lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(=O)NC)n2)cc1)N1CCOCC1
InChIKey: ISIFJOGLNBZMQC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assessed as reduction in autophosphorylation after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 555.53, ALogP 4.29, HBA 10, HBD 3, PSA 160.85, QED 0.18
Compound (SMILES): COCCOc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: RBZOPZCKYCVTKW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 603.72, ALogP 4.91, HBA 10, HBD 1, PSA 133.36, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIKey: VQVPZQSSNYRPQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 3678 nM (pChEMBL 5.429999828338623)
Descriptors: MW 266.37, ALogP 3.59, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): O=C(CCCCCc1cccc(I)c1)N1CCOC1=O
InChIKey: DNHUNXKGFSEJJS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 387.22, ALogP 3.37, HBA 3, HBD 0, PSA 46.61, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(SNC3CC(C)CCC3C(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: XMAGIMLIRKXFHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 707.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.68, ALogP 7.48, HBA 4, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): C[C@H](O)[C@@H](CSc1ccccc1)n1cnc2c(N)ncnc21
InChIKey: WXANGWYUXSCMOY-CMPLNLGQSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 315.4, ALogP 2.12, HBA 7, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cl)cc1)C(N)=O
InChIKey: HYFKQJCFRANGAV-GJZGRUSLSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of human KLK6 expressed in baculovirus/insect cell line system using Abz-KLRSSKQ-EDDnp substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.93, ALogP 0.72, HBA 4, HBD 6, PSA 163.19, QED 0.17
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2cccc(F)c2)c(-c2ccccc2)c1Br
InChIKey: DTSACWGHSIJGNU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.33, ALogP 6.31, HBA 4, HBD 1, PSA 56.15, QED 0.28
Compound (SMILES): COC(=O)N1CCCOc2cc3cc(ccc3cc2OC)[C@]2(OC)C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OCC1
InChIKey: GOWPHUBXGVKBFH-VJWLJVAUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 841.98, ALogP 3.18, HBA 12, HBD 3, PSA 208.21, QED 0.35
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(Cl)s3)cc21
InChIKey: QRWURIWWBKIGEH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 319.82, ALogP 3.51, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC1=O
InChIKey: POLJNYIJVUVTCT-NPTFYBNASA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1890.16
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4ccc(F)cc4)C3)c(N)c2c1C
InChIKey: BALHCUKTUUNTSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.43, ALogP 3.27, HBA 5, HBD 1, PSA 72.11, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3cccc(Cl)c3)CC1)C2
InChIKey: FOUPEVPTFDMMLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.95, ALogP 3.06, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CCCCC1
InChIKey: PEAIAQIDLBELBZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 485.53, ALogP 3.18, HBA 8, HBD 1, PSA 111.3, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)Nc5cccc(OC)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: YMQILEPZVWXOOS-FPXNKKITSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)CC2)CC1
InChIKey: QYPYPGAQNSLSMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 445.52, ALogP 1.83, HBA 6, HBD 0, PSA 97.61, QED 0.72
Compound (SMILES): O=C(CN(Cc1cccc(O)c1F)Cc1cccc(O)c1F)NO
InChIKey: JVKHCYOWGLMYFL-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 2905 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.31, ALogP 1.88, HBA 5, HBD 4, PSA 93.03, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: XDQGJVAHXLJJMY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 475.41, ALogP 4.44, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(OC(=O)/C=C/c1ccccc1)C(=O)O2
InChIKey: LHNUANFSLSKZEL-ONZJXSQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 488.54, ALogP 4.8, HBA 7, HBD 0, PSA 92.04, QED 0.26
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cccc(Cl)c2)CC1
InChIKey: JJMCGARPVHHMKL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.86, ALogP 4.01, HBA 4, HBD 3, PSA 116.17, QED 0.55
Compound (SMILES): COc1cc(Nc2nccc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)n2)cc(OC)c1OC
InChIKey: CEKJVVSYRQPBIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 526.64, ALogP 6.77, HBA 7, HBD 2, PSA 94.6, QED 0.26
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)cc2)nc1C
InChIKey: IHRNMPJNIJVEKQ-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 535.69, ALogP 6.04, HBA 6, HBD 2, PSA 89.03, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RQCWCCUAQKMWGM-GJOOVXBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 902.03, ALogP 0.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): O[C@@H]1[C@H](O)CN[C@H]1Cn1cc(-c2ccccc2)nn1
InChIKey: ALYWSXSJHQVCSB-XQQFMLRXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition measured after 30 mins by fluorescence spectroscopic method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 260.3, ALogP -0.36, HBA 6, HBD 3, PSA 83.2, QED 0.7
