lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2ncc(-c3ccc(Oc4ccccc4)cc3)o2)cc1O
InChIKey: ALHJGMBPNMGEFO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.35, ALogP 5.21, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)ccc3n2)cc1
InChIKey: XFBWAOKZRJKTSZ-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 434.58, ALogP 5.95, HBA 5, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(OC)cc(OC)c3n2)cc1
InChIKey: SAMXDQRGFGIMMH-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 558.68, ALogP 6.16, HBA 8, HBD 0, PSA 71.51, QED 0.2
Compound (SMILES): CCCCCOc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: CXPHHVJBUOYZLZ-PXLXIMEGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.51, ALogP 4.48, HBA 3, HBD 2, PSA 59.64, QED 0.32
Compound (SMILES): Cc1cccc2[nH]c(-c3cc4ccccc4n3Cc3ccccc3)nc12
InChIKey: QYVOCWTYKBGYRP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 387.37 nM (pChEMBL 6.409999847412109)
Descriptors: MW 337.43, ALogP 5.54, HBA 2, HBD 1, PSA 33.61, QED 0.46
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIKey: AKJKJYJADVPJEV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(/C=C/c5ccccc5)cc4c32)ccc1C
InChIKey: CEJHRMYKGWBHHX-ZHACJKMWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 457.53, ALogP 6.14, HBA 4, HBD 1, PSA 63.99, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)CSC(=S)N/N=C/c2cccc(C)n2)cc1
InChIKey: PYOIWXHZRBSQOK-VCHYOVAHSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 358.49, ALogP 3.28, HBA 5, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): CCCOC(=O)Cc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: ZZHZFBRBXATLFN-MHWRWJLKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.39, ALogP 1.74, HBA 4, HBD 2, PSA 76.71, QED 0.36
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)Cc2ccccc2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZITUSIMEUFSBGD-IBGZPJMESA-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 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 528.06, ALogP 4.48, HBA 7, HBD 3, PSA 127.07, QED 0.29
Compound (SMILES): Cc1cccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c12
InChIKey: LLIBKWVSSSILHU-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.36, ALogP 3.06, HBA 3, HBD 2, PSA 85.32, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(C3(O)CSC(=S)N3Cc3cccnc3)cc2)c(C)c1
InChIKey: VQIZOVABTHXKGQ-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 499.68, ALogP 4.49, HBA 6, HBD 2, PSA 82.53, QED 0.48
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1
InChIKey: NPUWKDPBMLZNJM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 502.6, ALogP 4.39, HBA 8, HBD 2, PSA 111.03, QED 0.26
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2Br)cc1
InChIKey: RSOSIENOPSGTLO-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 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 307.14, ALogP 3.73, HBA 2, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): O=c1oc2cc(O)ccc2c(Oc2ccc(OCCN3CCCC3)cc2)c1-c1ccc(O)cc1
InChIKey: ANVLDWZJCXQAEK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.5, ALogP 5.14, HBA 7, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)COC3=C(F)F)c2)cn1
InChIKey: UQVVDBVREMLAII-GOSISDBHSA-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 = 151.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.35, ALogP 2.59, HBA 7, HBD 2, PSA 111.72, QED 0.81
Compound (SMILES): O=C(CCCCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCCCn2ccnc2)s1)NO
InChIKey: FVLQFSUNDROJBC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.64, ALogP 4.15, HBA 8, HBD 3, PSA 112.38, QED 0.15
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RLQLKZTYUYIWDB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.64, ALogP 5.18, HBA 7, HBD 1, PSA 63, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1
InChIKey: MWYDZOGYPFSWHW-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 374.44, ALogP 4.82, HBA 5, HBD 2, PSA 72.06, QED 0.51
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccc3ccccc3c2)c1
InChIKey: HOXLTGNIFJUOIA-NRFANRHFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 504.55, ALogP 1.19, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Br)cc1
InChIKey: YXEYOFVHHBSTGO-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 515.39, ALogP 5.15, HBA 7, HBD 1, PSA 86.75, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: CHPBHMSZQMSCEO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 in human MDA-MB-231 cells preincubated for 15 mins followed by biotinylated TN41003 addition measured after 30 mins by rhodamine staining-based assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.51, ALogP 3.49, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C/C(C=O)=C\Cc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: DESPNTUGAPFHSX-YIXHJXPBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.44, ALogP 4.45, HBA 7, HBD 3, PSA 117.2, QED 0.41
Compound (SMILES): CN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2C)[C@H]2CCCc3cccnc32)CC1
InChIKey: RHSXOHDQPQXKJI-SXOMAYOGSA-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 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447.67, ALogP 3.46, HBA 5, HBD 0, PSA 25.85, QED 0.65
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)nc1C
InChIKey: LXHVNSRNPIAUDK-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3c(c2)OCCO3)S1
