lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cncc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: QDTCXBLAVWZVHK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 660.6, ALogP 7.74, HBA 7, HBD 1, PSA 102.48, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](/N=C(/Nc1cccc([N+](=O)[O-])c1)SC)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1
InChIKey: WVFSJVZAOJLILB-UASRBLEQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 575.74, ALogP 6.12, HBA 6, HBD 3, PSA 125.73, QED 0.11
Compound (SMILES): COC(=O)C1=C(Nc2cccc(OC)c2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: YJJKADFKGSFBPI-SXGWCWSVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.38, ALogP 3.01, HBA 7, HBD 2, PSA 102.54, QED 0.39
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1
InChIKey: WAFNVKVWBPXGHK-CGSMKXTHSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 384.45, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccccc3)nn3cc(C4CC4)ccc23)n1
InChIKey: GFPYQYCDGAVNDN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.42, ALogP 4.56, HBA 4, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): CO[C@@H](CNc1nc(C[C@@H](C)c2ccccc2)nc2sc(C(=O)O)c(C)c12)c1ccccc1
InChIKey: CEJBTTPBHVWKOC-UZLBHIALSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.59, ALogP 5.84, HBA 6, HBD 2, PSA 84.34, QED 0.33
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(C#N)c4)cc23)CC[C@]1(C)N
InChIKey: FLEJDJJXUNJJTD-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): Cc1cnccc1-c1c[nH]c(C(N)=O)c1C
InChIKey: LSZGQBKMSJOVAW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 215.26, ALogP 1.79, HBA 2, HBD 2, PSA 71.77, QED 0.8
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccncc4)cc3)c(N)c2c1C
InChIKey: NLBWOJVRNZGBAP-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 coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): Cc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)c1
InChIKey: JCGDWMGDTXOBMB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 390.84 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.37, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1
InChIKey: AWQLSEWCSFBPBL-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.34, ALogP 3.28, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): Nc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: NFMZNLOLRGYQJB-RGVLZGJSSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.34, ALogP 2.89, HBA 4, HBD 3, PSA 87.71, QED 0.39
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2)cc1
InChIKey: XETRETUMCDSZLL-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 297.35, ALogP 3.92, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): COc1ccc(Nc2ccn(-c3ccccc3)n2)cc1
InChIKey: WKLGNFJHVJIZPK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 482.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 265.32, ALogP 3.62, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC[C@H]1CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ZGERREVYHVAWKQ-QHCPKHFHSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.62, ALogP 6.29, HBA 5, HBD 2, PSA 73.91, QED 0.22
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KXCYLFRMRJPOOJ-AQABPWJSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 2128.64
Compound (SMILES): Nc1nc(Br)cn2cc(-c3ccco3)nc12
InChIKey: PVJUSHUMCSSDJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.1, ALogP 2.33, HBA 5, HBD 1, PSA 69.35, QED 0.74
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@@H]1OC(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIKey: LCFVMYQEFVBOJG-IIWAAMSUSA-L
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 30 mins followed by LPS addition measured after overnight incubation in absence of light by NF-kappaB reporter gene assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 703.74, ALogP 5.53, HBA 9, HBD 6, PSA 218.38, QED 0.04
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: OLGZPJJHZDCBMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 478.45, ALogP 5.32, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@H](CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: ICMFYVOUDGRBLG-XVNUGVHUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 509.58, ALogP 4.02, HBA 5, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](F)C2)c(Cl)cn1
InChIKey: RBNOVUWLKUPGBO-UUZHKXTQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 544.93, ALogP 4.96, HBA 7, HBD 1, PSA 87.49, QED 0.49
Compound (SMILES): CCOC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: UFDBQUNMPUSYRP-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.4, ALogP 2.95, HBA 7, HBD 0, PSA 86.22, QED 0.55
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
InChIKey: CCEBIOZOVWTMKP-IZZDOVSWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 586.99, ALogP 3.58, HBA 9, HBD 2, PSA 156.61, QED 0.24
Compound (SMILES): Cc1cc(C(=O)NCCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F
InChIKey: SBQNGYANPNPZND-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.42, ALogP 5.09, HBA 2, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OC(F)F)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: KFNBODGMHYCMQN-GVMRPCBKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.87, ALogP 2.56, HBA 7, HBD 3, PSA 97.61, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2ccccn2)=NC1c1ccc(F)cc1Br
InChIKey: MMVMLQCBLLOBCF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.37, ALogP 3.22, HBA 7, HBD 1, PSA 76.05, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NNc4ccc([N+](=O)[O-])cc4)c(C)n(S(=O)(=O)c4ccc(OC)cc4)c3c3ccccc23)cc1