Compound (SMILES): CCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1
InChIKey: FLCRNHXYWYBSPE-CYBMUJFWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.4, ALogP 1.51, HBA 6, HBD 3, PSA 121.11, QED 0.25
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3Br)ccc21
InChIKey: KDZRPPOZLQJESQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 540.43, ALogP 4.78, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UYGZJDPPAORFHR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 510.53, ALogP 1.05, HBA 11, HBD 1, PSA 127.6, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1CO
InChIKey: TWWACKYYMCKTMP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.47, ALogP 4.9, HBA 5, HBD 2, PSA 76.38, QED 0.38
Compound (SMILES): Cc1cn(CN2CCN(CCc3ccccc3)CC2)c2ccccc12
InChIKey: AEYSRYMQRKDECJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 333.48, ALogP 3.77, HBA 3, HBD 0, PSA 11.41, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1
InChIKey: JSFGGWBJZGWYEV-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.87, ALogP 3.64, HBA 4, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccccc4)nc3C2)c1
InChIKey: YDEWBMPAQSXMRD-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.53, ALogP 4.54, HBA 6, HBD 0, PSA 81.5, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: HWCVTYJVEWESOJ-XREWKEJESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin incubated for 5 mins using BAPNA as substrate by colorimetric assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 2892.33
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccccc1
InChIKey: DACJEJDIMJTGSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 89350 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.44, ALogP 4.09, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2cc(OC(F)(F)F)ccc2Cl)cc1)c1c(F)cccc1F
InChIKey: WBKHLOJCWLYTDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.76, ALogP 6.44, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5ccccc5s4)nc(N4CCOCC4)nc32)c1
InChIKey: HQGZDKFZXRWVSI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.53, ALogP 4.01, HBA 9, HBD 1, PSA 80.99, QED 0.42
Compound (SMILES): Fc1cccc(-c2noc3c2CCNCC3)c1
InChIKey: ZTTZUFKHTFZPNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: UYWDDAKIGJTMMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.58, ALogP 2.63, HBA 10, HBD 2, PSA 101.61, QED 0.37
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)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](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: RYNMKLXXCXVVSR-JCIVFVLUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1833.18
Compound (SMILES): Oc1ccccc1C1=N[C@@H]2CCC[C@@H]2S1
InChIKey: NPXMBXRWSICWRV-KOLCDFICSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.31, ALogP 2.81, HBA 3, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Oc2cccc(/C=C3\Cc4ccccc4C3=O)c2)cc1
InChIKey: KYKBEVNFPZXQIH-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 370.4, ALogP 4.74, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): COc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: POJLMBBTCFAYLE-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 285.35, ALogP 1.9, HBA 5, HBD 0, PSA 39.52, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)cc4)ccc3o2)cc1OC
InChIKey: CEJJHALSAPDYER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 388.42, ALogP 5.07, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)CCc4ccccc4)cc3)ccc2n1
InChIKey: NTPMHEPJBYJWRX-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 440.55, ALogP 3.7, HBA 6, HBD 4, PSA 118.95, QED 0.32
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CF)CC1
InChIKey: LEXHBKLOMBAPDX-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 656.75, ALogP 5.12, HBA 9, HBD 1, PSA 93.32, QED 0.25
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: GDVPSBDSZDMMGR-UVMMSNCQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.6, ALogP 5.1, HBA 5, HBD 1, PSA 106.4, QED 0.35
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2[N+](=O)[O-])n1
InChIKey: NVGNQWINCGJSAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 470.92, ALogP 4.33, HBA 9, HBD 1, PSA 105.89, QED 0.4
Compound (SMILES): Nc1cc(OC2CN(C(=O)c3ccc(S(=O)(=O)F)cc3)C2)ccn1
InChIKey: KGUKDZKNHHDDJZ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.36, ALogP 1.23, HBA 6, HBD 1, PSA 102.59, QED 0.83
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: BWHYPALLKKLOIU-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.43, ALogP 3.97, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3c(c2)c(-c2ccccc2C)c[s+]3[O-])cc1
InChIKey: GRLHIHJTSFGYPR-DAJKIOHCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.59, ALogP 5.98, HBA 5, HBD 1, PSA 86.75, QED 0.23
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)n2)c(OC)c1
InChIKey: WKDOKJKUKSSFSB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.56, ALogP 3.87, HBA 10, HBD 2, PSA 128.22, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)c1
InChIKey: YOLJVFDRUKWAAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.32, ALogP 4.41, HBA 7, HBD 1, PSA 124.34, QED 0.41
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCC2(O)CCN(C(C)C)CC2)cc1
InChIKey: LTOUJPZHCMXJQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-R(-)-alpha-Methyl[imidazole-2.5(n)]histamine from human recombinant histamine H3 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.66, ALogP 5.06, HBA 5, HBD 1, PSA 53.66, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FDOGELGBCYXXNJ-ZVOIZXPYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 785, ALogP 0.59, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(OC(F)(F)F)cc3)cc2[nH]1)C(C)C
InChIKey: CSEJJKLTDIYEFX-CTSHUCBISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 916.02, ALogP 8.51, HBA 10, HBD 4, PSA 187.11, QED 0.09
Compound (SMILES): CCOC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: MVMAKMXCWDZYAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.84, ALogP 4.29, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): COc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: FUZTXRGOTFTDEX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.37, ALogP 4.55, HBA 6, HBD 1, PSA 69.41, QED 0.55
Compound (SMILES): Cc1nc2cnccc2n1C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3ccccc3)C2)CC1
InChIKey: PIIYSLZGCFLPDB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 590.6, ALogP 6.88, HBA 5, HBD 0, PSA 54.26, QED 0.24
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccnc2)C1=O
InChIKey: DUGBXPMNOYIDRO-MRXNPFEDSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.95, ALogP 1.85, HBA 6, HBD 2, PSA 99.16, QED 0.61
Compound (SMILES): O=C(c1cnc2c(F)cc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIKey: WAVFWLVVUQDRJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.52, ALogP 2.55, HBA 6, HBD 0, PSA 75.21, QED 0.66
Compound (SMILES): O=c1cccc2n1[C@@H]1C[C@H](C2)CN(CC(O)CCCc2ccccc2)C1
InChIKey: MCMLLYNXDSNKTO-PALXJHBUSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of FITC-MBM1 from menin (unknown origin) measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.48, ALogP 2.65, HBA 4, HBD 1, PSA 45.47, QED 0.87
Compound (SMILES): C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](F)C1
InChIKey: YTOUVESELJLHFC-RYUDHWBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.84, ALogP 2.24, HBA 7, HBD 3, PSA 103.76, QED 0.56
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3ccccc31)C2
InChIKey: FINZRTUQZUBKBD-ODAJSGAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 473.56, ALogP 4.74, HBA 7, HBD 1, PSA 93.26, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C
InChIKey: CDHYKNOGLCUYMN-CCEZHUSRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 612.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 581.72, ALogP 5.67, HBA 8, HBD 2, PSA 107.49, QED 0.17
Compound (SMILES): Cc1nn(C)c2nc(C(=O)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(F)(F)F)c12
InChIKey: RAJFRUMSYLLKIX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.2, ALogP 3.96, HBA 6, HBD 2, PSA 101.8, QED 0.58
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2cncc3[nH]ccc23)n1
InChIKey: DTTJKLNXNZAVSM-RNHBAAACSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.52, ALogP 2.91, HBA 7, HBD 2, PSA 107.85, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2CN2CCC(N3CCOCC3)CC2)cc2c1OCC2)C(=O)O
InChIKey: REDDAGLFCNGOMV-LJAQVGFWSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 739.92, ALogP 2.89, HBA 10, HBD 6, PSA 199.41, QED 0.08
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)N3CCc4ccccc43)cc2N1C1CC1
InChIKey: AFBFACBEVXHCIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 361.45, ALogP 3.22, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3ccc(F)cc3)cc(Cl)c12
InChIKey: UBPWHWKQICXBGV-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 361.76, ALogP 4.34, HBA 2, HBD 3, PSA 90.39, QED 0.63
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: PBPWQAQNGLEABM-ZRNVCZGZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 766.96, ALogP 4.61, HBA 9, HBD 3, PSA 169.44, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(OC/C(C)=C/CC/C(C)=C/CO)cc1O
InChIKey: HPGMIOLAFACUMI-SADFVUDUSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.41, ALogP 3.61, HBA 5, HBD 2, PSA 75.99, QED 0.53
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNC)C2)c1
InChIKey: HQNKORJDDYUHBN-DDAUYOFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.14, ALogP 5.13, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): COc1ccc(-c2cn(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIKey: ZCAIAGXSXHELJY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.41, ALogP 5.21, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3S(N)(=O)=O)nc3ccccc32)c1
InChIKey: UBPMPVSBYBDEFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.65, ALogP 3.27, HBA 8, HBD 2, PSA 141.22, QED 0.35
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OCCCC(F)(F)F)s1