InChIKey: CUJCHVKOAKXLJG-POHAHGRESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.27, ALogP 1.78, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(Cl)cc5)c4)s3)ccc2C1=O
InChIKey: ZMISIZQDUYSQOM-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 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 496.01, ALogP 5.52, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)cc2)c1
InChIKey: HQQPDLQQGSSWBV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 442.52, ALogP 5.92, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2CCN(C)C
InChIKey: XNFFVEBJMATENH-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.47, ALogP 3.41, HBA 5, HBD 0, PSA 58.81, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CCNC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: BABCYRKFETVCKL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) pre-incubated for 20 mins before S-Butyrylthiocholine iodide substrate addition by Ellman reagent based spectrophotometry
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.39, ALogP 2.23, HBA 6, HBD 4, PSA 119.33, QED 0.58
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: PBBNRZYWKQOVEJ-NPSJJVBESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 915.11, ALogP -1.19, HBA 10, HBD 10, PSA 303.14, QED 0.07
Compound (SMILES): NC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WAYVRUCLBXYJOY-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 359.33, ALogP 1.16, HBA 7, HBD 5, PSA 150.31, QED 0.29
Compound (SMILES): CCOC(=O)n1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1Cc1ccccc1
InChIKey: IWCAIRPFDMDUGD-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 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 426.54, ALogP 4.9, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): COc1cc(O)c2ccccc2c1N
InChIKey: JIUMVMXXQIQAKP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of KAT3B catalytic domain (1284 to 1673 residues) (unknown origin) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 189.21, ALogP 2.14, HBA 3, HBD 2, PSA 55.48, QED 0.53
Compound (SMILES): OCCCCn1c(Cn2ncc3ccncc32)nc2ccccc21
InChIKey: UYEQJFQWWCIWTD-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.38, ALogP 2.6, HBA 6, HBD 1, PSA 68.76, QED 0.55
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccccc5N)CC4)cc3)n2)cc1
InChIKey: YUQFJWYELUHKAL-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.64, ALogP 4.58, HBA 8, HBD 4, PSA 149.06, QED 0.19
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2ccccc12
InChIKey: QXQBFTBQKCZIEI-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 274.37, ALogP 2.57, HBA 5, HBD 3, PSA 84.06, QED 0.72
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cc(NS(=O)(=O)c5ccccn5)ccc4F)s3)ccc2C1=O
InChIKey: IEWMSRLCOADPBR-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 479.56, ALogP 5, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2ccc(C(c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(Cl)cc3)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIKey: LNPNKHQLQPEWMA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 874.92, ALogP 10.31, HBA 5, HBD 4, PSA 128.85, QED 0.09
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1
InChIKey: XEXSGNRGTBSSOU-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 19.85 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.64, ALogP 3.8, HBA 7, HBD 2, PSA 107.53, QED 0.52
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(O)c2ccccc12
InChIKey: MTUGTBYIGIITEH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of KAT3B catalytic domain (1284 to 1673 residues) (unknown origin) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 313.44, ALogP 5.62, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nc2c(NC3CCCC3)ncnc21
InChIKey: OVFDSJYMTIFUQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cl.N[C@@H]1[C@H]2Cc3cc(Br)ccc3[C@@H]12
InChIKey: YIJUJFJDCVGJRT-HHDYSPPTSA-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 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 224.1, ALogP 2.05, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCN(CC)c1nc(C)nc2c1sc(=N)n2-c1c(C)cc(C)cc1C
InChIKey: PYXDHSORGGMBPL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRFR1 expressed in HEK293 cell membrane homogenates after 120 mins by gamma counting method
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.51, ALogP 4.04, HBA 6, HBD 1, PSA 57.8, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2cccnc2)c1
InChIKey: WXPTUZRLFATACY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4EBP1 peptide as substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 572.07, ALogP 5.18, HBA 8, HBD 2, PSA 104.74, QED 0.33
Compound (SMILES): Clc1cccc(Cn2cnc3c(N4CCNCC4)ccnc32)c1
InChIKey: KWVSXQZSGYTFTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 327.82, ALogP 2.54, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3nc(C)no3)c2)cc1
InChIKey: VJYNZHZECWCNGU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.43, ALogP 2.42, HBA 6, HBD 2, PSA 114.19, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: WWCLIIDYSGNTQD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 90 mins using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC) by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.53, ALogP 2.83, HBA 5, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: XGGVKMKGFJGDRC-RUZDIDTESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 520.99, ALogP 4.94, HBA 4, HBD 3, PSA 103.25, QED 0.37