InChIKey: ABULLFQDIISIAQ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein interaction with FAM-labeled Nrf2 peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 715.77, ALogP 5.82, HBA 11, HBD 3, PSA 187.97, QED 0.11
Compound (SMILES): COC(=O)c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: AOFOUFJRWUERDV-KPKJPENVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 586.99, ALogP 3.58, HBA 9, HBD 2, PSA 156.61, QED 0.24
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@]3(CC[C@@H]2[C@]1(C)C(=O)OC)CO3
InChIKey: QOBGKWAIDBDKGK-KQLMWULXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.66, ALogP 6.39, HBA 6, HBD 0, PSA 78.02, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2cccc(-c3ccc(C#N)cc3)n2n1
InChIKey: UKMAHUWWLYTMDW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.29, ALogP 2.23, HBA 5, HBD 1, PSA 83.08, QED 0.78
Compound (SMILES): COc1cc(NC(=O)NOCCCCCC(=O)NO)c2ncccc2c1
InChIKey: CLGDSTJRIXLINL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 362.39, ALogP 2.36, HBA 6, HBD 4, PSA 121.81, QED 0.31
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: GPYJMOFNKRFSHT-JHSBWUGHSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 618.85, ALogP 4.35, HBA 8, HBD 5, PSA 136.68, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)NCC2NCCc3ccccc32)cc1
InChIKey: RTKJTEFNDKGUGL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.37, ALogP 2.61, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): O=C(Nc1ncc(C2CCC2)s1)c1ccc(F)c(Cl)c1
InChIKey: VYEKJTMJVAJSDN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.78, ALogP 4.46, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(OCCCn2ccc3cc(OCc4cccc(C(=O)O)c4)ccc32)cc1
InChIKey: BRFVXGJMKGSVFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.57, ALogP 6.69, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)[C@H]2C[C@H](C(=O)NO)N(C(C)=O)C2)cc1
InChIKey: YLKPSGUOQSEIGJ-JKSUJKDBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 0.36, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2CCCN2C1=O
InChIKey: KRGCPVLNPLKSJO-XQKZCLNASA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 932.1, ALogP 2.84, HBA 7, HBD 9, PSA 250.5, QED 0.06
Compound (SMILES): CC(C)COc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QZROMHITBYBAAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.62, ALogP 4.34, HBA 5, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: BKFQDAVJMSEUIH-HJISEORXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 3405.83
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(N)nc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: GLQVLTWBAQDETJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.45, ALogP 2.58, HBA 8, HBD 2, PSA 121.42, QED 0.55
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(F)F)cc1
InChIKey: UOYBDJQWRQZTRB-MERQFXBCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 324.33, ALogP 0.84, HBA 3, HBD 3, PSA 99.28, QED 0.55
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 = 25.12 nM (pChEMBL 7.599999904632568)
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), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.42, ALogP 1.75, HBA 5, HBD 4, PSA 90.82, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)NCCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UUOQGZPNUGPHTJ-WSAKDWFLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 651.72, ALogP 7.13, HBA 5, HBD 4, PSA 107.89, QED 0.2
Compound (SMILES): N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccccc3nc12
InChIKey: IBJQDSCPPKPDCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 423.44, ALogP 2.34, HBA 8, HBD 2, PSA 134, QED 0.45
Compound (SMILES): COc1ccc(CS[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)cc1
InChIKey: HHJPLSNTCBUKAN-LUZZZUINSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1111.7 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1219.43
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)CC(NCc1ccccc1)CC3
InChIKey: UROXGIHYDSCXLK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.6, ALogP 5.31, HBA 5, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: XAHULVPUYSIBDC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 310.38, ALogP 3.07, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): CCN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(OC)cc23)CC1
InChIKey: IUHLPKFOTNBELV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.53, ALogP 3.16, HBA 6, HBD 0, PSA 54.78, QED 0.6
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccccc2)CC1
InChIKey: UHCJWCYKHPKAJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor assessed as increase in acetylcholine-induced response
Measurement: EC50 = 2565 nM (pChEMBL 5.590000152587891)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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 human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 674.97, ALogP 7.5, HBA 8, HBD 3, PSA 115.57, QED 0.15
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)(C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XODXYPZOQPRTLS-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 391.94, ALogP 6.03, HBA 3, HBD 1, PSA 59.3, QED 0.4
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: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.5, ALogP 2.87, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3cccc(I)c3)cc2)c1OC
InChIKey: ZLLDHFPKPTYOND-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 14530 nM (pChEMBL 4.840000152587891)
