lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: XEXPNZOCQBFKMM-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.35, ALogP 2.13, HBA 4, HBD 3, PSA 90.79, QED 0.59
Compound (SMILES): CCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: YYFWQUJHYRDEFR-GTCRZPLGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 948.14, ALogP 0.31, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21
InChIKey: RFKIMRWCLPYQNL-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 538.74, ALogP 5.65, HBA 6, HBD 1, PSA 64.6, QED 0.44
Compound (SMILES): Cn1cc(C2=C(c3cccc4ccc(CN)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: IYPFXBNRYNDIDC-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 381.44, ALogP 3.36, HBA 4, HBD 2, PSA 77.12, QED 0.53
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: VJUQIMXHRMEYAS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 462.55, ALogP 3.1, HBA 6, HBD 3, PSA 97.9, QED 0.47
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIKey: QANOEHVMUYBMFS-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 352.67, ALogP 1.31, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): c1cncc(COC2CCCNC2)c1
InChIKey: NGYNSMZIHJNHSS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR expressed in human recombinant SH-SY5Y cell membranes after 120 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 192.26, ALogP 1.35, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): Cc1cncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WOFBWIHYCXPNDB-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04844
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant human MAPK1 expressed in Escherichia coli using MBP as substrate in presence of [gamma-32]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at recombinant human D3 receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta arrestin2 recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by coelenterazine-based beta-galactosidase reporter gene assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): CCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ARSZMAAOVNYKQN-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of recombinant human GST-tagged GRK1 expressed in baculovirus infected fall armyworm Sf9 cells after 60 mins by LanthaScreen eu kinase binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.5, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CC(C)NCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: HOWICUYRWBCICG-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 457.96, ALogP 5.05, HBA 4, HBD 2, PSA 63.13, QED 0.41
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2
InChIKey: XMFRRROSDAWYLB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.57, ALogP 3.47, HBA 6, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: FHILTRSLURDEKR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 530.53, ALogP 5.13, HBA 6, HBD 1, PSA 105.25, QED 0.38
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-FYYLOGMGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 to 45 mins by HTRF assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CS(=O)(=O)NCCN1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: KTMTYCKKAINTFB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 473.56, ALogP -0.49, HBA 11, HBD 2, PSA 143.87, QED 0.48
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCOCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PESHAFCSMREEAN-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length human N-terminal His6-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 599.62, ALogP 3.66, HBA 9, HBD 2, PSA 131.98, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)SC2=S)cc1
InChIKey: CJSMMAWCBWHEMU-HMAPJEAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.56, ALogP 5.37, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): COC(=O)c1ccc(-c2cnc3cc(N4CCN(C)CC4)ccn23)cc1OC(C)c1ccccc1C(F)(F)F
InChIKey: JJNJUWHZMBYWRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 538.57, ALogP 5.7, HBA 7, HBD 0, PSA 59.31, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)c1
InChIKey: QFKOGTHTOSEUEO-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 607.59, ALogP 5.2, HBA 7, HBD 0, PSA 108.95, QED 0.23
Compound (SMILES): OC(c1cccnc1)C1CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: QFOBMYMTETWMGS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.47, ALogP 4.99, HBA 5, HBD 2, PSA 77.93, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WOFISAQILJQSAW-BXHYZMNOSA-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 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1225.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cn4ccsc4n3)NC(=O)NC1=O)C2
InChIKey: JQHGTDFKNLFURA-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.42, ALogP 1.1, HBA 7, HBD 2, PSA 105.04, QED 0.64
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1noc2ccccc12
InChIKey: IRGZNIOJFWHNLH-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.72, ALogP 4.67, HBA 6, HBD 1, PSA 91.28, QED 0.4
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)C2COC2)cc1
InChIKey: MXCDVMSYMIFVHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.41, ALogP 2.86, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): C#CCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3N3CCC(O)CC3)CC2)nn1
InChIKey: MTQZYGWKVWRYQQ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.57, ALogP 0.74, HBA 9, HBD 1, PSA 116.17, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: DTJYVNPGWIWNMI-KDOFPFPSSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.38, ALogP 1.43, HBA 4, HBD 4, PSA 81.59, QED 0.38
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: QTYRAQXICRIBLH-HSNHEXMOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 623.75, ALogP 4.33, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): CCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: YJCZPJQGFSSFOL-MNZPCBJKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 642.6, ALogP 6.81, HBA 4, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(C)c(=O)n1Cc1ccccc1
