED 0.52
Compound (SMILES): C[C@@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CCN1C
InChIKey: PBIHUJJOAREIRG-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 337.85, ALogP 5.17, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cccc(Br)c2)N1
InChIKey: VMAJERDVFCRXCW-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 329.22, ALogP 2.01, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)nc2)cc1
InChIKey: RCIYLIQKUICBRR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.52, ALogP 5.44, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CC5)nccc4c3)n[nH]c2c1
InChIKey: SUGNFYVNOSXJEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 301.35, ALogP 4.13, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUTDCUZFUNETNA-DYQRJDKPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 3533.99
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1cccs1
InChIKey: SOZQYEAKFLBWCU-SFHVURJKSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding Assay : Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 nM of radiolabeled [3H]-Gabapentin in assay buffer containing Hepes-KOH 10 mM, pH 7.4.NSB (non specific binding) was measured by adding 10 μM pregabalin. The binding of the test compound was measured in five different concentrations. After 60 min incubation at 27° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.Readings were performed in a Trilux 1450 Microbeta radioactive counter (Perkin Elmer).
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 373.52, ALogP 3.15, HBA 5, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: HUAGSKZSJRBBRA-LQDVMPOASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 393.45, ALogP 2.31, HBA 9, HBD 2, PSA 116.06, QED 0.74
Compound (SMILES): NNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: GJFYUNZYSZQCNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 477.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 414.88, ALogP 2.67, HBA 7, HBD 3, PSA 128.92, QED 0.35
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: ZEOFZXKTLBPCSM-LOTVNLSASA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 4517.27
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)N[C@@H]3CCOC3)c2)c1)Nc1ccccc1Cl
InChIKey: NDXBTYNWEFNKOR-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.91, ALogP 3.75, HBA 6, HBD 3, PSA 97.28, QED 0.57
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccc(-c3cnn(C)c3)cn2)n1
InChIKey: UGYQTYPQRDQSIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.45, ALogP 3.36, HBA 8, HBD 2, PSA 115.44, QED 0.53
Compound (SMILES): [N-]=[N+]=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: QFKZKDOBWVGERZ-LRGKAINGSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.25, ALogP 0.06, HBA 7, HBD 5, PSA 185.08, QED 0.14
Compound (SMILES): N#Cc1nn(C(=O)C2CC2)c2ccncc12
InChIKey: DHYXAKZNFKQCOW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 212.21, ALogP 1.35, HBA 5, HBD 0, PSA 71.57, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc(Cc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1
InChIKey: YEVNJKBZDRFUJQ-FQEVSTJZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.52, ALogP 3.76, HBA 6, HBD 1, PSA 109.88, QED 0.56
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: ZADWYQQTLUNDSU-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 423.41, ALogP 4.47, HBA 6, HBD 3, PSA 116.26, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3CCOC[C@H]3C)n2)C[C@H](C)O1
InChIKey: UQPVPZKLCRFYOR-UPJWGTAASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): Fc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(Br)ccc23)cc1F
InChIKey: COMIVWVCGWTZMY-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.28, ALogP 6.58, HBA 3, HBD 1, PSA 37.81, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccc(OC)c1
InChIKey: UTIZQJLALOGMDO-ZKWNWVNESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 423.64, ALogP 7.46, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1Cl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: PUJWVMSDMGMHSP-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
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 504.8, ALogP 6.1, HBA 4, HBD 0, PSA 66.69, QED 0.31
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccn2)CC1
InChIKey: ZMEGJWWPDKBOER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.86, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: FBPUANKJNYQMPJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 570.04, ALogP 7.21, HBA 6, HBD 1, PSA 80.73, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO
InChIKey: SANOGYRQVRXBRO-IVQJCJPDSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 1143.9 nM (pChEMBL 5.940000057220459)
Descriptors: MW 616.73, ALogP 4.67, HBA 11, HBD 4, PSA 161.27, QED 0.1
Compound (SMILES): COc1ccc(COc2cc(N)nc(N)n2)cc1
InChIKey: VHXVBYKGASDKAT-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.23, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1ccc(CSc2nc3nc(C)cc(Nc4ccc(F)cc4)n3n2)cc1
InChIKey: AXUONLCNUVGQER-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 395.46, ALogP 4.62, HBA 7, HBD 1, PSA 64.34, QED 0.48
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIKey: OLOGRHLRZXKPOT-AWEZNQCLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 454.98, ALogP 3.98, HBA 6, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): COCCOc1nc2c(c(NC(C)C)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: BROQZESEKQCKQC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.53, ALogP 3.06, HBA 8, HBD 3, PSA 117.04, QED 0.53
Compound (SMILES): COc1ccc(-c2cn3c(=O)[nH]cc(-c4ccc(OC)cc4)c3n2)cc1