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCN3CCOCC3)c2c1
InChIKey: ARCMBWUUXXJWPT-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 434.56, ALogP 4.38, HBA 5, HBD 1, PSA 40.63, QED 0.65
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: GXVBWQSVRLVEOE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.17, ALogP 3.9, HBA 4, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1
InChIKey: PNZYLPXLBAEYEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.81, ALogP 6.64, HBA 10, HBD 1, PSA 108.48, QED 0.08
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZCZLIYWRGVQCHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by ADPH probe-based fluorescence assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.48, ALogP 2.42, HBA 4, HBD 4, PSA 99.33, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: FCQFBEJGRSYOOA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 711.24, ALogP 6.49, HBA 11, HBD 6, PSA 191.87, QED 0.09
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(F)c(Cl)c3)n2)n[nH]1
InChIKey: NKQFVOKSVRQZKX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.89, ALogP 3.54, HBA 7, HBD 3, PSA 85, QED 0.59
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc4c(c1)OCO4)NC(=S)N3)CCCC2
InChIKey: HCMONNLOJLHXAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 354.44, ALogP 2.66, HBA 5, HBD 3, PSA 81.43, QED 0.68
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3-c3ccccc3)N(C)S(=O)(=O)c3ccccc3-4)cc2)c(C)c1
InChIKey: CJPPZIJQESDGQZ-FMFFXOCNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 592.75, ALogP 6.28, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@@H]2C)CN1
InChIKey: MEMYGHXOLCMPKL-ZUVQJFRASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.7, ALogP 3.21, HBA 6, HBD 1, PSA 60.94, QED 0.63
Compound (SMILES): Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)c(F)c3)cc21
InChIKey: FDGKEEAQQXDOIV-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.38, ALogP 4.92, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1
InChIKey: ODMAGXZOJNLPBL-XDSPJLLDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 722.76, ALogP 8.43, HBA 6, HBD 2, PSA 97.71, QED 0.11
Compound (SMILES): Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O
InChIKey: RXXUNJCEEGMOQJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA I215A mutant expressed in Escherichia coli BL21(DE3) pLysS cells assessed as enzyme-inhibitor complex by UV-vis spectrophotometric analysis
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.41, ALogP 4.8, HBA 5, HBD 1, PSA 60.17, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCCc2ccccc21
InChIKey: GSPRYDOVENODIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 321.35, ALogP 4.68, HBA 2, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): COC(=O)C1=CN(Cc2cccc(Cl)c2)C=CC1CCC(=O)c1ccc(OC)c(OC)c1
InChIKey: AUUDYYKNSHAOJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.94, ALogP 5.02, HBA 6, HBD 0, PSA 65.07, QED 0.39
Compound (SMILES): O=C(c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: HKRQTZGJZQTRSV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Competitive inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry based Michaelis-Menten analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 434.37, ALogP 2.01, HBA 11, HBD 0, PSA 164.77, QED 0.23
Compound (SMILES): CC(C(=O)Nc1ncccc1Br)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: KHKVUSNPECBROH-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.27, ALogP 5.74, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): Fc1cccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)c1.[Cl-]
InChIKey: NJTHKLMDTZDMKG-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: RIDKTDMXJSXQEJ-BKMJKUGQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 431.58, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): O=Cc1cccc(OCc2ccc(F)cc2)c1
InChIKey: APCQACNSEVZMIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 230.24, ALogP 3.22, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)[C@H](O)C(=O)[C@H]3[C@H]1C5
InChIKey: XOBHDVAWTNEDQE-UZUQFWOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in African green monkey COS1 cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 361.35, ALogP -0.29, HBA 7, HBD 3, PSA 116.53, QED 0.58
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1
InChIKey: KHMXQKACLGIYMG-MTCRFPMVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.55, ALogP 3.55, HBA 7, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)o1
InChIKey: RRBBDWXYROBIIX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 252.28, ALogP 2.26, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): Cc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: SCAVRSDDRZCUBI-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 388.42, ALogP 4.95, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2
InChIKey: QMOPFHQOZKALTC-ZETCQYMHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 371.75, ALogP 3.1, HBA 4, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): Clc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1Cl
InChIKey: ZCSNSKWBENJMGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.24, ALogP 3.68, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): O=c1[nH]c2c(c(=O)n1O)C1CCCCC1S2
