lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2csc3ccccc23)C(=O)O1
InChIKey: XELZELDAOXMYOD-JYRVWZFOSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 374.46, ALogP 3.55, HBA 6, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(N)=O
InChIKey: ZZEFIZCWHLCWRV-IRGGMKSGSA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells after 30 mins by 3-FAM labelled fluorescence polarization assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 632.83, ALogP -0.68, HBA 7, HBD 7, PSA 191.75, QED 0.08
Compound (SMILES): Cl.Fc1ncccc1CN[C@H]1[C@H]2Cc3ccccc3[C@H]21
InChIKey: IXNBTFJPUQSIGB-HWKASLJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.31, ALogP 2.65, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(-c2cc3ccc(O)c(C/C=C(\C)CCC=C(C)C)c3o2)c1
InChIKey: GTHVEULEJBVBSV-SRZZPIQSSA-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 = 47210 nM (pChEMBL 4.329999923706055)
Descriptors: MW 460.61, ALogP 8.26, HBA 4, HBD 2, PSA 62.83, QED 0.32
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: FSUITQAGRPZIPC-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 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: FGNZWWUIEKGEPN-VWNXMTODSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.61, ALogP 2.17, HBA 6, HBD 2, PSA 56.32, QED 0.72
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(F)c(Cl)c3)n2)n[nH]1
InChIKey: AMMZKHYVESSTRS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.85, ALogP 3.62, HBA 7, HBD 3, PSA 90.99, QED 0.6
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1nc2cc(F)c(F)cc2[nH]1
InChIKey: NCNGFPBPLPTBFJ-PMACEKPBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.43, ALogP 2.64, HBA 5, HBD 4, PSA 125.79, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(OCCCCN2CCN(C3CCCO3)CC2)cc1
InChIKey: DMRBAHITZCRGNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.54, ALogP 3.9, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3cccc(C(F)(F)F)c3)c2)c2ccccc21
InChIKey: IXWUGJUUAZGDEO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 466.42, ALogP 5.94, HBA 4, HBD 2, PSA 88.4, QED 0.39
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: DZCYRAQDBABOGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at recombinant human adenosine A1 receptor transfected in CHO cells assessed as inhibition of CCPA-induced cAMP accumulation preincubated for 10 mins followed by CCPA addition by GloSensor cAMP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.37, ALogP 3.38, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): C#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: LTZWHTYUYWWLJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 274.2
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccccc4F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: HKVSNIKASHTFPT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 647.73, ALogP 5.59, HBA 9, HBD 2, PSA 114.49, QED 0.2
Compound (SMILES): CCCCCCCCOc1cccc(C(=O)NO)c1
InChIKey: MCCDDFLGXJQISS-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 17420 nM (pChEMBL 4.760000228881836)
Descriptors: MW 265.35, ALogP 3.54, HBA 3, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OCCCN4CCOCC4)ccc3n2)cc1
InChIKey: GBCNIHVJHDAKGF-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 533.71, ALogP 5.66, HBA 7, HBD 0, PSA 56.29, QED 0.26
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: FYCDRDKCLCKLEO-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 = 20690 nM (pChEMBL 4.679999828338623)
Descriptors: MW 535.33, ALogP 4.76, HBA 7, HBD 2, PSA 114.79, QED 0.34
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC(C)C)c(Cl)c1Cl
InChIKey: TWXFDOYZBJAPPB-SNVBAGLBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.3, ALogP 3.87, HBA 4, HBD 4, PSA 120.52, QED 0.52
Compound (SMILES): CC[n+]1cc(C(=O)NC)cc2c(OC(=O)N(C)C)cccc21.[I-]
InChIKey: UEBNZVLEYPTGKP-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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 302.35, ALogP 1.57, HBA 3, HBD 1, PSA 62.52, QED 0.88
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(F)c4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(F)c4)cc23)cc1
InChIKey: TYMCMPBQERQCQQ-FTNJMUCTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 664.72, ALogP 7.94, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): Cc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12
InChIKey: YFJJZXZGDJNDNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 242.21, ALogP 0, HBA 6, HBD 3, PSA 112.39, QED 0.61
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1
InChIKey: DAJJXHRMJCRACT-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 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.33, ALogP 2.46, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CN3CCOCC3)cc2)cc1
InChIKey: DOHVKNMFGMZDSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.56, ALogP 0.38, HBA 7, HBD 3, PSA 131.19, QED 0.46
Compound (SMILES): O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
