lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)(C)C)C1CCCCC1)C(=O)O
InChIKey: ISTIDCCYFBTZRM-TYKMPPDJSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1280.51
Compound (SMILES): c1ccc(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: BEQMGVFFCIVCEU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.38, ALogP 3.86, HBA 4, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O
InChIKey: FWLXHDIYLQTCDK-UGILRUISSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1849.29
Compound (SMILES): CNC(=O)C(C)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: UEJPPFOPQURDKT-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.46, ALogP 2.02, HBA 5, HBD 2, PSA 107.63, QED 0.64
Compound (SMILES): COc1ccc(-n2cc(C)c(=O)c(C(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)n2)cc1
InChIKey: MIURXHRLXKOKLQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.53, ALogP 4.48, HBA 8, HBD 2, PSA 124.44, QED 0.34
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: MLFJPZONMYYJKY-PFKWGYSNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1211.48
Compound (SMILES): N#Cc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: PRKFSEKNKYVALC-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.43, ALogP 2.1, HBA 6, HBD 1, PSA 109.88, QED 0.8
Compound (SMILES): CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)F)n2)cc1
InChIKey: NRPYXHWGQIFCGW-CYBMUJFWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.44, ALogP 3.91, HBA 5, HBD 1, PSA 71.26, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccccn2)c1OC
InChIKey: HPDPFIBPARAITL-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 418.46, ALogP 3, HBA 7, HBD 3, PSA 118.13, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCn3cc(CN4C(=O)Nc5ccc(-c6c(C)noc6C)cc5C4c4ccccc4)nn3)nn1)C(=O)N2
InChIKey: RYBISCCKSRXNHB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 826.92, ALogP 8.39, HBA 12, HBD 2, PSA 178.16, QED 0.13
Compound (SMILES): CNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1CO[C@H]1CC[C@@H](c2cc(F)ccc2F)CC1
InChIKey: PGWXJDASJLKIBW-RXUQYVRZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as increase in intracellular Ca2+ mobilization by measuring IP3 production incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 475.56, ALogP 2.66, HBA 5, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(N(C(=O)c4ccc(F)cc4)c4ccccc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: CRRXLUMSCPHEBO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 30.92 nM (pChEMBL 7.510000228881836)
Descriptors: MW 625.67, ALogP 8.02, HBA 6, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H]2CC3(CC3)CN2c2nc(Cl)nc3[nH]cnc23)n1-c1ccccc1
InChIKey: BNMIVHRVTRQZGQ-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 504.38, ALogP 5.09, HBA 7, HBD 1, PSA 92.59, QED 0.34
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)COCc2cccc3ncsc23)[C@@H](C)C1
InChIKey: QOWDWWLCRXNEMP-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.51, ALogP 3.39, HBA 6, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIKey: QNIWOTFWCKSHSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 637.82, ALogP 5.11, HBA 6, HBD 2, PSA 101.73, QED 0.28
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CN(S(=O)(=O)Cc2ccccc2)C3)CC1
InChIKey: MBHNZXFPJRSSRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 14040 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.52, ALogP 2.2, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): CCC(CC)Oc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIKey: DFHXOWVYNKHTOG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 299.33, ALogP 3.01, HBA 5, HBD 1, PSA 88.14, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3cccc(Cl)c3)N2)c1O
InChIKey: NLRVRWQEKZSMSZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.32, ALogP 3.52, HBA 6, HBD 3, PSA 107.86, QED 0.63
Compound (SMILES): CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(OCC(=O)O)C2=O
InChIKey: TYGMQYXAGAWAHU-BQBZGAKWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 255.23, ALogP -1.08, HBA 4, HBD 2, PSA 113.17, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1c(-c2ccccc2)nc2c(N3CCNCC3)nccc21
