lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ILDIPNIXDKXSML-UOMAWKSDSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1515.74
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: CGZAWKACBCLXHX-JUSYPOQYSA-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 at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 3709.47
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCCC1
InChIKey: BLHFRERRAVRFPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by thin layer chromatographic method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.89, ALogP 4.27, HBA 4, HBD 0, PSA 56.14, QED 0.66
Compound (SMILES): COc1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)cc1
InChIKey: NBVYASAYKVUTQS-HNSNBQBZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 9.95 nM (pChEMBL 8)
Descriptors: MW 558.6, ALogP 6.67, HBA 8, HBD 3, PSA 126.65, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: HBJGGMQQUHUSAH-XUTCCZFNSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to recombinant human sRANKL expressed in Escherichia coli by SPR assay
Measurement: Kd = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1449.72
Compound (SMILES): Cc1ccc(OC(=O)Nc2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: NMCHJZIAQALUSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 365.43, ALogP 3.94, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Nc1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3ccccc3)c2c1
InChIKey: YOMYMWYMNDUUOR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.37, ALogP 5.64, HBA 4, HBD 2, PSA 63.83, QED 0.45
Compound (SMILES): CC(=O)OC1CCCN(Cc2ccc(C(=O)N/N=C/c3ccc(N)cc3)cc2)C1
InChIKey: XFPGOWNFHVFXMZ-ZMOGYAJESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 2.56, HBA 6, HBD 2, PSA 97.02, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1
InChIKey: WWGNFCYVMBQTPJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.07, ALogP 4.22, HBA 7, HBD 2, PSA 91.76, QED 0.45
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1ccccc1
InChIKey: YUIHRSJQNBHNBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 321.43, ALogP 2.45, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): CCN(CC)CCOc1ccc(Oc2c(-c3ccc(F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: BVXWTZLHZFIXOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.51, ALogP 5.82, HBA 6, HBD 1, PSA 72.14, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc(Oc2c(-c3ccc(F)cc3)c(=O)oc3cc(OC)ccc23)cc1
InChIKey: UBZPRICIOPRABW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 6.12, HBA 6, HBD 0, PSA 61.14, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N3CCCc4ccccc4C3)cc(NCCN)c2c1
InChIKey: LHXHVPXCIFGFFK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 410.54, ALogP 2.96, HBA 6, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)(F)F)c2)cn1
InChIKey: YWZJCVZZWKAFAZ-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 427.36, ALogP 2.41, HBA 7, HBD 2, PSA 111.72, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CCC2C=CN(Cc3cccc(Cl)c3)C=C2C(C)=O)cc1OC
InChIKey: OYPCNXLINUJIIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.94, ALogP 5.44, HBA 5, HBD 0, PSA 55.84, QED 0.49
Compound (SMILES): N#Cc1ccc(OC[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2O)cc1F
InChIKey: BXJNNQDYLWMHBF-SJKOYZFVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.3, ALogP 3.06, HBA 5, HBD 1, PSA 90.63, QED 0.76
Compound (SMILES): Cc1ccnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c1
InChIKey: VOTVILYGDDUMHZ-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.5, ALogP 2.65, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): CC1=C(c2cccc(F)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: DWPZKCFJJCNVIW-PGJZWCTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473.59, ALogP 6.7, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): CCCC1Oc2cc(-c3c(C)noc3C)ccc2NC1=O
InChIKey: CWEDBMTXAPFDNY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.33, ALogP 3.46, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): O=Cc1cccc(OCc2cccc(Br)c2)c1
InChIKey: VLPAVSIRLRIOPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.14, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): COc1cccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c1
InChIKey: FDCLRXRYBWOALV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): FC(F)(F)c1nc2c(-c3ccsc3)cccc2c(Cl)c1Br
InChIKey: PHDKINJOVQZJCF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.63, ALogP 6.4, HBA 2, HBD 0, PSA 12.89, QED 0.47
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2c1
InChIKey: AAQAXEWWZAWBNQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 266.27, ALogP 3.92, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCN[C@H]4C3)c12
InChIKey: ACMIJDVJWLMBCX-PXAZEXFGSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase B
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 434.48, ALogP 2.98, HBA 8, HBD 3, PSA 103.88, QED 0.45
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1ccccc1