InChIKey: KIQQKSZGGUYBLS-FXINVYLVSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate pretreated for 10 mins followed by substrate addition measured every 2 mins for 6 mins
Measurement: IC50 = 95400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 596.54, ALogP -2.19, HBA 15, HBD 9, PSA 245.29, QED 0.16
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(F)c(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: BGKLEHNDEIFNFW-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 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3cccc([N+](=O)[O-])c3)c2)cc1
InChIKey: CTIDVDPLXAFVRC-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 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 483.52, ALogP 5.42, HBA 6, HBD 0, PSA 94.8, QED 0.22
Compound (SMILES): COc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: RCBNBIIXUWQKRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.36, ALogP 1.78, HBA 6, HBD 2, PSA 62.31, QED 0.9
Compound (SMILES): O=C(c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIKey: CFHAIDVIFSBRAM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 457.37, ALogP 3.12, HBA 9, HBD 0, PSA 121.63, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZEPNZOWEOMSUTC-BSYVCWPDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.52, ALogP 2.53, HBA 8, HBD 2, PSA 161.83, QED 0.29
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2cccs2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIKey: WRSMPQWWXMANHU-FNZWTVRRSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.62, ALogP 5.27, HBA 6, HBD 2, PSA 80.92, QED 0.36
Compound (SMILES): CC(C(=O)Nc1cccc2cccnc12)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: NDZHRVUZTBHVJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 436.44, ALogP 6.13, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
InChIKey: KXEBAHZXFYBNHJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 509.05, ALogP 3.38, HBA 7, HBD 0, PSA 94.27, QED 0.36
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BYZCNAKZYXERPN-LJQANCHMSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 468.52, ALogP 3.14, HBA 8, HBD 1, PSA 108.27, QED 0.46
Compound (SMILES): CCc1ccncc1C#CCN.Cl.Cl
InChIKey: DRKANXYRBYFMJP-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 160.22, ALogP 0.95, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: WTLOLEABJQFNIK-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 475.54, ALogP 4.74, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4Cc4ccccc4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: JDQINODOXYODCW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 643.77, ALogP 5.32, HBA 9, HBD 2, PSA 114.49, QED 0.2
Compound (SMILES): C#CCNCCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: MORHPMMPNZFVSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.46, ALogP 1.12, HBA 6, HBD 3, PSA 79.69, QED 0.38
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(F)ccc3c2Cn2ccnc2)cc1
InChIKey: PQSIQNKHTIBOHQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 309.32, ALogP 4.36, HBA 2, HBD 1, PSA 33.61, QED 0.6
Compound (SMILES): Cc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12
InChIKey: PNMWZMQRULSUIP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 443.51, ALogP 6.08, HBA 4, HBD 3, PSA 96.69, QED 0.29
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: HFMMBBOELQDPBN-LADGPHEKSA-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 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.94, ALogP 5.08, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCc2ccccc2)cn1
InChIKey: SNWNJFDVAIFIDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.41, ALogP 3.63, HBA 4, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(Cl)cccc2Cl)ccc1O
InChIKey: JAENIWXIPVMZIV-SOFGYWHQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 323.17, ALogP 4.6, HBA 3, HBD 1, PSA 46.53, QED 0.66
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](C)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: JWRMIUMMECYEMM-ZLPAWPGGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by HTRF method
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 3481.82
Compound (SMILES): Cc1csc(-c2c(C(F)(F)F)oc3cc(O)c(C)cc3c2=O)n1
InChIKey: MLIVIWFJXJNITH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 341.31, ALogP 4.26, HBA 5, HBD 1, PSA 63.33, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3)CC2)cc1
InChIKey: IUMNNJUDXBYJQN-IBGZPJMESA-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: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 501.59, ALogP 2.66, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1cccc(-c2ccccc2)c1
InChIKey: LETYEXDVBXLJLM-RBBKRZOGSA-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 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 423.92, ALogP 5.35, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(F)c1
InChIKey: WTYWHWHXCGJIGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 407.4, ALogP 4.49, HBA 6, HBD 1, PSA 86.47, QED 0.51
Compound (SMILES): CN(C)Cc1cc(I)c(-n2cccc2)c(I)c1O