Descriptors: MW 493.32, ALogP 5.07, HBA 5, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AMGVKLVLYJNHFJ-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic 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 4 hrs followed by substrate addition in presence of PSAT1 by NADH fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 40450 nM (pChEMBL 4.389999866485596)
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 150 nM recombinant human topoisomerase-2alpha catalytic activity expressed in Saccharomyces cerevisiae JEL1 harboring topoisomerase1 deletion mutant assessed as reduction in enzyme-mediated relaxed pBR322 DNA strand passage after 2 mins in presence of APP(NH)P by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 486.61, ALogP 1.68, HBA 9, HBD 6, PSA 142.01, QED 0.12
Compound (SMILES): FC(F)(F)c1ccc2nc(-c3cccs3)c(NCc3ccccc3)n2c1
InChIKey: UWGVYQUSHANHTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 373.4, ALogP 5.69, HBA 4, HBD 1, PSA 29.33, QED 0.5
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: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 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: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 275.34, ALogP 1.4, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccccc3)c2c1N
InChIKey: KXHHBYNKGJYZNF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.59, ALogP 5.58, HBA 6, HBD 1, PSA 74.86, QED 0.42
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCCNC3)nc12
InChIKey: QOBPTBTUMOVTPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using sheared DNA as substrate measured after 1 hr in presence of NAD+
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.32, ALogP 0.14, HBA 4, HBD 4, PSA 112.9, QED 0.64
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1cccc(Br)c1
InChIKey: FETKBPWFUQWBPU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
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: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 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 = 10 nM (pChEMBL 8)
Descriptors: MW 1027.37
Compound (SMILES): Cc1ccc(CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: LFXVGZLIBYIDEH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.55, ALogP 6.05, HBA 4, HBD 0, PSA 70.4, QED 0.34
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-CVDCTZTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat strriatum after 15 mins by liquid scintillation counting method
Measurement: Ki = 5624 nM (pChEMBL 5.25)
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: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat 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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1546.87
Compound (SMILES): O=S1(=O)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: DCUHJYNCNGXTKN-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.88, HBA 5, HBD 1, PSA 73.1, QED 0.91
Compound (SMILES): CN(C)C(=O)c1ccc(OCc2ccccc2)c(C(=O)Nc2cccnc2)c1
InChIKey: AYOCPXNZPXQURC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.43, ALogP 3.61, HBA 4, HBD 1, PSA 71.53, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: QHTDHPCVPRJXDF-URORMMCBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 564.08, ALogP 3.84, HBA 5, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): Cc1cc(-c2sc(Cc3cccc(F)c3)nc2C)ccc1C(N)=O
InChIKey: OYAZLIIROJSWCO-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 340.42, ALogP 4.26, HBA 3, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3cc(OC)ccc32)cc1
InChIKey: MLPQPSFNIQXTNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 429.54, ALogP 2.64, HBA 7, HBD 0, PSA 64.01, QED 0.6
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), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse 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 = 4.3 nM (pChEMBL 8.369999885559082)
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 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 566.58, ALogP 5.89, HBA 7, HBD 3, PSA 135.5, QED 0.26
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccc(F)cn3)[C@@H]2C)c1
InChIKey: ZBVUQBPPFVOIKU-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (2S)-N-(2-pyrrol-1-ylphenyl)-1-[2-[1-(tritritiomethyl)benzimidazol-2-yl]sulfanylacetyl]pyrrolidine-2-carboxamide from recombinant human OX2 receptor expressed in CHO cell membranes after 3 hrs by Topcount method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 409.47, ALogP 3.43, HBA 6, HBD 0, PSA 73.14, QED 0.65
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 N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 558.7, ALogP 4.2, HBA 7, HBD 2, PSA 82.5, QED 0.36
Compound (SMILES): CCCCCCCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCCCCCCC)Cc1cc(NC(=N)N)cc(c1OCCCCCCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
InChIKey: GSVSLNMXNPUVQV-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08571
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 973.37, ALogP 11.8, HBA 7, HBD 12, PSA 275.29, QED 0.01
Compound (SMILES): Cn1c(=O)c(C(=O)NNCCC#N)c(O)c2ccccc21
InChIKey: SHHVLXJSEINBKO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.29, ALogP 0.39, HBA 6, HBD 3, PSA 107.15, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)c3cc(OC)ccc32)cc1
InChIKey: HOQCVVAASZXAKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.54, ALogP 3.26, HBA 6, HBD 0, PSA 88.62, QED 0.52
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1ccc2c(c1)CCO2.Cl
InChIKey: OZSLYQKSBLTKOW-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.27, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.75
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: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1824.22