lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1
InChIKey: WDCJJSVTEALBCX-HMHCJDJISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 929.13, ALogP 5.02, HBA 7, HBD 5, PSA 185.7, QED 0.1
Compound (SMILES): C[C@@H](O)[C@H](NC1CCOc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: FFHZCSYFYBHUQQ-IJQBRSJXSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.42, ALogP 1.75, HBA 5, HBD 4, PSA 90.82, QED 0.38
Compound (SMILES): N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccccc3nc12
InChIKey: IBJQDSCPPKPDCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 423.44, ALogP 2.34, HBA 8, HBD 2, PSA 134, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: XAHULVPUYSIBDC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.42, ALogP 4.22, HBA 7, HBD 2, PSA 94.6, QED 0.48
Compound (SMILES): Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
InChIKey: GIUCGMWNASMMOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 310.38, ALogP 3.07, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccccc2)CC1
InChIKey: UHCJWCYKHPKAJX-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 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.45, ALogP 3.78, HBA 4, HBD 1, PSA 69.02, QED 0.74
Compound (SMILES): CCCC[S@@+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: LKPKDKDBZLBUIC-MUUNZHRXSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.61, ALogP 4.62, HBA 8, HBD 1, PSA 92.68, QED 0.45
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@H](O)C(F)(F)C4)s3)cc12
InChIKey: CQYXSDSLQRMVCQ-ZDUSSCGKSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.44, ALogP 2.35, HBA 6, HBD 3, PSA 102.5, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4ccccc34)[C@@]12C
InChIKey: MGZBYAIDQYYWPY-LJYAEWJNSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons preincubated for 30 mins followed by intoxication measured after 4 hrs by Western blot method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 674.97, ALogP 7.5, HBA 8, HBD 3, PSA 115.57, QED 0.15
Compound (SMILES): CC(C)S/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NSUOXUZOGIXJMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.56, ALogP 6, HBA 4, HBD 1, PSA 100.48, QED 0.3
Compound (SMILES): CC(C)N1CCN(CCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: WTZULMKHLHWUOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 357.5, ALogP 2.87, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AMGVKLVLYJNHFJ-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.54, ALogP 4.83, HBA 4, HBD 0, PSA 58.97, QED 0.37
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C
InChIKey: QBVIRPJBDIZKBC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) expressed in Escherichia coli BL21 using 3 -phosphoglycerate as substrate preincubated for 30 mins followed by substrate addition in presence of PSAT1 by NADH fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 336.39, ALogP 3.65, HBA 7, HBD 1, PSA 92.33, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2cccc(F)c2)cc1
InChIKey: HELNMYZMCKEMQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 549.54, ALogP 3.67, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): Cl.Cl.Cl.Cl.NCCCNCCCCNCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIKey: JNGKYTXTXZYNJP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of 3 nM recombinant human topoisomerase-2alpha catalytic activity expressed in Saccharomyces cerevisiae JEL1 harboring topoisomerase1 deletion mutant assessed as reduction in supercoiled pBR322 DNA relaxation after 4 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 486.61, ALogP 1.68, HBA 9, HBD 6, PSA 142.01, QED 0.12
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccc(C(=O)N(C)C)cc43)c3ccccc3)cc2)CC1
InChIKey: GBFFPSIMMINPGQ-FLWNBWAVSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 552.68, ALogP 3.53, HBA 6, HBD 2, PSA 88.23, QED 0.44
Compound (SMILES): CN1CCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc2C1=O
InChIKey: NIYBPQCBDYLRGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 2, PSA 83.14, QED 0.9
Compound (SMILES): N#C/N=C(/NCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: AIIWKAJOBSWUBS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human THP1 cells assessed as inhibition of LPS/BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP addition measured after 30 mins by ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.46, ALogP 3.42, HBA 2, HBD 2, PSA 60.21, QED 0.51
Compound (SMILES): CCCCCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: KBYKJGSIGSUNCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.34, ALogP 1.85, HBA 3, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C(Nc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)Nc5nccs5)cnc34)cccc2c1
InChIKey: IXVAQLGAEXIKGT-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 572.72, ALogP 7, HBA 10, HBD 2, PSA 109.76, QED 0.2
Compound (SMILES): CNCc1nc2cc(-c3c[nH]nc3C)sc2c(=O)[nH]1.Cl.Cl
InChIKey: WIYVFLSTKHAXSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 275.34, ALogP 1.4, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1cccc(Br)c1
InChIKey: FETKBPWFUQWBPU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 282.19, ALogP 2.22, HBA 1, HBD 2, PSA 39.12, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: OFQCKZZROQHJAP-MDUNCXBVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1027.37