InChIKey: AAEGSDHYBKABPZ-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 240.28, ALogP 0.91, HBA 5, HBD 2, PSA 75.09, QED 0.52
Compound (SMILES): NC(=O)c1ccc(-n2cccc2Cc2ccccc2O)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: DAFDTRSWRWXFIR-IRJFHVNHSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 5 hrs by fluorescence polarization assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.5, ALogP 3.59, HBA 5, HBD 4, PSA 100.51, QED 0.5
Compound (SMILES): CC(=O)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: MPUAVUMOBFBLDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.18, ALogP 1.61, HBA 6, HBD 1, PSA 110.65, QED 0.37
Compound (SMILES): CCN1C(=O)[C@@H](CC2CC2)Oc2cc(-c3c(C)noc3C)ccc21
InChIKey: DMPTWBYHBZUWMB-QGZVFWFLSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CREBBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 326.4, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): C#CCNC1CCc2c(OCc3ccccc3)cccc21
InChIKey: DBAYLESFBWHFON-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 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 277.37, ALogP 3.48, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3C[C@H](OC)C3)c(=O)n2C)cn1
InChIKey: HAYQMMTYYBRDQT-WKILWMFISA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 422.46, ALogP 3.59, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: IUGBGEUCXVKGQK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCCN2CCOCC2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: JDEVWUKWJJJCSY-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) 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 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.53, ALogP 0.17, HBA 6, HBD 3, PSA 105.92, QED 0.51
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: ABPZRSRVFLRTDR-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 513.53, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: KGUDYRYHHCBFOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 352.37, ALogP -1.46, HBA 6, HBD 3, PSA 144.12, QED 0.58
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N[C@@H](Cc2ccc(O)cc2)C(N)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WYIQLSKOPUYEDB-FPWNCKOBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by cAMP assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1331.55
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1S(=O)(=O)CC
InChIKey: OYYCOGQBTWZSLO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 3.78, HBA 6, HBD 0, PSA 82.56, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)ccc12
InChIKey: ILTTWMGZXYOROO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.72, ALogP 5.27, HBA 9, HBD 1, PSA 99.25, QED 0.17
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(OC)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MRKAWNBCKIBYJR-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) 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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.52, ALogP 2.05, HBA 5, HBD 3, PSA 102.68, QED 0.59
Compound (SMILES): CNC(=O)C1(NC(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)c(F)c3)o2)CCCCC1
InChIKey: LQPLCSWGMYVKEF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.62, ALogP 4.13, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(-c5cccnc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: JLZYNWFAAMGGLS-QCNMDADRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 689.17, ALogP 5.9, HBA 12, HBD 0, PSA 148.8, QED 0.13
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(CC(=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)Cc1ccc(O)cc1
InChIKey: LFQSIIRCZLCHJR-FXRUNAACSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 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 = 191.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1169.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cnc3cc(Cl)c([N+](=O)[O-])cc3c1=O)CC2
InChIKey: LNKMPDXPAMYMTC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.88, ALogP 3.03, HBA 8, HBD 0, PSA 99.73, QED 0.43
Compound (SMILES): CNC(=O)c1oncc1-c1ccccc1
InChIKey: YFJLEZGQIRITDF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 202.21, ALogP 1.7, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)Nc4ccccc4N)CCC4(CCNCC4)C3)cc2Cl)cc1
InChIKey: VJVYAUUJWHAPOS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.11, ALogP 5.43, HBA 7, HBD 3, PSA 119.75, QED 0.32
Compound (SMILES): Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1
InChIKey: DKDQZTRRMYSVQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.35, ALogP 4.45, HBA 4, HBD 1, PSA 80.65, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4cnncc4c3)=CC[C@@H]12
InChIKey: JDONUUHKKAFGNX-MVVRIGEBSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 >= 6001 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 400.57, ALogP 5.95, HBA 3, HBD 1, PSA 46.01, QED 0.6
Compound (SMILES): O=C(O)/C=C\c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: YWWAIYPSKRSMGH-PLNGDYQASA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 262.29, ALogP 1.57, HBA 4, HBD 2, PSA 83.05, QED 0.8
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccn5)[nH]c4c3)nc12
InChIKey: CQPLWGHMXBOGJC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.35, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)N=C2SCCCN12
InChIKey: WGRUZPUCMYXYQH-PDGQHHTCSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.34, ALogP 4.7, HBA 4, HBD 0, PSA 41.9, QED 0.66