InChIKey: FAPXBBUYLKCBNN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 529.61, ALogP 5.62, HBA 7, HBD 1, PSA 90.29, QED 0.34
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(F)c3)n2)cn1
InChIKey: PNAQMBCCITXUCG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 371.39, ALogP 2.85, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CCCCC3)nc2N(C)C1=O
InChIKey: FCMKRDBRBZALAL-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 538.57, ALogP 6.38, HBA 5, HBD 2, PSA 90.46, QED 0.39
Compound (SMILES): CC(C)N1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: ZJMBNXJFFNAENX-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.71, QED 0.73
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2F)cc(C(C)(C)S(C)(=O)=O)n1
InChIKey: HPMXVGXKAMXVCU-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.49, ALogP 1.76, HBA 8, HBD 1, PSA 111.3, QED 0.81
Compound (SMILES): CCOc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C
InChIKey: AKTTZWGLDIDSGC-KRWDZBQOSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as protein occupancy preincubated for 15 mins followed by ionomycin addition measured after 1 hr in presence of CaCl2 by RIBFA probe based SDS-PAGE analysis
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 480.54, ALogP 3, HBA 6, HBD 4, PSA 121.13, QED 0.2
Compound (SMILES): COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: KBLOYTAOLCDZTH-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.42, ALogP 5.11, HBA 4, HBD 2, PSA 68.82, QED 0.68
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCC(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: NBVMDUQUKXRIBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.56, ALogP 3.15, HBA 6, HBD 0, PSA 94.37, QED 0.7
Compound (SMILES): CCn1cc(NC(=O)Cn2ccc3ccccc32)cn1
InChIKey: LTNGAQZOTVTKOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 268.32, ALogP 2.5, HBA 4, HBD 1, PSA 51.85, QED 0.79
Compound (SMILES): CC(c1ccc(Br)cc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LYQFYKNKUAECRH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.31, ALogP 4.63, HBA 3, HBD 1, PSA 41.03, QED 0.67
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3CCC(C)C)cc(OC)c1
InChIKey: OCPYGBRBLVZLJX-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 453.59, ALogP 4.32, HBA 9, HBD 3, PSA 112.14, QED 0.44
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: SVGGKNVMJZDGAS-JOCHJYFZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518, ALogP 4.65, HBA 6, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)C2CCC2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: AYUYDBFZNSOQSA-WKRVVKTRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 587.77, ALogP 5.53, HBA 5, HBD 3, PSA 106.77, QED 0.27
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cnc(N)nc2)c(N2CCCCCC2)nc1N
InChIKey: SRTYWTZNPXFRQK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA using Z-Gly-Gly-Arg-AMC as substrate measured for 15 mins by fluorometric assay
Measurement: Ki = 2768 nM (pChEMBL 5.559999942779541)
Descriptors: MW 370.42, ALogP 0.1, HBA 9, HBD 5, PSA 185.81, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: QTCZENNLHAHFPC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.51, ALogP 3.36, HBA 6, HBD 0, PSA 81.5, QED 0.57
Compound (SMILES): CCN(CC)C[C@H](C)NC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: YQKPETSYHYDYSV-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.57, ALogP 3.98, HBA 7, HBD 1, PSA 75.42, QED 0.45
Compound (SMILES): O=C(CCCCCc1ccc(O)cc1)N1CCOC1=O
InChIKey: DHWUVTVUAVGPBO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat acid ceramidase expressed in HEK293 cells using N-lauroylceramide as substrate after 30 mins by LC-MS analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 277.32, ALogP 2.47, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): O=C(Cn1ccc(-c2cccc(Cl)c2)n1)Nc1cnn(Cc2ccccc2)c1
InChIKey: RBWROVXEUDONDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.86, ALogP 4.09, HBA 5, HBD 1, PSA 64.74, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)N[C@H]1CNC1=O
InChIKey: VFUXKLZJGOKMPR-NSHDSACASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells preincubated for 10 mins followed by PAMCA substrate addition after 30 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 240.35, ALogP 1.74, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1ccccc1)C(=O)NC(C)(C)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](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: UKLTZJOSILQMMD-LLJONPSNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1912.32
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3nccs3)cc2)n1.O=C(O)C(F)(F)F
InChIKey: ZAADKYZPIQFMEW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A (unknown origin) using cAMP/cGMP as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.43, ALogP 4.01, HBA 5, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)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](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: PDIAXGFHNNJICX-DCBOVOJGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1751.12