InChIKey: AUQAKFULDVAPGV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.35, ALogP 1.4, HBA 7, HBD 0, PSA 70.53, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YAOYVLVWHMJTDO-QYDYLWNGSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 685.85, ALogP 3.43, HBA 8, HBD 7, PSA 199.39, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SEGXUNJRVJCXMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.44, ALogP 0.98, HBA 5, HBD 4, PSA 125.68, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2ccccc2)cc1
InChIKey: FDGNGAXJLAMXIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 337.44, ALogP 4.67, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)NCc1ccccc1Cl
InChIKey: NYYXIZOQUSWVHX-UIOOFZCWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 671.24, ALogP 3.26, HBA 7, HBD 5, PSA 174.52, QED 0.22
Compound (SMILES): c1ccc(-c2cccc(-n3cc(CNCC4CCCCC4)c4ccccc43)c2)cc1
InChIKey: AEXWQRTZIUKQLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.56, ALogP 6.97, HBA 2, HBD 1, PSA 16.96, QED 0.37
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nn2ccnc12
InChIKey: JDBFJYXPPSRGTL-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate after 30 mins by HTRF assay
Measurement: IC50 = 3105 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.48, ALogP 3.66, HBA 7, HBD 2, PSA 96.68, QED 0.51
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C
InChIKey: BPGQEZBPFDQHIA-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 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(NC3CCNCC3)cc2C1
InChIKey: HQHMYMINMCVYMC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.48, ALogP 1.97, HBA 6, HBD 4, PSA 101.9, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc(CCC(=O)CCc2ccc(NC(=O)c3ccccc3)cc2)cc1OC(C)=O
InChIKey: FQXPITIOMOTAQD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 473.53, ALogP 4.92, HBA 6, HBD 1, PSA 98.77, QED 0.33
Compound (SMILES): O=C(O)c1cc2sccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: DPHWBTRBOKNJEB-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 326.2, ALogP 4.76, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1ccccc1CN(C)CCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: DLIDTJGOOIAFNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 562.62, ALogP 4.21, HBA 9, HBD 2, PSA 119.7, QED 0.23
Compound (SMILES): CC(=O)NCCC1C(=O)Nc2ccc(Br)cc21
InChIKey: HFLIJJYKVANWFW-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of QR2 (unknown origin) using MTT and NMeH as substrates
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 297.15, ALogP 2.01, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
InChIKey: LIKWFBUCBCMVGR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.3, ALogP 2.27, HBA 3, HBD 1, PSA 65.09, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2C)CC[C@]314
InChIKey: FLKWUZZPFJRMBG-DLMSQGOKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 590.7, ALogP 3.68, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): COc1ccc(C(=O)C(CC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1OC
InChIKey: ZIAWLNILNATLHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2547 nM (pChEMBL 5.590000152587891)
Descriptors: MW 409.53, ALogP 4.39, HBA 5, HBD 0, PSA 55.84, QED 0.45
Compound (SMILES): CC(C)c1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIKey: YVFSNJNTIVOKAV-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.68, ALogP 4.72, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIKey: XWVLMYWQBFKPTP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 510.62, ALogP 5.12, HBA 9, HBD 2, PSA 114.3, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN(CC)CC)nc32)cc1
InChIKey: HQCJRAKMKUDVNK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 605.14, ALogP 5.25, HBA 9, HBD 2, PSA 110.61, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4cnc(Cl)n4C)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: FNEXNNPUNHJMRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.97, ALogP 3.01, HBA 8, HBD 1, PSA 114.65, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)CC1
InChIKey: WTLDZEUFKXXDSA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 619.52, ALogP 7.61, HBA 5, HBD 1, PSA 80.22, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: DQJFTGFZMLQLSL-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.4, ALogP 5.67, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: AYTKFIOHNQLZEV-NQEYLAKESA-N
Target: Dedicator of cytokinesis protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92608
Assay: Inhibition of Rac1 binding to biotinylated DOCK2 (unknown origin) by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2615.12
Compound (SMILES): Cc1cc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: NAYXNYHSSNTNLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 506.02, ALogP 5.76, HBA 4, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCNCCCN)C3=O
InChIKey: JBWPEZUVPGPKOS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 628.77, ALogP 2.92, HBA 9, HBD 4, PSA 146.1, QED 0.12
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3ccccc3c2)c1
InChIKey: ASBMTSPEURSTKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 372.86, ALogP 6.8, HBA 1, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): COc1ccc(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC
InChIKey: RUXUXXGSLJSRTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.92, ALogP 5.44, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Cc2ccccc2)c1)C(=O)O
InChIKey: XBJDNWWMNKQBSJ-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 571.56, ALogP 4.27, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(NCCN3CCOCC3)c12
InChIKey: SMAPSWRBVRFUNP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.33, ALogP 0.16, HBA 7, HBD 3, PSA 115.88, QED 0.73