InChIKey: OVIFVKOOUZRKHC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 468.08, ALogP 3.45, HBA 3, HBD 1, PSA 28.4, QED 0.7
Compound (SMILES): Cc1sc2[nH]c(=O)n(O)c(=O)c2c1C
InChIKey: JBTUJZWNKYXXKL-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.23, ALogP 0.61, HBA 5, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: YGEYPOXXEWLOSI-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 503.05, ALogP 5.71, HBA 5, HBD 2, PSA 66.31, QED 0.27
Compound (SMILES): NC(=O)c1cc2ccccc2n1Cc1cccc(C(=O)O)c1
InChIKey: ZCFMMELHPIZSLP-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.31, ALogP 2.49, HBA 3, HBD 2, PSA 85.32, QED 0.77
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIKey: VJWBFHHNHSCDIC-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 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.72, ALogP 4.26, HBA 4, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(-c2cc3ccc(O)cc3o2)c1C/C=C(\C)CCC=C(C)C
InChIKey: RWCKNTGKPWFFSO-SRZZPIQSSA-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.61, ALogP 8.26, HBA 4, HBD 2, PSA 62.83, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cc(F)cc(Cl)c1
InChIKey: NQZUTNYOJZPTQU-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.66, ALogP 5.15, HBA 3, HBD 1, PSA 55.17, QED 0.48
Compound (SMILES): CO[C@H]1O[C@](C)(c2nccc3cc4c(cc23)OCO4)c2ccc3c(c21)OCO3
InChIKey: DTELHNAUJWFUDO-SFTDATJTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.37, ALogP 3.63, HBA 7, HBD 0, PSA 68.27, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccccc3)c2)cc1
InChIKey: MYTLFXDCYDWWAZ-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.55, ALogP 5.55, HBA 4, HBD 0, PSA 51.66, QED 0.32
Compound (SMILES): C/C(CN)=C(/F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUKMAAVKUIIBCS-XXGJDRSASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): N#Cc1cn(Cc2nc3ccccc3n2CCCCO)c2ccccc12
InChIKey: AFASHXQPZINLRO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.42, ALogP 3.68, HBA 5, HBD 1, PSA 66.77, QED 0.54
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12
InChIKey: RCAWORNTZZBUQQ-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 274.37, ALogP 2.48, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: XXTKGZBAEDFNBB-FXRSIHFYSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 946.2, ALogP 0.55, HBA 12, HBD 11, PSA 324.71, QED 0.05
Compound (SMILES): Cc1nccc(C(=O)Nc2cc(NC(=O)c3ccccc3)ccc2C)n1
InChIKey: HGOQJTSXBMYCCE-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P0A0H2
Assay: Inhibition of bacterial ErmC' assessed as decrease in rRNA methylation preincubated for 15 mins followed by S-adenosyl-L-[methyl3H]methionine addition measured after 2 hrs by scintillation counting method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 346.39, ALogP 3.6, HBA 4, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): Oc1cc(Cl)ccc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: QZRPLAQFYQNRKL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 341.77, ALogP 4.58, HBA 3, HBD 2, PSA 53.84, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: YHLJUZQZCPCIDZ-LPHFBENJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 563.63, ALogP 0.31, HBA 9, HBD 5, PSA 185.61, QED 0.14
Compound (SMILES): COc1ccc(N2C(=O)/C(=N/C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1
InChIKey: JIMWBORPLXBPBJ-XLVZBRSZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 9.82 nM (pChEMBL 8.010000228881836)
Descriptors: MW 467.55, ALogP 5.1, HBA 4, HBD 2, PSA 74.16, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cc(F)cc(F)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: VKSLQLHBEOIYLK-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 409.48, ALogP 2.32, HBA 4, HBD 3, PSA 93.45, QED 0.61
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NC(C)CCCCCCC(=O)N1Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: IRWGNUOFHCPAJJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 699.08, ALogP 8.81, HBA 5, HBD 2, PSA 100.73, QED 0.18
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1F
InChIKey: HWFHDTGSONIMIP-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 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 356.18, ALogP 4.08, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1cc2c(OCCN(C)C)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: JNKBJOZJNGEUSN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.47, ALogP 4.23, HBA 7, HBD 0, PSA 62.28, QED 0.43
Compound (SMILES): O=C(CCCCC1CCCCC1)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: WIIQNUSVGLUNJE-YQFWSFKMSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.45, ALogP 0.3, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIKey: XFYBEVQJFKVXIY-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 = 122.81 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): COc1cc2ncc(-c3ccc4cn[nH]c4c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: HZEXCBOAPVVPMI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.46, ALogP 3.46, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): COCCNCCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIKey: ZJUYODJGAMVAAC-RDPSFJRHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 434.54, ALogP 2.32, HBA 5, HBD 3, PSA 84.39, QED 0.45
