lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(-c5cccnc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: SAAUWMLGQPLWMY-OITUCODZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing P450 reductase using 7-ethyl-O-resorufin as substrate after 45 mins in presence of NADPH by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.46, ALogP 4.88, HBA 3, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): O=C(c1cc(Sc2ccc(O)cc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: LITBTTMUJIFDBE-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.44, ALogP 4.11, HBA 5, HBD 3, PSA 81, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(O[C@H](C)c2ccccc2)c(Cl)c1
InChIKey: VEJOPZILHCUNGU-LLVKDONJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human His6-tagged RORgammat LBD (264 to 518 residues) assessed as reduction in biotinylated RIP140 co-activator recruitment after 1hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.76, ALogP 4.44, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): C#CCNC1CCc2c(OCCOc3cccc4ccccc34)cccc21
InChIKey: YISQGMYYGJQVNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 357.45, ALogP 4.51, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-]
InChIKey: PKMOCFPDFBAKKL-KPJFUTMLSA-M
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 2 hrs by fluorescence shift assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 416.62, ALogP 1.9, HBA 6, HBD 0, PSA 29.12, QED 0.61
Compound (SMILES): O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c1)C1=C(CCCC1=O)N2
InChIKey: WMMUFXBGCRRXIW-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin tagged H3 peptide ( 1 to 23 residues) and [3H]-Ac-CoA addition and measured after 60 mins by radioactive acetylation assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 512.39, ALogP 5.97, HBA 5, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: FPHUPMAOUFPYAY-UHFFFAOYSA-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 414.74, ALogP 4.62, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)s1
InChIKey: PBTTXCSQTZVTDM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 268.35, ALogP 2.73, HBA 5, HBD 1, PSA 64.69, QED 0.79
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1cc(C(=O)NCCOCCO)c[n+]2C.COS(=O)(=O)[O-]
InChIKey: QVTLTOVJHONAJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.41, ALogP 0.46, HBA 5, HBD 2, PSA 91.98, QED 0.55
Compound (SMILES): CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: WAFRKANDVIZBCC-SGLQPBQASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 549.67, ALogP 3.03, HBA 7, HBD 3, PSA 129.73, QED 0.47
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIKey: FMJFBLCBCXKHEJ-JVWAILMASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B 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-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.57, ALogP 4.39, HBA 5, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): Cc1oc2c(c1C(=O)OCCO)C(=O)c1ncccc1C2=O
InChIKey: LBKJTMPSZLNCRB-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.25, ALogP 0.91, HBA 7, HBD 1, PSA 106.7, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCNCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: KBOMGBJUPLPVAM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.95, ALogP 11.35, HBA 3, HBD 2, PSA 41.49, QED 0.11
Compound (SMILES): CC(C)(CO)Cn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIKey: GKLSWCVTHGCHNP-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 447.95, ALogP 2.9, HBA 8, HBD 1, PSA 102.9, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: HDUFEAROPVQRMB-WITLFUPKSA-O
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin)
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1995.28
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2coc3ccccc23)C(=O)O1
InChIKey: PKUWFMAWUYFHHA-MDWZMJQESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.39, ALogP 3.08, HBA 6, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cc6ccccc6[nH]5)nn34)ccnc2c1
InChIKey: QXHQEQPUACOBBC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.48, ALogP 4.47, HBA 8, HBD 1, PSA 90.22, QED 0.44
Compound (SMILES): CCS(=N)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1
InChIKey: CCKOWIOXPGGQGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.56, ALogP 4.9, HBA 6, HBD 2, PSA 103.04, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: PEVBGYRTATYALM-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): CSc1nnc(-c2ccc(CNC(=O)c3ccccc3)nc2)o1
InChIKey: LPLATFYEDDYNED-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.38, ALogP 2.78, HBA 6, HBD 1, PSA 80.91, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCOCC1
InChIKey: DQHTXJIRNIJVFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 838.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 513.56, ALogP 3.51, HBA 11, HBD 3, PSA 131.35, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
InChIKey: NJWAUKHMSHZTLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 359, ALogP 1.56, HBA 3, HBD 2, PSA 97.46, QED 0.84
Compound (SMILES): Cc1ccc(C(C)Nc2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)c(C)c1