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-CVDCTZTESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity to dopamine D1 receptor in rat striatum by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KCFUTQRDQBDEGB-DPDBFVALSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1546.87
Compound (SMILES): O=S1(=O)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: DCUHJYNCNGXTKN-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 510.75, ALogP 3.67, HBA 6, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): CCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2ccccc21
InChIKey: NXLQMXHDQPEYJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 111.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 331.42, ALogP 1.88, HBA 5, HBD 1, PSA 73.1, QED 0.91
Compound (SMILES): CCOc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CC2(CC(N3CCC(C)(C(=O)O)CC3)=NO2)C1
InChIKey: PEUHGICYWDTNEL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 521.63, ALogP 5.24, HBA 6, HBD 1, PSA 74.6, QED 0.54
Compound (SMILES): CC(C)[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O
InChIKey: PAQMIHDIOFLBAZ-HMXCVIKNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 566.58, ALogP 5.89, HBA 7, HBD 3, PSA 135.5, QED 0.26
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(NCCN4CCCC4)c(F)cc2c3=O)cc1
InChIKey: IZMSLRAKYDTOCU-LKUDQCMESA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 558.7, ALogP 4.2, HBA 7, HBD 2, PSA 82.5, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: KEQIGDGLNFBVAI-SNIGZBCISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1824.22
Compound (SMILES): NC(=O)[C@H]1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: SFFGYLDOJGFFQY-DLBZAZTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 523.52, ALogP 4.4, HBA 7, HBD 3, PSA 141.29, QED 0.35
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(O)cc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: UVWURBJBVZRMKJ-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: DEVWZIRTYJIOQC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.93, ALogP 5.55, HBA 7, HBD 1, PSA 107.21, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CN(CC(C)C)C3=O)cc1
InChIKey: QWKBLVGDYWYJNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Positive allosteric modulation of human CCR5 expressed in HEK293T cells co-expressing CAMYEL assessed as increase in CCL4-induced inhibition of forskolin-stimulated cAMP accumulation after 10 mins by BRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 551.73, ALogP 6.41, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: IIHJPMNOLFWOFY-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 526.02, ALogP 3.5, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): COc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCOCC[18F])c12
InChIKey: JKQAKICLZHRRRT-KPVNRNJOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.53, ALogP 3.69, HBA 5, HBD 1, PSA 69.56, QED 0.63
Compound (SMILES): O=C(NCc1ccccn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: DXYYFJOVZVSYFY-RXVVDRJESA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.51, ALogP 3.65, HBA 6, HBD 2, PSA 81.71, QED 0.56
Compound (SMILES): COc1c(-c2ccccc2)c(C(F)(F)F)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc12
InChIKey: RHGHEFUNPQAKRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 558.48, ALogP 6.36, HBA 6, HBD 1, PSA 73.06, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2OC)Cc2c[nH]c3ccccc23)cc1
InChIKey: RJLOHWUSSDUKRN-GXUSPISNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.57, ALogP 4.12, HBA 6, HBD 4, PSA 121.91, QED 0.14
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C)C3)cc1Cl
InChIKey: SZSQUMVPZIONEO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition Assay: A series of dilutions of the test compounds were prepared with 10% DMSO in assay buffer and 5 μl of the dilution was added to a 50 μl reaction so that the final concentration of DMSO is 1% in all of reactions. The enzymatic reactions were conducted at room temperature for 60 minutes in a 50 μl mixture containing PDE assay buffer, 100 nM FAM-cAMP or 100 nM FAM-cGMP, a PDE enzyme, and the test compound. After the enzymatic reaction, 100 μl of a binding solution (1:100 dilution of the binding agent with the binding agent diluent) was added to each reaction and the reaction was performed at room temperature for 60 minutes. Fluorescence intensity was measured at an excitation of 485 nm and an emission of 528 nm using a Tecan Infinite M1000 microplate reader.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.89, ALogP 4.37, HBA 5, HBD 1, PSA 61.18, QED 0.71
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4c(F)ccc(OCCOCCOCCN(C)C)c4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: JENYSUWOHMSMRU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 704.26, ALogP 7.86, HBA 8, HBD 0, PSA 57.98, QED 0.09
Compound (SMILES): CC(C)(N)[C@H](NC1COCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: LLCHOALJEILEMT-WUBHUQEYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.59, ALogP 1.69, HBA 7, HBD 4, PSA 109.08, QED 0.28
Compound (SMILES): S=C(SSC(=S)N1CCOc2ccccc21)N1CCOc2ccccc21
InChIKey: QXUQHYHEDWWQLM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.61, ALogP 4.74, HBA 6, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2ccc(F)c(Cl)c2)cc1