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCN=[N+]=[N-])C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: DIACDDABYDEERE-FJXZVBKQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 586.04, ALogP 5.85, HBA 9, HBD 0, PSA 153.96, QED 0.08
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(O)cc1
InChIKey: WCYOCOYUGMOJMP-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.45, ALogP 4.22, HBA 6, HBD 2, PSA 80.68, QED 0.69
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](Cc1ccc2ccccc2c1)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: DWRQSKNPPCQKGP-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 = 304.2 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1203.42
Compound (SMILES): [3H]c1ccc(C)c(NC(=N)Nc2cc([3H])ccc2C)c1
InChIKey: OPNUROKCUBTKLF-JVDRHMSSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: QPPHCBBJRRBWSW-IUCAKERBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 365.31, ALogP 1.39, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): CCCCCCCCCCCCOc1cc(C(=O)NO)ccc1OC
InChIKey: OVRYDVWULBIRIN-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 351.49, ALogP 5.11, HBA 4, HBD 2, PSA 67.79, QED 0.28
Compound (SMILES): COc1ncccc1CN1C(=S)SCC1(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: VRMLAKIWYAFDRA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 545.66, ALogP 3.34, HBA 9, HBD 2, PSA 110.22, QED 0.43
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc3ncccc23)c(C)cc1Cl
InChIKey: KRBJZAUCNYFNKR-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 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 346.84, ALogP 4.31, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: LUTGPKYBTPTJKM-SYZQJQIISA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 627.73, ALogP 4.63, HBA 9, HBD 5, PSA 165.65, QED 0.1
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCc4ccccc4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: GNBJGUQMNUOVFS-AAAPINIHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3825.39
Compound (SMILES): Cc1oc2c(c1C(=O)OCCc1cn(CCC(=O)O)nn1)C(=O)c1ncccc1C2=O
InChIKey: CBTZOBXJBVBNBB-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 424.37, ALogP 1.22, HBA 10, HBD 1, PSA 154.48, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)Oc3ccccc3)CCC3(CCNCC3)C2)cc1Cl
InChIKey: UWGVCRPMVQGAAN-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.98, ALogP 4.02, HBA 6, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@H](CCO)Cc2ccccc23)c(C)c1
InChIKey: ADELOPDOYZCDJW-PSJAQFSKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.54, ALogP 4.55, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: WDSMKUOYFZJIPU-DQVLGKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)cc1
InChIKey: KNFJPWPERDMMOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.83, ALogP 1.47, HBA 8, HBD 1, PSA 92.71, QED 0.84
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: AKFDATPUGCDDEH-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 598.75, ALogP 3.84, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: PEYVELBXXMIVMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.0598 nM (pChEMBL 10.220000267028809)
Descriptors: MW 296.37, ALogP 2.38, HBA 5, HBD 2, PSA 49.42, QED 0.91
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: WTBPQVUWDALLHT-UJBWHNJESA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 898.92, ALogP -2.2, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): Cc1ccn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: UUEFCGANTCQPQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 356.44, ALogP 3.8, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CSC(=S)N/N=C/c1ccncc1
InChIKey: IKXIXCRRDKIJLW-UXBLZVDNSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.31, ALogP 1.65, HBA 4, HBD 1, PSA 37.28, QED 0.46
Compound (SMILES): CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: HRGCZQNCQLHYRL-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1167.38
Compound (SMILES): NC(=O)c1cc2ccc(OCC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: KXXHZMLDLNDFRT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.36, ALogP 3.69, HBA 4, HBD 2, PSA 94.55, QED 0.63
Compound (SMILES): Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1
InChIKey: OWWMFASLJBNPBO-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 464.01, ALogP 4.26, HBA 3, HBD 4, PSA 89.94, QED 0.34
Compound (SMILES): C=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1
InChIKey: LSHVGZUGKOCADJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 325.31, ALogP 4.5, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)CCOc1cccc2[nH]c3ccccc3c12
InChIKey: JMJWLUAPSNGOOD-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 15110 nM (pChEMBL 4.820000171661377)
Descriptors: MW 517.07, ALogP 6.1, HBA 5, HBD 2, PSA 66.31, QED 0.24