InChIKey: SVQCMDHUVKEZPE-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.51, ALogP 4.81, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JUGZPBNQEQTHMX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cell membranes assessed as inhibition of OT-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.73, ALogP 1.87, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): CCCc1cc(O)nc(SC(C)C(=O)Nc2cc(C)no2)n1
InChIKey: XLBVMDWJHXVPCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as change in erythrocyte morphology incubated for 3 hrs with occasional gentle stirring for every 30 min measured for every 12 hrs by microscopic analysis
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 322.39, ALogP 2.55, HBA 7, HBD 2, PSA 101.14, QED 0.62
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2cccc(OC)c2)c1
InChIKey: GEKMFGDHSAUEKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 600.69, ALogP 4.84, HBA 8, HBD 4, PSA 153.32, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)O)C1=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FHOCRRIOGVQSIY-VTEZNBCQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 3809.26
Compound (SMILES): COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)ccn1.[Na+]
InChIKey: RYYFJYUUBLAVKS-PDUGTDTCSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: HZABZKYZDQPWMV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 581.7, ALogP 5.41, HBA 8, HBD 0, PSA 97.63, QED 0.24
Compound (SMILES): Cn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)n1
InChIKey: WWSSAJMOUMFEBT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.28, ALogP 5.32, HBA 5, HBD 2, PSA 96.33, QED 0.44
Compound (SMILES): C/C(=N\Nc1nc(C)c(C)s1)c1ccc(Cl)c(Cl)c1
InChIKey: DIBIKXIGRKHTTR-CAOOACKPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain preincubated for 10 mins followed by Z-FR-AMC substrate addition measured for 5 mins at 12 secs time interval by flow cytometry relative to control
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.24, ALogP 4.9, HBA 4, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): CC(C)[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: GSQNBGBEJADUSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 278.24
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5
InChIKey: CKZUVSFCIJFOQW-NXASZBTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]BNtxA from mouse MOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 389.46, ALogP 2.03, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): COc1ccc(-c2cccc(F)c2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: JINLLZZVHTUXJX-BBXFGWPUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs in presence of co-corrector 3-[(2R,4R)-4-({[l-(2,2-difluoro-l,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 604.74, ALogP 7.38, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): COC1=CC2(C=C(OC)C1=O)C(c1ccccc1)=C(c1ccc(C(F)(F)F)cc1)C(=O)N2C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1OC
InChIKey: MHUNMTYDVYCIEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 746.78, ALogP 7.06, HBA 8, HBD 1, PSA 112.63, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2)cn1
InChIKey: DLWKJDJQRZWKCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.46, ALogP 5.13, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)c2c(N)c(C(N)=O)c3ccccn23)cc1
InChIKey: USJAYFUYJWFAQH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: Inhibition of Plasmodium falciparum recombinant His-tagged CDPK1 expressed in Escherichia coli BL21(DE3) after 1 hr in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.33, ALogP 2.16, HBA 4, HBD 2, PSA 90.59, QED 0.72
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(F)c(Br)c4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(F)c(Br)c4)cc23)cc1
InChIKey: JZBYYGGLNOTWLD-ILMCGJENSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 822.51, ALogP 9.47, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: WNIHUASJDPZNNX-JOCHJYFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
InChIKey: XCYCMOIAODQLHH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 505.61, ALogP 6.05, HBA 3, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: ZZVZXEXBPBANNT-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 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1
InChIKey: WLSXINVPTHYSNM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 484.57, ALogP 5.62, HBA 4, HBD 0, PSA 51.66, QED 0.28
Compound (SMILES): CCN(C(=O)Oc1ccc(F)cc1)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: MRTNNCLFDKSIJW-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.45, ALogP 4.18, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): COc1cccc2cc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NCc3c(C)cccc3C)C(C)C)oc12
InChIKey: NPWGXGTYNITJKW-WYFDDLIVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 728.91, ALogP 4.9, HBA 8, HBD 4, PSA 150.21, QED 0.15
Compound (SMILES): CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3cccs3)CC4)cc2)CC1
InChIKey: HJQKWOXORZNNPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 485.64, ALogP 3.31, HBA 6, HBD 2, PSA 98.4, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Cl)c(C(F)(F)F)c2)ccc1=O
