lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: SYUQFFCOGGAGKC-GZTJUZNOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 263.3, ALogP 2.93, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): C#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: MXYBEKWDMRRHJW-LUTQBAROSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.19, ALogP -2.04, HBA 14, HBD 8, PSA 299.1, QED 0.13
Compound (SMILES): O=C1CC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIKey: VZMTWEKKZZHRRG-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.71, ALogP 3.9, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3cccc4ccccc34)cc2-c2ccccc2)n[nH]1
InChIKey: VVPLQIQPRMWRQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.45, ALogP 5.44, HBA 3, HBD 2, PSA 70.91, QED 0.42
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2nn1C
InChIKey: ZDIJNVADPIDMHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 405.29, ALogP 2.78, HBA 6, HBD 2, PSA 89.07, QED 0.52
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: OBXRHFHMEUTXQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 573.67, ALogP 5.61, HBA 6, HBD 3, PSA 122.83, QED 0.21
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)N(C)O)[C@@H](c2ccccc2)C1
InChIKey: AJZSQFNARNIXQQ-RBUKOAKNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 313.44, ALogP 4.7, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: LPATWVFSBNDSHR-CQSZACIVSA-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 PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 560.01, ALogP 3.44, HBA 8, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: QQIDXDXAVANJSQ-KKMKTNMSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.58, ALogP 3.63, HBA 9, HBD 1, PSA 90.21, QED 0.32
Compound (SMILES): O=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: NOTGERDIHXHPFY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 583.64, ALogP 7.48, HBA 2, HBD 5, PSA 84.74, QED 0.11
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)c1
InChIKey: NOVNJWXDXXOUTK-INIZCTEOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 384.44, ALogP 2.48, HBA 5, HBD 3, PSA 127.32, QED 0.68
Compound (SMILES): COc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)c(F)c1
InChIKey: SZVQAEZJGJLQIL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 489.94, ALogP 5.3, HBA 7, HBD 0, PSA 77.77, QED 0.29
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(C#N)c(C3CCCCC3)c12
InChIKey: HKZRDUUGMWCFHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 256.31, ALogP 2.48, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): Cc1ccncc1C(=O)N1CC2(C1)CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2
InChIKey: DEFHQIQWKXXXRE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.99, ALogP 4.3, HBA 5, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CCNC(=O)c1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1
InChIKey: QVOWVYINWZNYKV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.43, ALogP 3.76, HBA 6, HBD 2, PSA 95.11, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: FOHHARPNBZPXNS-SNAWJCMRSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of COMT (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.15, ALogP 3.66, HBA 5, HBD 2, PSA 100.67, QED 0.28
Compound (SMILES): Cc1cc(Cl)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: GWKKEQVQYCLQIB-MRXNPFEDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 523, ALogP 5.37, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2C#N)cc(OC)c1OC
InChIKey: YEWXRFCHVUTIND-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 492.58, ALogP 3.34, HBA 7, HBD 2, PSA 112.92, QED 0.58
Compound (SMILES): CCCCS(=O)(=O)N/N=C(\C)c1nc2ccccc2o1
InChIKey: HBLRRRGXSPSCRO-XNTDXEJSSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.36, ALogP 2.27, HBA 5, HBD 1, PSA 84.56, QED 0.65
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIKey: ORFXTXYARYWSKK-ZJDGCUJOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 386.85, ALogP 4.41, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): O=[N+]([O-])C1C(Cc2c[nH]cn2)NC2(c3ccccc3-c3nc4ccccc4nc32)C1c1ccco1
InChIKey: DJLIRQMAHYBORP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.49, ALogP 3.81, HBA 7, HBD 2, PSA 122.77, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: OEUBQLBGZNBOAF-WBCJUMAPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 2325.78
Compound (SMILES): NCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CWDALHMMJWHTFJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.55, ALogP 2.3, HBA 7, HBD 3, PSA 96.69, QED 0.34
Compound (SMILES): FC(F)(F)c1nn(-c2ccc(Cc3nc[nH]n3)cc2)cc1-c1ccc2cc[nH]c2c1
InChIKey: WRRDFCSBBDADJJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.39, ALogP 4.75, HBA 4, HBD 2, PSA 75.18, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NRKDEONHSXODFG-RXGVUZTQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in CHO-K1 cell membranes incubated for 3 hrs by top-count beta counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 2915.51
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3ccn[nH]3)cccc12
InChIKey: FHOFGHOIQCFHBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): CC(Oc1cc(-c2cnn(C3COC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: GEIMDABMHWDGHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.83, ALogP 4.03, HBA 6, HBD 1, PSA 75.19, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LZDBZKCEEFPPIS-OBNAOPLASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1060.33
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2ccc(F)c(F)c2)n1
InChIKey: PUSKFLPIBARYBB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.51, ALogP 4.8, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3c[nH]c4ccccc34)CCCC2)cc1
InChIKey: MQHALOWNMFBASO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 363.42, ALogP 3.74, HBA 3, HBD 4, PSA 94.22, QED 0.42
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4ncc(C#N)cc4Cl)C3)c(N)c21
InChIKey: YJYZZDKMVQUVOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.82, ALogP 1.09, HBA 8, HBD 2, PSA 125.75, QED 0.65
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1cccc3c1C(C2)N(C)CC3
InChIKey: YEPHBRCJYLIVLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 320.44, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: XZQBGMUKLLYUDN-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): C#CCOc1ccc2cc(C(=O)NCCn3ccc(=O)c(O)c3C)c(=O)oc2c1
InChIKey: JVXQAFDZXKUNIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 142.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.38, ALogP 1.41, HBA 7, HBD 2, PSA 110.77, QED 0.48
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccc(F)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: WJOSNRVWQAFNHU-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 461.61, ALogP 6.14, HBA 4, HBD 1, PSA 29.43, QED 0.47
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: ZZSAUFRSEPWFCG-DXLYGPJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 672.74, ALogP 0.9, HBA 8, HBD 9, PSA 260.69, QED 0.06
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2OCO3)cc(OC(F)F)n1
InChIKey: GLKZGYWSXFCNKF-PDDLMNHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.49, ALogP 5.71, HBA 9, HBD 1, PSA 95.4, QED 0.22
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1c(C(CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
InChIKey: IHKTZCQBTFMFRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.53, ALogP 7.02, HBA 7, HBD 0, PSA 92.04, QED 0.13
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)C4CC4)CC3)c12
InChIKey: NHAKKWRQOVNJQT-UMSPYCQHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.39, ALogP 2.11, HBA 3, HBD 3, PSA 90.64, QED 0.81
Compound (SMILES): C=CCSC[C@@H](N)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VLFHUJPCGXELRP-GOSISDBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.58, ALogP 3.28, HBA 5, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(C3=CC(=O)C=CC3=O)cc2)CC1
InChIKey: ISBWSJXRCXUZNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.39, ALogP 1.69, HBA 5, HBD 0, PSA 83.99, QED 0.76
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC2CCC2)n1
InChIKey: USNCVNSQTQHAQU-CYTLCNBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 667.6, ALogP 5.72, HBA 10, HBD 1, PSA 108.29, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: WDVKXCISQWPUKB-IGHJTHJISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to N-terminal 6xHis-tagged MDM2 (unknown origin) (1 to 126 residues) assessed as inhibition of MDM2/p53 protein-protein interaction by fluorescence anisotrophy assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1021.23
Compound (SMILES): CCCCCC(C)(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIKey: IRRGZUIOYWRHGI-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.38, ALogP 5.44, HBA 4, HBD 2, PSA 79.53, QED 0.47
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cc2sc(N)nc2cc1-3
InChIKey: KNULBJKHCVLGJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 335.48, ALogP 4.41, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HVMTTWLIWUUXQM-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 557.64, ALogP 3.37, HBA 5, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(O)c1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIKey: DYUKGOFXCBQLMI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.46, ALogP 5.02, HBA 5, HBD 3, PSA 95.83, QED 0.37
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(C)C)cc1O
InChIKey: AGBISKCZXTVESZ-QGOAFFKASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 465.57, ALogP 4.01, HBA 7, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): CCOc1cc(-c2[nH]c3ccc(C4CCN(CCNC)CC4)cc3c2C)ccc1OC(C)C
InChIKey: AVCGDYQPXNJEJC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 449.64, ALogP 5.73, HBA 4, HBD 2, PSA 49.52, QED 0.44
Compound (SMILES): Cc1cc(Cl)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIKey: QHXDYWATYDPYIW-MRXNPFEDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 523, ALogP 5.37, HBA 4, HBD 2, PSA 70.13, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc[nH]2)[C@@H](O)[C@H]1O