InChIKey: LNCQYZSVBIDZTH-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.3, ALogP 3.05, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1cccc(NC(=N)N)c1)c1ccccc1
InChIKey: QYKHSZCOMAXNCJ-DYVFJYSZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.49, ALogP 0.56, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccs5)c4)s3)ccc2C1=O
InChIKey: LZGKPBGXIDGPHV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 467.6, ALogP 4.93, HBA 6, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccccc1NC(=O)OC(C)(C)C)C(=O)c1ncccc1C2=O
InChIKey: XGDKUELPKDKBDP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 448.43, ALogP 4.32, HBA 8, HBD 1, PSA 124.8, QED 0.36
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(C)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: SZAJXRXBQVPUJP-GLWLTTTDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.66, ALogP 5.62, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: JMFGYKWDQGHDOY-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70 (unknown origin) by FITC-labeled probe based fluorescence polarization anisotropy
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 558.24, ALogP 5.82, HBA 4, HBD 3, PSA 112.57, QED 0.35
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)cc2c1OCO2
InChIKey: UVCSZOHMIIPEJK-WTKPLQERSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.27, ALogP 1.75, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): NC(CCCCNCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: BQPLGHGIYWRYCW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 337.47, ALogP 2.82, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)c4)s3)ccc2C1=O
InChIKey: UQJCHXKWJXACPM-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 545.56, ALogP 5.76, HBA 6, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3cccnc3)C[C@@H]2C1
InChIKey: KLCBXAZJBPDPMO-KLNDWOEFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 537.01, ALogP 6.23, HBA 5, HBD 3, PSA 125.82, QED 0.34
Compound (SMILES): CCCC[C@H](CO)Nc1nc(N)nc2ccccc12
InChIKey: NJBAKXDOLUIMFA-SNVBAGLBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 260.34, ALogP 2.17, HBA 5, HBD 3, PSA 84.06, QED 0.74
Compound (SMILES): CN(C)[C@H](CNC(=O)Nc1ccc(C(N)=O)cc1)c1cccs1
InChIKey: KNUSHZZSYZIYLV-CYBMUJFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 332.43, ALogP 2.27, HBA 4, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2N1C1CCCC1
InChIKey: YOMURATVIWHSOR-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 506.63, ALogP 4.53, HBA 7, HBD 2, PSA 107.53, QED 0.48
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CNNc4ccc([N+](=O)[O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: WKEIWHWLHVMMTM-SEFGFODJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 544, ALogP 3.38, HBA 9, HBD 5, PSA 146.35, QED 0.19
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2cc(CC(=O)O)cn2)cc(OC)c1C
InChIKey: WAVYTOFLIDPOOB-LVXARBLLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.55, ALogP 4.21, HBA 6, HBD 2, PSA 93.81, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)cn1
InChIKey: JRIYRWSDNGRCQP-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.53, ALogP 3.22, HBA 6, HBD 1, PSA 91.02, QED 0.68
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 incubated for 90 mins using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC) by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccn1
InChIKey: ZDFYNSKUMBIVJP-OXJNMPFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.5, ALogP 4.4, HBA 7, HBD 1, PSA 93.13, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3ccc(=O)[nH]c3=O)nn2)cc1
InChIKey: YXJXEAQGRJOQNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 256.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 348.34, ALogP -1.19, HBA 8, HBD 2, PSA 145.73, QED 0.61
Compound (SMILES): COc1cc2ncc(-c3ccnc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: MVPHCVPIHSIRNH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.48, ALogP 2.94, HBA 7, HBD 1, PSA 102.66, QED 0.72
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AAPCROHYRKAMCB-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 966.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.44, ALogP 0.33, HBA 8, HBD 2, PSA 148.46, QED 0.45
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3cccnc3Cl)c2F)CC1
InChIKey: ZVFCURJQEVIHRN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.9, ALogP 3.42, HBA 8, HBD 1, PSA 98.7, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: GCBFQVKSESVEOZ-AWQFTUOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P02979
Assay: Inhibition of Staphylococcus aureus ErmC' expressed in Bacillus subtilis BD170 assessed as decrease in rRNA methylation using [methyl-3H]AdoMet measured after 120 mins by beta-plate counting method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.32, ALogP 5.14, HBA 3, HBD 3, PSA 56.65, QED 0.39
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1/C=N/NC(N)=O
InChIKey: KYEZBPMGAHYKHV-CCVNUDIWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 25.84 nM (pChEMBL 7.590000152587891)