InChIKey: HNBIYJXTHLOAMC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 525.87, ALogP 5.83, HBA 6, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): Cc1nnn2c1-c1ccc(C(O)C(F)(F)F)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: IENHPOBVKKOOQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 408.81, ALogP 4.65, HBA 5, HBD 1, PSA 54.18, QED 0.67
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc(Cl)cc3)ccc12
InChIKey: FXIPUJIHGIRLDQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.98, ALogP 7.1, HBA 2, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIKey: USAXUWZJQPBEDO-ABYGYWHVSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 477.6, ALogP 4.99, HBA 5, HBD 2, PSA 80.92, QED 0.41
Compound (SMILES): CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CTNHZEZBBGIUJB-HRQAAHFGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.73, ALogP 5.08, HBA 4, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl
InChIKey: RQLHTMJZTODOCE-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.24, ALogP 3.4, HBA 5, HBD 2, PSA 126.61, QED 0.52
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3ccc(/N=C(\C)OC(C)=O)cc23)c1
InChIKey: FFJHEOFLCXZBCM-CVKSISIWSA-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 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.46, ALogP 5.06, HBA 8, HBD 1, PSA 98.59, QED 0.27
Compound (SMILES): N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: ZHEPPBPVKCEYIQ-OFNKIYASSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 483.46, ALogP 4.3, HBA 4, HBD 2, PSA 81.42, QED 0.52
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(O)cc4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(O)cc4)cc23)cc1
InChIKey: QXWRXHYUARTAJR-PFUSVQNESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 660.73, ALogP 7.08, HBA 6, HBD 6, PSA 154.96, QED 0.07
Compound (SMILES): O=C1c2c(cccc2OCc2ccccc2)CC1Cc1ccc(O)cc1
InChIKey: FMVBUFFZMRGXDU-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 344.41, ALogP 4.57, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: YCNKUIFVRZSRNL-QZTJIDSGSA-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 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 421.35, ALogP 2.88, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: RMUIESAKLYZBFA-AZUAARDMSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 427.91, ALogP 4.08, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C(F)(F)F)c2)c1
InChIKey: DLKPQCXJWGGPQA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.36, ALogP 5.46, HBA 4, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)cc(C(F)(F)F)c5)CC4)cc3)cc2n1
InChIKey: ZPXXVJYFXNATQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 40.37 nM (pChEMBL 7.389999866485596)
Descriptors: MW 570.37, ALogP 6.02, HBA 5, HBD 3, PSA 110, QED 0.25
Compound (SMILES): C/C(=C\CCP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIKey: PHPOKDQSFOLAPS-LESCHLGKSA-K
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interferon gamma production in response to K562 cells preincubated for 4 hrs with K562 cells followed by 11 days incubation post compound wash out with subsequent coculturing with Vgamma9Vdelta2 T cells for 20 hrs by ELISA
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 260.12, ALogP 0.61, HBA 4, HBD 4, PSA 124.29, QED 0.41
Compound (SMILES): O=C(O)c1cc(I)c(-n2cccc2)c(I)c1O
InChIKey: YWYHXCFRZDCHOC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to p53 Y220C mutant (unknown origin)
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.99, ALogP 3.09, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: CMTAUAIINILRPR-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: IRSPKLHDNRKDAA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 232.35, ALogP 3.22, HBA 3, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cc(Br)cc(C(F)(F)F)c5)c4)s3)ccc2C1=O
InChIKey: KZMUAZDDGJPRJS-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 608.46, ALogP 6.64, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): CC(C)=CCc1c(-c2cc3ccc(O)cc3o2)cc2c3c1O[C@@]1(C)CCC([C@@H]3C1)C(C)(C)O2
InChIKey: MGQFZUKDGZUBJQ-KHNHWYIKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 444.57, ALogP 7.52, HBA 4, HBD 1, PSA 51.83, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: KLALAKLAJQYBFR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.87, ALogP 4.86, HBA 5, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: UNYWVKOJNHJOFG-RIUHWNRSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 40180 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.91, ALogP 5.54, HBA 4, HBD 0, PSA 45.56, QED 0.54
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1
InChIKey: CDHBSEDIQQVANJ-WAUBUAMCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.48, ALogP 4.01, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC4NC(=O)NC4=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: LNKBZOURKIVIIO-ABQAYXAOSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.69, ALogP 4.24, HBA 4, HBD 4, PSA 98.66, QED 0.45
Compound (SMILES): CC(C)=CCCC(C)CC(=O)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: DVXMUIQYYZDABT-LSMPXOGUSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human recombinant alpha-galactosidase A using 4-MU-alpha-d-galactopyranoside as substrate by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.43, ALogP -0.07, HBA 5, HBD 5, PSA 101.82, QED 0.42