InChIKey: OZIQPBCZSUTIRD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.06, ALogP 7.02, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N2CC(O)C2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: SSNCGBPZKCMACA-ZXCHCYEFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FKBP12 expressed in Escherichia coli assessed as inhibition of FK506 mediated FKBP12 binding to calcineurin using serine/threonine phosphatase as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by biomol green dye based spectrophotometric method
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 905.14, ALogP 3.44, HBA 14, HBD 4, PSA 218.9, QED 0.15
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: QLTMJJAAHXGJMD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.64, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.53
Compound (SMILES): CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2
InChIKey: YPSAOPXJHSESSR-AGBQGJAZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 391.51, ALogP 1.19, HBA 6, HBD 2, PSA 79.23, QED 0.69
Compound (SMILES): O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: PMNNBWCESVXEDP-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 588.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)nc2n(CCC)c1=O
InChIKey: OEPYXPMTODCJBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as inhibition of NECA-induced increase in cAMP accumulation incubated for 15 mins followed by agonist treatment for 15 mins by HTRF assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 460.49, ALogP 2.32, HBA 8, HBD 2, PSA 127.8, QED 0.41
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@@H]1NC(=O)N([C@@H](C)C(=O)OCc2ccccc2)C1=O
InChIKey: HQACOVOVAYEUBW-JKLQHZFJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 515.61, ALogP 2.84, HBA 7, HBD 2, PSA 131.11, QED 0.21
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1ccc(OC)c(OC)c1
InChIKey: TZWXCMHKEUEWIC-NWDGAFQWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 264.32, ALogP 2.45, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: UXAHAEGNRHJIJI-RLAGABBFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 700.87, ALogP 2.37, HBA 9, HBD 8, PSA 225.41, QED 0.03
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: YKBMSNCWPAVHAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.46, ALogP 1.29, HBA 5, HBD 4, PSA 125.68, QED 0.46
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCCCC1
InChIKey: NTDKBSAIEZAUKX-HYBUGGRVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 501.05, ALogP 5.15, HBA 5, HBD 0, PSA 58.56, QED 0.5
Compound (SMILES): CCc1c(-c2ccc3cn[nH]c3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: QWOJJRNXIZVDOA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 330.39, ALogP 4.14, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cn1
InChIKey: NNADEAJRNPIREJ-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 665.8, ALogP 2.97, HBA 12, HBD 2, PSA 133.88, QED 0.3
Compound (SMILES): O=C(O)c1ccnc2cc(C(OCCN3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12
InChIKey: QCUMGQXPGZQHID-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.89, ALogP 4.75, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C
InChIKey: JSXUDEUMWQFINT-ZDLGFXPLSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.54, ALogP 4.26, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl
InChIKey: MFWQXZZXOUIDTN-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 375.82, ALogP 2.49, HBA 7, HBD 2, PSA 115.19, QED 0.83
Compound (SMILES): Cc1cc(-c2cc(C(=O)NC3CCCCCC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: XAENFEBRCNIZRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 467.97, ALogP 5.51, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2cnc3c(c2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: YEFMFDYTYWBJCT-WBMJQRKESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: AQFGDIWIGFYGGP-PZENOAITSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1512.96
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3ccccc3n2)c1
InChIKey: CXVDEJXZIKZRKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.84, ALogP 6.2, HBA 2, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KIRCCODEAPBPMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.55, ALogP 5.42, HBA 5, HBD 3, PSA 82.7, QED 0.18
Compound (SMILES): OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIKey: GVANUSPDJMCBIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.85, ALogP 2.16, HBA 6, HBD 1, PSA 56.9, QED 0.78
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: JEZXQTZLWHAKAC-NQGMLVFVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 527.77, ALogP 4.03, HBA 5, HBD 4, PSA 123.93, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N(C)C)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: AKLNKBONZOBENF-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 560.66, ALogP 6.94, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): COc1cc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2cc1OC
InChIKey: LOXSKBFSRRKVHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.45, ALogP 1.34, HBA 8, HBD 2, PSA 113.51, QED 0.51
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ccncn3)c(=O)n21