InChIKey: JHVGQSBTPJECOW-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 incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.95, ALogP 3.4, HBA 7, HBD 1, PSA 80.12, QED 0.51
Compound (SMILES): CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c2c(N)ncnc21
InChIKey: WCMDCDJLTSDNJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplified from a T. gondii RH cDNA library generated using the SMART cDNA synthesis kit (Clontech). The primers contained restriction sites that were used to directionally clone the PCR product, NdeI to XhoI, into the pET-22b(+) vector, in frame with a C-terminal hexahistidine tag. Single mutation of the codon corresponding to glycine 128 was achieved using the QuikChange II Site-Directed Mutagenesis Kit (Agilent Technologies), with specific primers designed according to manufacturer instructions. Plasmids were transformed into BL21(DE3)V2RpAcYc-LIC+LamP E. coli, which express the LamP phosphatase, as described previously. Following overnight growth in Terrific Broth at 37° C., cells were diluted 1:50 in fresh medium and cultured for 3 h at 37° C., then cooled to 15° C., induced by addition of 1 mM IPTG, and cultured overnight. Cells were lysed in CelLyticB solution (Sigma Aldrich), and proteins purified using HIS-select Nickel Affinity Gel following manufacturers instructions (Sigma-Aldrich). Purified proteins were dialyzed (50 mM Tris-HCl, pH 7.5, 150 mM NaCl, 0.125% Chelex 100) and stored in 20% glycerol at −80° C. Protein purity and concentration were determined by SDS-PAGE followed by staining with SYPRO Ruby (Invitrogen).Kinase assays were conducted using a peptide-based ELISA based on the syntide-2 peptide (Calbiochem). Syntide-2 peptide (10 mg/ml) was used to coat 96-well plates by overnight incubation in carbonate coating buffer (pH 9.6) at 4° C. Following washing in Tris tween (50 mM Tris-HCl, pH 7.5, 0.2% Tween20), plates were blocked with 3% BSA in Tris-tween for 2 h at room temperature, and further washing steps were conducted with Tris-tween. Kinase reactions were conducted at 30° C. for 20 min in kinase buffer (20 mM HEPES, pH 7.5, 10 mM MgCl2, 1 mM DTT, 2.5 mM CaCl2, 0.1 mM EGTA, 0.005% Tween20) containing appropriate amounts of ATP (Km for each enzyme) and enzyme dilutions (see below). Phosphorylated syntide peptides were detected with mAb MS-6E6 (MBL Intl. Corp.), followed by peroxidase-conjugated goat-anti-mouse IgG, developed with the substrate 3,3′,5,5′-Tetramethylbenzidine (TMB) and detected by absorbance at 450 nm. The activity of human calmodulin dependent kinase II alpha (aCaMKII) was tested using the CaM Kinase II Assay CycLex kit (MBL Intl. Corp.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 3.24, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CNC(=O)/C=C/c2ccc(O)c(OC)c2)c1
InChIKey: DBMZBMJYDIJUPI-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.38, ALogP 2.18, HBA 5, HBD 3, PSA 96.89, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: NPNUIIPIDBBNPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 494.6, ALogP 4.51, HBA 6, HBD 3, PSA 105.83, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)c(F)c4)cc23)c1F
InChIKey: JQXMCUPFUFASOB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 553.54, ALogP 3.07, HBA 7, HBD 3, PSA 164.97, QED 0.28
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccnc(-c4ccc(C(=O)O)cc4)c3)CC1)O2
InChIKey: FIAQCQHMUMHZHV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 488.54, ALogP 4.04, HBA 7, HBD 1, PSA 114.62, QED 0.59
Compound (SMILES): CCCCCCCCOc1ccc(COc2ccc(-c3noc([C@@H]4CCCN4C(=N)N)n3)cc2C(F)(F)F)cc1.Cl
InChIKey: GCMXKPDOCSSMFZ-JIDHJSLPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SphK1 expressed in baculovirus infected Sf9 cells assessed as decrease in [33P]SIP production using D-erythro-sphingosine as substrate in presence of [gamma33P]-ATP by scintillation counting method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.63, ALogP 7.1, HBA 6, HBD 2, PSA 110.49, QED 0.13
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N(C)C)CC2)CCc2ccc(Cl)cc21
InChIKey: IDTLNOOYTVGUDL-ZWOKBUDYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 391.99, ALogP 4.52, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): Cn1cnc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)c1
InChIKey: VIDUWRHWUXGNDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.98, HBA 4, HBD 1, PSA 76.75, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: CZOYPJGGAMPDBF-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 333.39, ALogP 3.98, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): Cc1nnc(C23CC(Nc4nc(Cc5ccc(Cl)cc5)cc(C(C)(C)O)n4)(C2)C3)o1
InChIKey: GNMZARMQZJSJSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.92, ALogP 3.93, HBA 7, HBD 2, PSA 96.96, QED 0.62
Compound (SMILES): CC(C)(C)Nc1cc(NC(C)(C)C)n2nccc2n1
InChIKey: NXPGWTWBYSRVND-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.37, ALogP 3.15, HBA 5, HBD 2, PSA 54.25, QED 0.87
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIKey: IDYOLWUPFLPUOX-GYZHRQORSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 473.62, ALogP 5.17, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): Brc1ccc(SCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: SEGLEOWKVFCAAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.36, ALogP 4.8, HBA 4, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): Cc1nnc(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)o1
InChIKey: FRZSAIQBTJNOLN-SBUREZEXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.53, ALogP 4.76, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): c1ccn2ncc(-c3ccnc4[nH]ccc34)c2c1
InChIKey: VMOGYLIDBJZEGI-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 234.26, ALogP 2.88, HBA 3, HBD 1, PSA 45.98, QED 0.55
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1
InChIKey: YGSWEHGPONOFLF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.46, ALogP 4.16, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)/C(=C\c1ccc(O)cc1)C(=O)N2
InChIKey: JGTZYRNFFJCVBI-CPNJWEJPSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.44, ALogP 2.55, HBA 5, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VJUGSZWVYVMRBR-WSUOKSENSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1088.29
Compound (SMILES): Cc1[nH]nc(C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)c1/C=C/c1cccnc1
InChIKey: AKOQWYMWQARYOD-FNORWQNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.5, ALogP 3.4, HBA 6, HBD 2, PSA 96.03, QED 0.64
Compound (SMILES): COC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: UXSMBSHFGRUPOO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 341.37, ALogP 4.34, HBA 2, HBD 3, PSA 69.91, QED 0.42
Compound (SMILES): CC(C)(O)c1cc2nn(C3CN(C(=O)CC#N)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: HAIBYQJFNKYMOC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 486.45, ALogP 3.23, HBA 7, HBD 2, PSA 124.14, QED 0.57
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCc2cccc(F)c2)c1)N(O)C(N)=O
InChIKey: GKLXVQRJLFPACS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.37, ALogP 2.27, HBA 3, HBD 3, PSA 95.66, QED 0.45
Compound (SMILES): Clc1nnc(SSc2nnc(Cl)s2)s1
InChIKey: PWBYSRSIQTYELL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 303.25, ALogP 3.5, HBA 8, HBD 0, PSA 51.56, QED 0.81
Compound (SMILES): Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)c3ccccc3C2=O)c(F)c1F
InChIKey: ZQOAYJJXKVBVJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.31, ALogP 4.06, HBA 4, HBD 1, PSA 79.62, QED 0.53
Compound (SMILES): COc1ccc(F)c(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIKey: HDKGTPLDMNGTFI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 389.39, ALogP 4.45, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1)C1CCCCC1
InChIKey: BOURDPARWUPIHI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.51, ALogP 5.08, HBA 5, HBD 3, PSA 112.24, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC
InChIKey: CPNPMRWVLQDREZ-ZLFUWRGVSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3443.26
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: GUHIPGUWCQSAOT-WKILWMFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 357.46, ALogP 4.46, HBA 4, HBD 3, PSA 79.62, QED 0.51
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)CO
InChIKey: BCDWZDLKBNFZAG-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.47, ALogP 0.91, HBA 7, HBD 3, PSA 128.51, QED 0.41
Compound (SMILES): CCCCCn1nc(C(=O)NC2CCCCC2)cc1C(C)(C)C