Compound (SMILES): CCCCCCOc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: FDXOJRILQYEOOD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.4, ALogP 4.16, HBA 4, HBD 1, PSA 75.01, QED 0.74
Compound (SMILES): CCN(CCc1ccccn1)Cc1csc(C2CCCC2)n1
InChIKey: IPDISBGZXJSTOA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.49, ALogP 4.26, HBA 4, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): N#Cc1c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)nc(S)nc1-c1ccc(Cl)cc1
InChIKey: KGOFEUPTQINBPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 27.88 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.94, ALogP 5.99, HBA 7, HBD 3, PSA 124.78, QED 0.2
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: XRBKOZJRVVRZRH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 265.31, ALogP 3.85, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CN(CCCCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: YUDTTWNDIWVWMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 330.86, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1
InChIKey: ZOQPXTUPEZCAGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrate pretreated for 30 mins followed by substrate addition measured after 1 hr by IMAP assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): O=C(NCCCCCCNCc1c[nH]c2ccccc12)c1cc(Cl)nc(Cl)c1
InChIKey: YPGLQZHTOGJODD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.36, ALogP 4.95, HBA 3, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): Oc1ccc(F)cc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: AOVCXKFOAYKQOI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 325.32, ALogP 4.06, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): COc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4cnn(C)c4)cc3)CC2)nc1
InChIKey: CDLMIUHABDOHHW-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 427.53, ALogP 2.76, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OIDCHMDJOMZFIX-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 429.46, ALogP 4.5, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIKey: HVQYZYIFVKBRGI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 460.84, ALogP 6.19, HBA 3, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O
InChIKey: VRLMPUXFAPNKKK-IARZGTGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 630.75, ALogP 0.34, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(F)c3)cccc21
InChIKey: AFNPPZSINPKUHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.36, ALogP 3.61, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1Br)C2.[Br-]
InChIKey: HJANHZWEMNJHRA-UHFFFAOYSA-M
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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 453.36, ALogP 4.4, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: FRQVIWIHNUYHNT-ZBZVAINTSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 639.78, ALogP 2.68, HBA 11, HBD 4, PSA 151.65, QED 0.16
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5ncon5)ccc43)c3ccccc3)cc2)CC1
InChIKey: BEBIBSIUUZHXBI-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 549.64, ALogP 3.88, HBA 8, HBD 2, PSA 106.84, QED 0.33
Compound (SMILES): Cc1ccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)cc1.[Cl-]
InChIKey: NYCCUMXEACYNMX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@H](C)C4)snc3c2)ccc1N
InChIKey: VOFMQYIALBSDFI-VXGBXAGGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.48, ALogP 3.56, HBA 7, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HYMRFSFEPZGASK-XJIZABAQSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 246.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1203.42
Compound (SMILES): Clc1cncc(-c2ccc3cc[nH]c3c2)c1
InChIKey: JOCQDKSUHNJZEM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: DZVJSQDDINENEJ-VZRZFWOCSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 534.66, ALogP 5.98, HBA 8, HBD 0, PSA 117.22, QED 0.09
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCCC2)CC3)c1
InChIKey: QTUXMVZZQMHBAN-FTJBHMTQSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 494.66, ALogP 3.51, HBA 6, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cccc2ncccc12)c1cc(Cl)ccc1Cl
InChIKey: JIZKGCYWOVMVJN-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.23, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: LRLGKFPDGBTGTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 615.72, ALogP 3.91, HBA 9, HBD 5, PSA 165.65, QED 0.13
Compound (SMILES): NCCCC(=O)Nc1ccc2[nH]nc(N)c2c1
InChIKey: LOBZSZRQXPGBHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 233.28, ALogP 0.82, HBA 4, HBD 4, PSA 109.82, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCCO
InChIKey: RTYBJAJUHLHGKX-QHCPKHFHSA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 524.64, ALogP 3.06, HBA 7, HBD 4, PSA 137.32, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2CC(c2ccccc2)CC3=O)cc1
InChIKey: OPUYATOWSQLHRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 295.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 367.43, ALogP 2.43, HBA 5, HBD 1, PSA 95.05, QED 0.77