InChIKey: YUDKTFUCCPOVGR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of phosphorylation of eIF4E (unknown origin) in HCT-116 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 271.28, ALogP 0.82, HBA 6, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): COc1cc(-c2cccc(C)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: OQXSFNORAJVFBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 489.53, ALogP 5.81, HBA 6, HBD 1, PSA 94.32, QED 0.32
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-RYUDHWBXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)c(C)n1
InChIKey: GYCMNQWPVCUOPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 444.54, ALogP 2.94, HBA 8, HBD 2, PSA 116.43, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CN1C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)O)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCC2CCCCC2)C[C@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CSCCC1=O
InChIKey: ANZRNHPEVLXURS-BHFRBWONSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT1 (unknown origin)
Measurement: Kd = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1864.13
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccncc2)n1
InChIKey: DDQFSNGVSUTALS-OXQOHEQNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 5765 nM (pChEMBL 5.239999771118164)
Descriptors: MW 443.51, ALogP 3.8, HBA 7, HBD 0, PSA 101.23, QED 0.59
Compound (SMILES): C=CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[Br-]
InChIKey: IRAIJZJSEWKVAR-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 248.35, ALogP 2.39, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C)CC1
InChIKey: HBBYOXWWUDCWQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 492.45, ALogP 4.53, HBA 4, HBD 1, PSA 65.64, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JUBMOVBFVJPSAO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 472.34, ALogP 4.6, HBA 6, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2c(N=Cc3ccco3)c(C#N)c3n2CCC3)cc1
InChIKey: OANOKOHKVWNYFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.4, ALogP 4.21, HBA 5, HBD 1, PSA 83.32, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: OXZLRHPUSCOQNJ-YIPNQBBMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 847.78, ALogP 0.26, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Nc1nc(-c2ccco2)cn2cc(-c3ccco3)nc12
InChIKey: GOGGGJNLSFUNNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 266.26, ALogP 2.83, HBA 6, HBD 1, PSA 82.49, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: HKCXUCQJGZDBKL-FSLXGGOMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 590.85, ALogP 8.33, HBA 5, HBD 0, PSA 69.67, QED 0.32
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(/c2ccccc2)C(C)C)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: ZTAZBLSYCOAIDZ-ZQHSETAFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.59, ALogP 6.17, HBA 4, HBD 0, PSA 38.77, QED 0.23
Compound (SMILES): COc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
InChIKey: JKGHACQJEXDNDH-KYJUHHDHSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.78, ALogP 5.53, HBA 4, HBD 1, PSA 40.1, QED 0.23
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)ccn2)COc2ccccc21
InChIKey: BYZLFSSTPKOLGN-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.44, ALogP 2.83, HBA 4, HBD 1, PSA 71.53, QED 0.75
Compound (SMILES): CC(C)c1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1
InChIKey: MPDJFIUXYFJBJJ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4137 nM (pChEMBL 5.380000114440918)
Descriptors: MW 342.49, ALogP 2.65, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): COc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)c1
InChIKey: ACMJTJLHQAQHCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccn[nH]4)cc3n2)C[C@H](C)O1
InChIKey: CCDCSUFMDNCKDI-BETUJISGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): Cc1nc(-n2cnnn2)ccc1[C@@H](O)CN1CCC2(CC1)CCN(c1ccc(=O)n(C)n1)C2=O
InChIKey: FXHDTKSOIDFQOT-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 465.52, ALogP 0.01, HBA 11, HBD 1, PSA 135.16, QED 0.55
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIKey: CANJBMPYVDHPTB-BQYQJAHWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus-infected insect cells using Luciferin-1A2 as substrate in presence of NADPH by P450-Glo luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1CC2
InChIKey: DSKUUYAXWISCSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 529.59, ALogP 4.93, HBA 6, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCNC2)cc1F
InChIKey: MVPGAQAVEBEWIU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.92, ALogP 3.15, HBA 6, HBD 3, PSA 83.12, QED 0.66
Compound (SMILES): COc1cc(CCNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: WXMYXQYBHNGGNH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 518.04, ALogP 4.4, HBA 8, HBD 3, PSA 122.31, QED 0.25
Compound (SMILES): C#Cc1ccc(COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H]2OC(=O)[C@H]2CCCCCC)NC(=O)OCc2ccccc2)cc1
InChIKey: CZZYOGBTHVQTHS-NFRMDYDPSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 647.77, ALogP 4.31, HBA 8, HBD 3, PSA 149.13, QED 0.09
Compound (SMILES): COc1ccccc1CC[N+](C)(C)C.O=C[O-]
InChIKey: UHMBDZSMHCKFEB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 194.3, ALogP 1.94, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): Cc1cc(-c2c3ccccc3[n+](C)c3ccccc23)cc(C)c1C.F[B-](F)(F)F
InChIKey: INWDKRFVPRXIOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.44, ALogP 5.41, HBA 0, HBD 0, PSA 3.88, QED 0.33