Descriptors: MW 495.5, ALogP 4.22, HBA 7, HBD 4, PSA 160.51, QED 0.2
Compound (SMILES): COc1cccnc1-c1nc2ccc(-c3nc4c(C)ncc(C)n4n3)cc2[nH]1
InChIKey: BCKNQKOIVLALNV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.4, ALogP 3.36, HBA 7, HBD 1, PSA 93.88, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cccc2ncccc12
InChIKey: FFPDZZSMWYUJDM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.26, ALogP 3.81, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4[nH]ccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: PUFJTHJVWHXPJJ-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.55, ALogP 3.44, HBA 6, HBD 4, PSA 132.88, QED 0.22
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@@H](O)CO
InChIKey: SQWPYMHLYZKCEN-WZONZLPQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): COc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC(C)C)C3CC3)n2)cn1
InChIKey: YQPPLQQLIGRTBF-GOSISDBHSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.6, ALogP 5.51, HBA 6, HBD 1, PSA 92.62, QED 0.41
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
InChIKey: ZDOBSAPHUUUOHX-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 527.43, ALogP 4.24, HBA 5, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIKey: XMPLGZZDXVDWHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.84, ALogP 3.38, HBA 7, HBD 2, PSA 92.27, QED 0.68
Compound (SMILES): C/C(=C\C=C\CCO)C[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H](Cl)CCN12
InChIKey: VHNNDXMHAPLFIS-YFFSASEBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 345.87, ALogP 0.8, HBA 5, HBD 4, PSA 84.16, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C[C@@H](c2nc3ccc(Cl)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: LQPNVPFGSAKIGM-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 586.09, ALogP 6.18, HBA 6, HBD 0, PSA 87.98, QED 0.24
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: LIPCQHLIGWAAHR-MOPGFXCFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 512.49, ALogP 3.5, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)nc1Nc1cccc(CO)c1
InChIKey: XFKUTTZVKNDILK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.58, ALogP 3.44, HBA 9, HBD 3, PSA 95.01, QED 0.47
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C(F)(F)F)C1CCOCC1
InChIKey: RVZZZYBBWDTHOO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.51, ALogP 4.39, HBA 6, HBD 2, PSA 96.8, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc2)c(OC)c1
InChIKey: XMLWWZDAIUNEJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 5995 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.45
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(F)(F)F)c2cnccc12
InChIKey: FRIWQLZYNOSZMX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 457.87, ALogP 3.84, HBA 7, HBD 0, PSA 82.67, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)nc1
InChIKey: BQXTYXXMADNXBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: GNBPKAOYKASKSS-FQONXFRWSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1129.41
Compound (SMILES): O=C(c1c[nH]c(=O)c(-c2ccc(Cl)cc2)c1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: SZDQAACPHGECGG-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 566.87, ALogP 6.34, HBA 3, HBD 1, PSA 73.48, QED 0.31
Compound (SMILES): N#Cc1ccc(N2CCOCC2)cc1Cn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O
InChIKey: CXOOUSDGIRUNML-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 433.52, ALogP 1.41, HBA 8, HBD 2, PSA 116.2, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O
InChIKey: KKFDCZHTCASZIH-WQSPITHDSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1023.29
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccc3ccccc23)c1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: RLQOJQXQPMPNPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.37, ALogP 7.19, HBA 3, HBD 2, PSA 75.95, QED 0.26
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)c(Cl)c2)c1C(=O)c1cccc(Cl)c1
InChIKey: CYUYDLIOYGKRTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.76, ALogP 6.69, HBA 3, HBD 2, PSA 75.95, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C(F)(F)F)c(O)c3ncccc23)cc1
InChIKey: LYYJBDBNQIZSSM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.35, ALogP 4.1, HBA 4, HBD 1, PSA 67.26, QED 0.74
Compound (SMILES): CN(C)c1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: SZZGENLNNITZSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 611.79, ALogP 3.9, HBA 9, HBD 1, PSA 94.14, QED 0.41
Compound (SMILES): CCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: YSDFUBJDXQXPIB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.52, ALogP 6.6, HBA 4, HBD 1, PSA 59.42, QED 0.41
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YYNRJPQKRZAORR-IRXDYDNUSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.37, ALogP 2.27, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: BXKCWDFFQBIUQF-VSGYEBMESA-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 at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 3756.48