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: PHOSPNGDTQABJW-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 799.31, ALogP 8.34, HBA 8, HBD 2, PSA 149.64, QED 0.08
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCCCC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: XHVUZDPSSIZFMD-NRFANRHFSA-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 HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 517.6, ALogP 7.4, HBA 3, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): CC1(C)NC(=O)c2c(F)cc(Nc3ccncn3)c(=O)n21
InChIKey: DWHJLJMQWMLRNN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 289.27, ALogP 0.96, HBA 6, HBD 2, PSA 88.91, QED 0.86
Compound (SMILES): COCCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: GSYGTKXBSHINHC-IBGZPJMESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.59, ALogP 3.83, HBA 8, HBD 4, PSA 108.4, QED 0.24
Compound (SMILES): N[C@H](COCc1ccccc1)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: UEKKKCYZHUSYAU-MRXNPFEDSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.37, ALogP 4.19, HBA 4, HBD 2, PSA 73.16, QED 0.65
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1
InChIKey: MEBXCGVUBPGFPC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 454.36, ALogP 3.24, HBA 7, HBD 2, PSA 101.1, QED 0.46
Compound (SMILES): C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-NWDGAFQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCNC3)nc21
InChIKey: DLDXMINZRQNSDI-CQSZACIVSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 400.92, ALogP 3.55, HBA 8, HBD 4, PSA 105.71, QED 0.49
Compound (SMILES): COC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)CC1C(=O)NO
InChIKey: ZXZCOCVCMACBLV-UHFFFAOYSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.59, ALogP 1.79, HBA 8, HBD 2, PSA 138.37, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIKey: AUMKLNKLOQWXJE-QXNDOOGCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1832.14
Compound (SMILES): COc1cc(C2(CF)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: OOCNXIMGJUAVSX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 563.47, ALogP 8.35, HBA 4, HBD 0, PSA 27.05, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3n2-c2ccccc2)o1
InChIKey: ZZMZUMDFPGVDAJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.46, ALogP 3.12, HBA 6, HBD 1, PSA 97.44, QED 0.55
Compound (SMILES): O=S(=O)(c1cc(N(S(=O)(=O)c2cccc(F)c2)S(=O)(=O)c2cccc(F)c2)c(Cl)cc1Cl)N1CCOCC1
InChIKey: UZLNSHZZJBQADE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.5, ALogP 3.88, HBA 7, HBD 0, PSA 118.13, QED 0.39
Compound (SMILES): N#Cc1c(N=Cc2ccco2)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIKey: URSYQRZVYWARTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.37, ALogP 3.9, HBA 5, HBD 1, PSA 83.32, QED 0.73
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc([N+](=O)[O-])cn4)CC[C@@H]32)C1
InChIKey: OINGRVYZOUPCBK-UZNJFETESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 429.56, ALogP 4.38, HBA 6, HBD 1, PSA 98.26, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RIXZFWWGBBBAOQ-YFGPIWOOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 970.19, ALogP -1.31, HBA 12, HBD 14, PSA 364.8, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: FYVIFNLHCUTEBN-BPXGVECKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 828.74, ALogP 0.96, HBA 8, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): COCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: JJBTZAOLOUXXSD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.17, ALogP 2.28, HBA 7, HBD 3, PSA 104.8, QED 0.23
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCC(N)C3)nc12
InChIKey: WHEDMAICUFWICE-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 histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 273.3, ALogP -0.16, HBA 4, HBD 3, PSA 118.1, QED 0.7
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C(F)F)sc3cc(O)ccc23)cc1
InChIKey: UIUMEJOAAFSJSD-KPKJPENVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.45, ALogP 7.1, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@H](C)N)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OKYHOBSZADFCSF-IFYLCWDUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 591.88, ALogP 8.09, HBA 5, HBD 1, PSA 78.62, QED 0.35
Compound (SMILES): CC(CO)C/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: JEADEAZMTYQUGS-DQSJHHFOSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 431.58, ALogP 5.31, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1Sc1cccc(C(=O)O)n1
InChIKey: XSUQPFDDIZFKEE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.34, ALogP 3.72, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
InChIKey: QLPBXLUVFUQXLE-CONSDPRKSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 524.78, ALogP 5.83, HBA 3, HBD 1, PSA 30.87, QED 0.24
Compound (SMILES): C[C@@H]1CN(C(=O)C(C)(C)O)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: NMPCSALLBCPIRX-BGYRXZFFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 558.69, ALogP 3.39, HBA 10, HBD 2, PSA 127.04, QED 0.38
Compound (SMILES): CN(CCc1ccc(C2CC2)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: AGFTURTXLJUQAU-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 340.48, ALogP 2.41, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): CCCC[S@+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: LKPKDKDBZLBUIC-NDEPHWFRSA-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.61, ALogP 4.62, HBA 8, HBD 1, PSA 92.68, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SGZNSGYEHFWLPO-XVEWJXJQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 2038.58
Compound (SMILES): O=C(c1coc(-c2ccc(Cl)cc2)n1)n1cccn1
InChIKey: LESKGVYPXMDPHA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 273.68, ALogP 2.88, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N(C)CCN5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: LIGPIGAGCDCBGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.6, ALogP 3.67, HBA 7, HBD 0, PSA 70.79, QED 0.39