InChIKey: DKUADPFUGUESED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.37, ALogP 3.37, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): CC(=O)c1ccc(N2CCC(NC(=O)NC34CC5CC(CC(C5)O3)C4)CC2)cc1
InChIKey: ANIRZEGMCDMRKU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human 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 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 397.52, ALogP 3.46, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCCC4)CC3=O)cc2n1
InChIKey: CJOAMQSARNBSBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 545.71, ALogP 4.02, HBA 9, HBD 0, PSA 79.62, QED 0.36
Compound (SMILES): C=CC(=O)N1CCN(Cc2cc3nc(-n4c(CC)nc5ccccc54)nc(N4CCOCC4)c3s2)C(=O)C1
InChIKey: YXSZPLOVQSXEQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 531.64, ALogP 2.79, HBA 9, HBD 0, PSA 96.69, QED 0.35
Compound (SMILES): c1ccc(CN2CCN(CC3Cc4ccccc4O3)CC2)cc1
InChIKey: BICWUZDDTDRSJC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 2.81, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: FOAOMODSQTYPSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 189.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 571.71, ALogP 4.16, HBA 9, HBD 4, PSA 144.15, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HPOVPKGLXYYHAH-SKXNPELXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 4926.66
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(Oc3ccc4ccccc4c3Br)c(Cl)c2)c1
InChIKey: PKELQZPRQSHNIM-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.79, ALogP 7.32, HBA 4, HBD 1, PSA 56.79, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(/C=C/c4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BLUORUUGUNHQIW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.64, ALogP 5.44, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)C1CCCC1
InChIKey: WDQXVQHXCAXDQP-XNIJJKJLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 541.82, ALogP 0.81, HBA 11, HBD 5, PSA 200.59, QED 0.23
Compound (SMILES): O=C(O)CNc1nc(N2CC[C@H](O)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: WNSFVEBGUPIMNP-HNNXBMFYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.47, ALogP 2.62, HBA 7, HBD 4, PSA 114.79, QED 0.49
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2C
InChIKey: JEFMQUGPIHSKAS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 620.09, ALogP 5.77, HBA 4, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): CC(C)(C)/C=C/c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: GOLPRMYLOHXAMC-ZHACJKMWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 612.72, ALogP 6.22, HBA 7, HBD 2, PSA 128.17, QED 0.23
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccccc3)C2)CC1
InChIKey: YXYVNJXYQMACDG-UKILVPOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 556.55, ALogP 5.14, HBA 3, HBD 1, PSA 60.85, QED 0.53
Compound (SMILES): CCOc1ccc(Nc2n[nH]c(NC(=O)c3ccccc3)n2)cc1
InChIKey: HPQVPAPOFNYTQJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.36, ALogP 3.2, HBA 5, HBD 3, PSA 91.93, QED 0.65
Compound (SMILES): O=C1NN=C2CN(C(=O)C3(c4ccccc4)CC3)Cc3[nH]c4cc(F)cc1c4c32
InChIKey: SSHFBIALDVUJEM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O2
Measurement: EC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.4, ALogP 2.83, HBA 3, HBD 2, PSA 77.56, QED 0.71
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cncc(O)c3)CC2)cc1
InChIKey: NIMLENUAKZSSQY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.43, ALogP 3.65, HBA 4, HBD 1, PSA 70.5, QED 0.85
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2cccc(OC)c2)cc1
InChIKey: PKWKINMZSJOFKI-VWEDRDCMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 724.81, ALogP 4.75, HBA 9, HBD 4, PSA 182.14, QED 0.09
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: BLLLGXCCVZNDDO-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.6, ALogP 2.87, HBA 6, HBD 4, PSA 108.14, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: BSBONFUMRLZXNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) by enzymatic assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 360.82, ALogP 3.82, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: IKKOTZMFEYXSSB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 397.84, ALogP 4.97, HBA 3, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1OCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIKey: ZCFFDDTZRHTZHF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.35, ALogP 2.39, HBA 6, HBD 2, PSA 110.1, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AIKSVZJELWOPOX-BWGWSLMYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 5929.91
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: URHQFIKNWRKBRG-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 368.44, ALogP 4.28, HBA 4, HBD 3, PSA 82.28, QED 0.43
Compound (SMILES): Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: LZIKVHXLVMNROK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 632.76, ALogP 5.79, HBA 8, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC(C)C)CC3)nc12
InChIKey: FNNGLFCJIULNSC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.43, ALogP 3.06, HBA 8, HBD 0, PSA 92.02, QED 0.6
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(OCCO)c3)nc21)NO
InChIKey: XLNAEGUPIHAXQI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 484.56, ALogP 2.16, HBA 10, HBD 3, PSA 134.86, QED 0.2
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3n2)c1
InChIKey: QRSOGBZSEGOUSD-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.52, ALogP 5.36, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccc4Cl)CC3)cc2C1=O
InChIKey: QIMOBLHMKZLPIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 391.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 413.95, ALogP 3.56, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIKey: LGDFMQYYSVNPIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 40 mins by HTRF assay
Measurement: IC50 = 111.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 644.78, ALogP 5.37, HBA 11, HBD 2, PSA 109.67, QED 0.17
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(F)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: AHVUNPDUKVXUJI-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human 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 366.75, ALogP 2.31, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC(C)C)c23)c1
InChIKey: QRJKAQZHNICDSB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 510.64, ALogP 5.2, HBA 6, HBD 2, PSA 86.38, QED 0.32
Compound (SMILES): COc1c(OCCN2CCN(C)CC2)cc2oc3cc(OCCN4CCN(C)CC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: VHNJRGLVGSSPLA-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 662.87, ALogP 4.93, HBA 10, HBD 1, PSA 91.09, QED 0.2
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(OC)c3)c(=O)n(C)c2n1
InChIKey: KZGOHFREJPYORJ-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human tagged FGFR2 using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 1.49, HBA 9, HBD 2, PSA 116.6, QED 0.52
Compound (SMILES): COc1ccc(OCCNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: GCGYVRDXSGMVJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 455.36, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CCCCC[C@](C)(CO)Nc1nc(N)nc2cccnc12
InChIKey: KHLLPJKKQUEQMJ-OAHLLOKOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.38, ALogP 2.35, HBA 6, HBD 3, PSA 96.95, QED 0.68
Compound (SMILES): COc1c(C)n(-c2ccc(S(=O)(=O)N3CCN(C4CCC4)CC3)cc2)ccc1=O
InChIKey: VHVGTMMYDHCXSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 35.81 nM (pChEMBL 7.449999809265137)
Descriptors: MW 417.53, ALogP 2.01, HBA 6, HBD 0, PSA 71.85, QED 0.74
Compound (SMILES): N#Cc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: AHNPIQKMSCPRDA-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 534.65, ALogP 5.63, HBA 6, HBD 3, PSA 123.56, QED 0.2
Compound (SMILES): Cc1ccccc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: WKYVRHSREOYIFK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.58, ALogP 4.61, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(C)ncn1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: YDUVHHWWVOQIFU-HMMYKYKNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.54, ALogP 6.22, HBA 5, HBD 1, PSA 77.49, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: LSPSFOREHMRNGC-AYOQOUSVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 543.64, ALogP 0.47, HBA 9, HBD 5, PSA 189.39, QED 0.15
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(-c2cnccn2)oc1=O
InChIKey: MNKCMOGZSAXDNK-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 338.37, ALogP 2.48, HBA 6, HBD 1, PSA 90.02, QED 0.7
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)c(F)c1
InChIKey: AXXNBSKROWNMJJ-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 447.49, ALogP 3.63, HBA 5, HBD 2, PSA 89.15, QED 0.6
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Oc1c2occc2cc2ccc(=O)oc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QVBTWCGJBTVUBB-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 649.68, ALogP 4.85, HBA 10, HBD 2, PSA 182.43, QED 0.11
Compound (SMILES): CN1CCNCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIKey: PDUPJNVSFYJINX-NRFANRHFSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.59, ALogP 2.86, HBA 8, HBD 1, PSA 78.24, QED 0.56
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cnccn2)CC1
InChIKey: PCQQITDIAVWGLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.85, ALogP 2.88, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): NC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCC[C@H](N)C(=O)N[C@@H](Cc2ccc(F)cc2)CC(=O)N1
InChIKey: GJJTWAFBWKFYRF-FKBYEOEOSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant full length human IRAP expressed in HEK293T cells assessed as substrate cleavage using Leu-MCA as substrate by fluorogenic assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 561.71, ALogP 1.18, HBA 7, HBD 5, PSA 156.41, QED 0.32
Compound (SMILES): Cc1ccc(/N=N/c2c(O)ccc3ccccc23)cc1S(N)(=O)=O
InChIKey: OFFTZBJTOYWLAJ-FMQUCBEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 45020 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.39, ALogP 3.92, HBA 5, HBD 2, PSA 105.11, QED 0.71
Compound (SMILES): CC1COCCN1c1cccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n12
InChIKey: MIFSOXJNKMMPPT-KZUDCZAMSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human 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 447.9, ALogP 2.39, HBA 7, HBD 1, PSA 80.87, QED 0.65
Compound (SMILES): CCOc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc([N+](=O)[O-])c1O
InChIKey: ZWOXPJCXGIDLNM-JYRVWZFOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 385.33, ALogP 2.88, HBA 8, HBD 1, PSA 125.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N(Cc2ncc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: CWOAWEHYVGDKOS-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 640.59, ALogP 4.62, HBA 7, HBD 2, PSA 141, QED 0.21
Compound (SMILES): N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Br)cc1
InChIKey: YGOFDHQRQMQMLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 395.22, ALogP 2.18, HBA 6, HBD 1, PSA 93.81, QED 0.68
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CCCCC(=O)O
InChIKey: WYZJXNDOQPHHKZ-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 461.58, ALogP 3.94, HBA 4, HBD 2, PSA 89.95, QED 0.54