Compound (SMILES): Cc1cc(Oc2ccccc2)c(C)cc1NC(=O)c1c(O)nn2ccccc12
InChIKey: MAABWDSRAWCVBC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DCIP reduction using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.41, ALogP 4.7, HBA 5, HBD 2, PSA 75.86, QED 0.54
Compound (SMILES): Brc1ccc2[nH]c(-c3cncn3Cc3ccccc3)cc2c1
InChIKey: IZXYWGNIIIWKDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO1 Enzymatic Inhibition Assay: A standard reaction mixture (200uL/well) containing 50mM potassium phosphate buffer (pH 6.5), 20 mM ascorbic acid (neutralized with NaOH), 200 ug/mL catalase, 10uM methylene blue, 6.25 ug/mL recombinant human IDO1 and 200 uM L-Tryptophan was added to the test compound dissolved in DMSO at a determined concentration. The mixture was incubated for 1 hour at 37C and the rection was stopped by adding 40uL/well of 30% (w/v) trichloroacetic acid. After heating at 65C for 15 min, 125 uL was transferred into a well of a 96-well microplate and mixed with 125uL of 2% (w/v) p-dimethylaminobenzaldehyde in acetic acid.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 352.24, ALogP 4.84, HBA 2, HBD 1, PSA 33.61, QED 0.56
Compound (SMILES): CN1C(C(=O)NN=C2CCCC2)=C(O)c2ccccc2S1(=O)=O
InChIKey: LNRQMNJJIVHWMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 335.39, ALogP 1.59, HBA 5, HBD 2, PSA 99.07, QED 0.8
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(CN(C)C)cc2c1)c1ccccc1
InChIKey: JZAMUJRXWVEUPD-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 138.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 466.54, ALogP 4.95, HBA 5, HBD 3, PSA 86.46, QED 0.28
Compound (SMILES): CCc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: SWMVCXQPVYEARU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.69, ALogP 3.32, HBA 5, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)NC4CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: GGWQNHRNOOCFME-OUHYTZGYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 1 hr by TR-FRET assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 474.73, ALogP 5.1, HBA 3, HBD 4, PSA 81.59, QED 0.43
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1
InChIKey: ADEWPQIVNWFIED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cc[nH]c4)c3)o2)c1
InChIKey: IHIMHHIEKXBTPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-fused human VEGFR2 C-terminal fragment expressed in Sf9 insect cells using poly(Glu:Tyr) 4:1 as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.49, ALogP 4.88, HBA 6, HBD 2, PSA 97.22, QED 0.44
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)c1
InChIKey: RELLPRKUGXVDBP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 360.42, ALogP 4.4, HBA 6, HBD 1, PSA 61.2, QED 0.57
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)c3ncccc3n2)cc1
InChIKey: LUGYCCDLBZLTHX-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 83250 nM (pChEMBL 4.079999923706055)
Descriptors: MW 376.43, ALogP 6.77, HBA 2, HBD 0, PSA 25.78, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)CCCC(C1CCC(O)CC1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: ORNJMAUSEXCFFI-CGYPVTCASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by in cell western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.64, ALogP 5.89, HBA 4, HBD 2, PSA 52.93, QED 0.52
Compound (SMILES): CCCCC(=O)NC(=S)Nc1c(Br)cc(F)cc1Br
InChIKey: WMNANQHIPVNXEJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins
Measurement: IC50 = 19537 nM (pChEMBL 4.710000038146973)
Descriptors: MW 412.12, ALogP 4.35, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIKey: MXUSGDMIHGLCNC-HNNXBMFYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 419.33, ALogP 3.71, HBA 5, HBD 1, PSA 87.39, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC(C)C
InChIKey: PLBFRTZUKAUTAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.39, ALogP 4.21, HBA 7, HBD 1, PSA 87.5, QED 0.6
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)c(CN1CCN(C)CC1)cn2C)c1ccccc1
InChIKey: UVOWGZYVNHHQES-FLWNBWAVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.65, ALogP 4.64, HBA 7, HBD 2, PSA 78.84, QED 0.28
Compound (SMILES): CCOc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: AXIJPLLWCGCPLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 5.04, HBA 6, HBD 1, PSA 82.81, QED 0.43
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CC1CC1)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: LVRJXLFKEYVIDK-BVAGGSTKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.63, ALogP 3.3, HBA 5, HBD 2, PSA 43.43, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3cccc(-c4ccccc4)c3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CEPLGEBORBLHEA-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-b assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of AMP and glycogen by spectrophotometric method
Measurement: Ki = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 383.4, ALogP 0.65, HBA 7, HBD 5, PSA 131.72, QED 0.45