InChIKey: ZXWIZSAKLVSSER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 103.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 319.49, ALogP 4.43, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: PNSNIUNNSOVHCB-XLDIYJRPSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.52, ALogP 2.77, HBA 6, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: CQGIHQBPBOAMOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 29210 nM (pChEMBL 4.53000020980835)
Descriptors: MW 401.27, ALogP 2.83, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): C=CC(=O)N[C@H]1CC[C@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: RIPKUAOEAZQYSR-WKILWMFISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.75, HBA 6, HBD 3, PSA 117.07, QED 0.4
Compound (SMILES): Cc1c(C(=O)/C=C/NNC(=O)c2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: HONZNOSFAUYNLA-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 272.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 455.52, ALogP 2.14, HBA 8, HBD 3, PSA 135.66, QED 0.23
Compound (SMILES): [2H]C([2H])([2H])N1CC[C@@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: PSPGYOROKVJHTA-JJMJVRKHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.95, ALogP 3.67, HBA 6, HBD 3, PSA 91.29, QED 0.56
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCCCC1)OCO2
InChIKey: YMCLEFJCNNJAEA-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.37, ALogP 3.84, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1
InChIKey: GWHPATATCVJNBI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.3, ALogP 2.71, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: CCFLRMSKSIAMJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 119.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.48, ALogP 3.54, HBA 6, HBD 2, PSA 87.83, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc2ccc(N(C)C)cc2[nH]1)CC3
InChIKey: WTJWHAFNDUCEEO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.47, ALogP 3.92, HBA 3, HBD 2, PSA 64.36, QED 0.56
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cnc(-n2cccn2)nc1O
InChIKey: IWFJFWJZYLAESR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.4, ALogP 2.89, HBA 6, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc3[nH]ccc3c2)ccc1O
InChIKey: XVKHPTDTSZLRHX-XVNBXDOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.39, ALogP 2.65, HBA 4, HBD 4, PSA 103.45, QED 0.5
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)ncnc3s2)cn1
InChIKey: QFUGHZCZRUXSDX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.63, ALogP 5.05, HBA 9, HBD 2, PSA 102.55, QED 0.34
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)Nc1cccc3c1N(Cc1ccc(OC4CCNCC4)cc1)CCC3)n2C
InChIKey: QCZLQYPWVSSLGQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 524.67, ALogP 5.52, HBA 6, HBD 2, PSA 67.76, QED 0.33
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)N[C@@H]4CCNC4)c(F)c3)nc12
InChIKey: OQEAMQYNXJCDOO-OAHLLOKOSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.54, ALogP 4.34, HBA 7, HBD 3, PSA 88.17, QED 0.39
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: HXTAUYXYOBBEGT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 15.64 nM (pChEMBL 7.809999942779541)
Descriptors: MW 553.61, ALogP 5.56, HBA 7, HBD 1, PSA 108.34, QED 0.19
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3cc(F)c(C(=O)NC4CCNCC4)cc3F)nc12
InChIKey: IVDWLTZQEUFLDQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 495.56, ALogP 4.87, HBA 7, HBD 3, PSA 88.17, QED 0.35
Compound (SMILES): CCCCCn1c(-c2ccccc2)nc2c(NCCc3cccs3)nccc21
InChIKey: DQCDTRQALDPRRV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 390.56, ALogP 6, HBA 5, HBD 1, PSA 42.74, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc3ccc(I)cc3c2=O)cc1
InChIKey: OHNDOHSJEPNGKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 682.43, ALogP 3.18, HBA 11, HBD 2, PSA 210.43, QED 0.09
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3ccc(-c4c(OC)ncnc4C4CC4)cc3n(C(C)C)c2=O)nc1
InChIKey: GNLUXIZINMPUOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 534.64, ALogP 4.12, HBA 10, HBD 1, PSA 128.96, QED 0.34
Compound (SMILES): O=C(Nc1cn(C2CCNCC2)nc1C(F)(F)F)c1cnc2ccc(N[C@@H]3CCCNC3)nn12