InChIKey: NWBMEZSCKMLUTH-IDTAVKCVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-Terminal GST tagged human GSK3A expressed in baculovirus expression system after 1 hr by Z'-LYTE assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.33, ALogP -0.79, HBA 10, HBD 4, PSA 161.4, QED 0.44
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@@H]2F)c1=O
InChIKey: SEGFWFQHVPYNMS-ICSRJNTNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 535.55, ALogP 3.37, HBA 8, HBD 2, PSA 119.11, QED 0.4
Compound (SMILES): Cc1c(C(F)(F)F)oc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c12
InChIKey: RBXPIXMLWSPGAV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of NOTUM (unknown origin) transfected in human HEK293T cells harbouring TCF/LEF luciferase reporter gene assessed as activation of Wnt signalling pathway incubated for 10 mins followed by wnt-3A addition and further incubated for 1 hr by steady-glo luciferase assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.34, ALogP 1.9, HBA 6, HBD 0, PSA 79.54, QED 0.6
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ZQNBGNVHATVXKI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.53, ALogP 6.21, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N4CCOCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: GSRQTBSDTOMLIO-FPOVZHCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 520.66, ALogP 0.15, HBA 6, HBD 3, PSA 127.08, QED 0.45
Compound (SMILES): C[C@@H]1CN(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C2CC2)S(=O)(=O)c2ccc(N)cc2)CCO1
InChIKey: NEYLRNWTAARFCK-BTZRARBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 516.66, ALogP 1.23, HBA 7, HBD 3, PSA 125.2, QED 0.38
Compound (SMILES): CCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: WLUSXUZDBARSRE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 7.28, HBA 6, HBD 2, PSA 84.73, QED 0.21
Compound (SMILES): CCNC(=O)c1ccc(-c2cnc3c(OCc4ccccc4)cccn23)cn1
InChIKey: GEOKYVZOAMJLIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 3.73, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCC(=O)Nc3ccc(C(=O)O)cc3)cc2)n[nH]1
InChIKey: GUXSHYPSYWKVPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 582.59, ALogP 5.63, HBA 7, HBD 3, PSA 135.54, QED 0.17
Compound (SMILES): C/C(=N\O)c1sccc1-c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: DZLHFLIRHZTRFT-JVWAILMASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.56, ALogP 5.18, HBA 6, HBD 4, PSA 111.02, QED 0.17
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1
InChIKey: DQBMQNOYKVMSQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 49160 nM (pChEMBL 4.309999942779541)
Descriptors: MW 511.59, ALogP 4.3, HBA 10, HBD 2, PSA 136.31, QED 0.18
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)CCC4CC4)cc3)cn2n1
InChIKey: VEQPVTZSIODMFF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 422.49, ALogP 5.14, HBA 6, HBD 2, PSA 95.11, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)N[C@H]3Cc4cn(nn4)CCCC[C@@H](C(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC3=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: CYTPSGJOJWSCDC-DQZMHBSJSA-O
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1366.61
Compound (SMILES): O=C1c2ccc(Cl)cc2CN1c1cccnc1
InChIKey: MMJCDUBUESXINV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 244.68, ALogP 2.9, HBA 2, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): COc1cc(C2CC(=O)Oc3cc(O)cc(O)c32)ccc1O
InChIKey: NLRZBGHGSUWXSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.28, ALogP 2.25, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): Cc1c(C(=O)N/N=C\c2ccccc2O)oc2cccc(O)c12
InChIKey: PYTQPKQXTXOCIO-NVMNQCDNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.31, ALogP 2.92, HBA 5, HBD 3, PSA 95.06, QED 0.51
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3C[C@@H]4C[C@H]3CO4)c(F)c2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: JTGFOWFXYQMRME-MPBFVXIFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 668.85, ALogP 6.09, HBA 6, HBD 2, PSA 86.9, QED 0.25
Compound (SMILES): CP(=O)(c1ccccc1)c1ccc(O)cc1
InChIKey: YOPXHFOSEDBETP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 232.22, ALogP 2.34, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CNC(=O)c1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1
InChIKey: KBKUHJQFQAKPRY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K (p110alpha/p85alpha) by HTRF assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.38, ALogP 1.59, HBA 8, HBD 2, PSA 110.67, QED 0.66
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1Cc1ccccc1Cl
InChIKey: IBDMEASLCIGVQS-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 3461.2 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.72, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC1(C)C(=O)N(c2ccc(NCCNC3CCOCC3)cc2)c2cc(F)ccc2-c2cc(Cl)cnc21
InChIKey: YQNZEPOIXCJIHE-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 509.03, ALogP 5.68, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2cccc(OCc3ccccc3)c2oc1=O
InChIKey: PIMIKAPLTUCBGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 130.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 446.46, ALogP 2.98, HBA 7, HBD 2, PSA 110.77, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: AZQSMFNLYJBACK-XOGWAYFISA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 848.97, ALogP -5.44, HBA 18, HBD 13, PSA 407.42, QED 0.03
Compound (SMILES): CCOC(=O)N1C=C/C(=C2/c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1
InChIKey: SBTYXCRKTVWRLZ-XSFVSMFZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 396.87, ALogP 4.72, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): CCCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O
InChIKey: UKSPNDCTHIFGKI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.4, ALogP 3.98, HBA 4, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta3 (Gly27 to Asp718 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2F)cc(OC)c1OC
InChIKey: NYYYLFUSXWJOML-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.49, ALogP 3.99, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cn(C2CCCCC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: FZZVAOWEPRLNJJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 434.74, ALogP 4.31, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2[C@H](F)[C@@H](O)C[C@H]2[C@@H]1CCCB(O)O
InChIKey: BJHHTJVRIAMOBP-MZTHJMTDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 289.11
Compound (SMILES): N#CN1CC(Oc2ccc(-c3ccccc3)cc2)C1
InChIKey: VANZAPKLXBKRIN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 250.3, ALogP 2.9, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): COc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: BBDLGEJJPNXUSB-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 425.92, ALogP 3.77, HBA 8, HBD 2, PSA 78.44, QED 0.62
Compound (SMILES): Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: QJCFVCOWSGOTSP-YIPKYWMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): CNC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12
InChIKey: SHOZHOOYFGLDBV-CVEARBPZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.48, ALogP 3.24, HBA 8, HBD 2, PSA 99.41, QED 0.48
Compound (SMILES): COP(=O)(c1ccccc1)c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: DNZPRQQJTBYAPJ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.32, ALogP 4.51, HBA 4, HBD 0, PSA 52.33, QED 0.5
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: LPOOEMSIXFBVLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.4, ALogP 2.43, HBA 4, HBD 2, PSA 91.92, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4cn[nH]c4)cc3)CCCC2)cc1
InChIKey: ZDFDWEMVMSEXMG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 4, PSA 107.11, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)NCC(O)CN2CCCC2)cc1OCCN
InChIKey: BMPMBKAHROQBAF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of C-terminal His6-tagged West Nile virus NS2B (52 to 96 residues)-G4SG4-NS3 (1 to 184 residues) expressed in Escherichia coli BL21(DE3) cells using Boc-Gly-Lys-Arg-AMC33 as substrate measured for 600 secs by fluorescence based assay
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 321.42, ALogP 0.52, HBA 5, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): O=C1CC[C@@H](C(=O)NCc2ccccc2)N1
InChIKey: MDCKMKIRZIXFCH-JTQLQIEISA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 0.58, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(NC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: NTEXCMYNZMLQIM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.33, ALogP 3.03, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CC1COc2cc3c(-c4ccc[nH]c4=O)c(C(=O)NS(C)(=O)=O)n(Cc4cc(F)ccc4F)c3cc21
InChIKey: LGWDDMBZRHJNQR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 513.52, ALogP 3.51, HBA 6, HBD 2, PSA 110.26, QED 0.42
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: ICICKCXBBVMONE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 405.89, ALogP 4.49, HBA 6, HBD 0, PSA 68.54, QED 0.44
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Br)cc2Cl)C1
InChIKey: POVFKPONWTVHFZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 608.39, ALogP 3.56, HBA 4, HBD 2, PSA 112.81, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)C2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ICPCFFJMGAJYEG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): O=C(O)c1cccc(-n2ncc3c2CCC[C@H]3NC(=O)c2noc3c2CCCC3)c1
InChIKey: MSGSOYKTUSEEMR-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 406.44, ALogP 3.24, HBA 6, HBD 2, PSA 110.25, QED 0.69
Compound (SMILES): CC(C)c1cc(-c2nn[nH]c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O
InChIKey: SJYMEUVEYBEKSX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 166.22 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.43, ALogP 3.08, HBA 6, HBD 3, PSA 116.17, QED 0.65
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(CC(C)C)cc3)[nH]c(=O)c2cc1F
InChIKey: SJXGAVXKBOTKAL-OUKQBFOZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.6, ALogP 5.57, HBA 4, HBD 2, PSA 61.02, QED 0.37
Compound (SMILES): Cc1c2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2nn1C
InChIKey: NJFSTRIFWJDZKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 390.27, ALogP 3.2, HBA 5, HBD 1, PSA 63.05, QED 0.7