InChIKey: RDEFHEGIVKDWLQ-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.5, ALogP 2.29, HBA 9, HBD 4, PSA 113.2, QED 0.45
Compound (SMILES): CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(O[C@H](F)C(=O)O)C2=O
InChIKey: CZCMDCKIUIXEQC-ACZMJKKPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.22, ALogP -0.78, HBA 4, HBD 2, PSA 113.17, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)Cc1ccccc1)[C@@H](C)O
InChIKey: AMJAQKVLBTZRHM-DKDQVWNHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1676.08
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(OC3CCCC3)cc2)o1
InChIKey: JQZDMXCJPPAMOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.46, ALogP 4.34, HBA 7, HBD 0, PSA 68.69, QED 0.49
Compound (SMILES): C/C1=C\[C@H](OC(=O)Nc2cccc(C(F)(F)F)c2)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIKey: JLDQWSQOYKXCQL-JACLMBMMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase domain (unknown origin) using Tyr6 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 493.61, ALogP 8.06, HBA 3, HBD 2, PSA 58.56, QED 0.42
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: VDGWYCOTDATRIF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 298.43, ALogP 3.38, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nccs2)cc1
InChIKey: XDHCNCFXESDQGE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.56, ALogP 5.59, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1
InChIKey: FZOJMHACCGOKQK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 582.57, ALogP 2.47, HBA 9, HBD 3, PSA 171.96, QED 0.2
Compound (SMILES): Cc1ccc(/N=N/c2ccc(N)c3ccccc23)cc1S(N)(=O)=O
InChIKey: AQDIFMUKTBLZGL-QZQOTICOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 340.41, ALogP 3.79, HBA 5, HBD 2, PSA 110.9, QED 0.56
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: ZLKNSTAYWJWSLL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 427.49, ALogP 1.38, HBA 8, HBD 4, PSA 146.32, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2n[nH]c(=O)o2)cc1C(F)(F)F
InChIKey: JVOMDJHPNHDZQH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 273.21, ALogP 2.11, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(F)cc2)cnc1C(=O)N1CC(O)(C(F)(F)F)C1
InChIKey: ZCHBGZYGDTWRDD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.36, ALogP 1.38, HBA 6, HBD 2, PSA 113.59, QED 0.57
Compound (SMILES): N#CC1=C(NCCC(=O)NCc2cccc(C(=O)O)c2)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: QIHFEGXTFYBZNQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 612.51, ALogP 6.18, HBA 6, HBD 3, PSA 119.29, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2c(OC)ccc(F)c2F)[nH]1
InChIKey: LCGHMBUQMAASLI-IRLDBZIGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 530.66, ALogP 5.57, HBA 5, HBD 2, PSA 87.32, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3F)C2=O)cc1
InChIKey: SGCKOJXZNTVQLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CAH1 expressed in Escherichia coli BL21 (DE3) by stopped flow CO2 hydration assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.35, ALogP 2.06, HBA 3, HBD 1, PSA 83.71, QED 0.92
Compound (SMILES): CC(C)(C)Nc1ccc(C(=O)N2CC[C@H](N3CCOC3=O)C2)cn1
InChIKey: USJBHYNPFKEQOS-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.4, ALogP 1.96, HBA 5, HBD 1, PSA 74.77, QED 0.92
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)NO)[nH]c2c1=O
InChIKey: IEVUMROHFZOVMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.52, ALogP 3.73, HBA 6, HBD 4, PSA 125.45, QED 0.17
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: MHPCSPHWKNFDTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 51.36 nM (pChEMBL 7.289999961853027)
Descriptors: MW 576.08, ALogP 3.39, HBA 10, HBD 1, PSA 137.18, QED 0.31
Compound (SMILES): Nc1cc([C@H](CCNCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
InChIKey: PTHUGPXBLVLKIV-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.45, ALogP 3.25, HBA 5, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIKey: PGCQWDDDICUZJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.42, ALogP 3.19, HBA 8, HBD 2, PSA 125.18, QED 0.45
Compound (SMILES): COc1cc(CNCCCCCCN2C(=O)c3ccccc3C2=O)ccc1O
InChIKey: NJJXTCJVKOCPOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 382.46, ALogP 3.35, HBA 5, HBD 2, PSA 78.87, QED 0.49