lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: WCZLKBAQARPHLD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIKey: KHOUPLYHJRQMOU-OJYCWLPVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human SB-590885-resistant MEL1617 cells assessed as reduction in STAT3 transcriptional activity measured after 12 hrs by Dual-luciferase reporter gene assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 534.65, ALogP 6.28, HBA 8, HBD 2, PSA 105.29, QED 0.08
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccc(F)cc2)CC1
InChIKey: UVGOPVMDNYVNOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A receptor expressed in human U2OS cells assessed as induction of beta-arrestin2 recruitment measured after 5 hrs by Tango assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.87, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1nccs1
InChIKey: RPQDEUULIGRPHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Galpha15 assessed as inhibition of acetylcholine-induced calcium mobilization relative to acetylcholine
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.39, ALogP 2.92, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: PVQMNPDPHHUNAN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Arg-Gly-Lys(Ac) as substrate by fluorogenic assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.33, ALogP 2.58, HBA 5, HBD 1, PSA 71.26, QED 0.89
Compound (SMILES): CN(C)Cc1nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2[nH]1
InChIKey: OHMKUKNYYOHYNP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 486.99, ALogP 3.93, HBA 8, HBD 4, PSA 127.93, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cnsc4)nc23)cc1
InChIKey: GEXQRIJEFKNHPX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A using RRRFRPASPLRGPP substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 334.44, ALogP 5.92, HBA 4, HBD 0, PSA 38.92, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TYZVGHNHMXVHTN-KGLIPLIRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 336.39, ALogP 1.36, HBA 4, HBD 4, PSA 115.73, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-WHPWKXGYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in pooled human liver microsomes using dextromethorphan as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc4cc(-c5cnn6c5CN(CCF)CC6)ccc4cn3)cn2)CC1
InChIKey: OJQUMPNKISYUBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRKIA kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologies-a Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission. Briefly, recombinant DYRKIA kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated ("100% control") forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control. After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 514.61, ALogP 3.28, HBA 8, HBD 1, PSA 82.42, QED 0.42
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2(C)C
InChIKey: QVXGQFQOUQCCDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.58, ALogP 4.89, HBA 9, HBD 1, PSA 82.68, QED 0.45
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CIFGXRFRTRCQAC-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed inhibition of human butyrylcholinesterase assessed as affinity towards enzyme-substrate complex using butyrylthiocholine iodide as substrate measured by Ellman's method based Lineweaver-Burk plot analysis
Measurement: Ki = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.53, ALogP 5.82, HBA 4, HBD 0, PSA 40.8, QED 0.32
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: SYKQOVVZSRWKHB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells assessed as reduction in [3H]ethanolamine formation using [ethanolamine-1-3H]AEA as substrate incubated for 15 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 5.42, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CC1CCCCN1C(=O)CCN1CCCc2ccccc21
InChIKey: OYQSJQCVYUUOTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Galpha15 assessed as inhibition of acetylcholine-induced calcium mobilization relative to acetylcholine
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 286.42, ALogP 3.23, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-RUXDESIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): Nc1nn2cc(-c3ccc(Br)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XQQUUIQYQFCYDD-GHVJWSGMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 460.32, ALogP 3.74, HBA 7, HBD 3, PSA 143.99, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=NC3C=CC=CC3C(C)=N1)c(=O)n2C
InChIKey: KQPQOENOYPKDIN-LMDPOFIKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.57, ALogP 0.83, HBA 10, HBD 1, PSA 115.8, QED 0.66
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC(C)(C)C.Cl
InChIKey: LUPTXVASMFPNNE-PPHPATTJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2CD6 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.98, ALogP 4.31, HBA 6, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCCCC2)cc1OC
InChIKey: KIQCSORRMFIOHM-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate after 15 mins by Ellman's method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.43, ALogP 3.17, HBA 4, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn3c(N)c2C#N)cc1
InChIKey: XIEZNUNKXXLJEK-CYYJNZCTSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 447.48, ALogP 2.8, HBA 10, HBD 3, PSA 190.9, QED 0.4
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c(O)cc1O
InChIKey: PFHGIFRDCPUONW-GQCTYLIASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using RHK-K(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.42, ALogP 2.9, HBA 5, HBD 4, PSA 110.1, QED 0.37
Compound (SMILES): CCOC(=O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: XHAHHMALYFEUTK-KLJDGLGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human MOR expressed in U2OS cells co-expressing beta-arrestin2 EFC assessed as beta-arrestin2 EFC recruitment by Tango assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.58, ALogP 5.09, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: SQRYKGBNYYGUAG-AFVIGRALSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production by pCRE beta-galactosidase reporter assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 4257
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1
InChIKey: OSAUXJTUNJNKDY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone H1 and ATP as substrate incubated for 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.46, ALogP 3.36, HBA 8, HBD 3, PSA 122.89, QED 0.46
Compound (SMILES): Cc1c(NC(=O)c2cc(CN3CCN(C)CC3)cn3c(C)nnc23)cccc1-c1ccccc1
InChIKey: UZKILJRFQZXRLD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.58, ALogP 4.01, HBA 6, HBD 1, PSA 65.77, QED 0.49
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1
InChIKey: UWIJVELUZWBFEU-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.48, ALogP 3.66, HBA 6, HBD 2, PSA 82.76, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: QDNFQHRZXWGYKH-DGCLKSJQSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)c1
InChIKey: YGKJIAFAFOPKCR-FMQUCBEESA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03283
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.41, ALogP 3.03, HBA 6, HBD 2, PSA 121.9, QED 0.38
Compound (SMILES): Cn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIKey: AKNSVDPTHLKGHJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 60 mins by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 446.52, ALogP 1.99, HBA 8, HBD 2, PSA 113.73, QED 0.48
Compound (SMILES): CC(=O)NCCCCN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1C
InChIKey: WYADQJPQUJCCTC-UJJOWMEUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 893.06, ALogP -2.87, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): O=c1c2c[nH]c3c(c-2nn1-c1ccc(Cl)cc1)CCCC3
InChIKey: OJVURBSORBSWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro displacement of [3H]Ro-151788 from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 299.76, ALogP 3.2, HBA 3, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): CCCCCCNC1C[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIKey: YTRFGUOSNFMZDW-VYXUQDFCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 905.11, ALogP -1.87, HBA 11, HBD 11, PSA 326.45, QED 0.05
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: JURYTIUJMYPBNN-GKCIPKSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch activation
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 409.49, ALogP 2.01, HBA 4, HBD 3, PSA 98.74, QED 0.7
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: WFWFIAFTMSUDNO-CHUTXNTCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of 2 mM ATP
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 573.1, ALogP 4.88, HBA 7, HBD 4, PSA 127.93, QED 0.21
Compound (SMILES): Cl.Cl.O=C(O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: HVNWKULCISPDFI-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 599.63, ALogP 5.73, HBA 6, HBD 4, PSA 108.92, QED 0.19
Compound (SMILES): N#Cc1ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)cc2c1
InChIKey: BIAGFKPGZKDONZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 407.4, ALogP 5.24, HBA 4, HBD 1, PSA 70.29, QED 0.49
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCCN)nc12
InChIKey: UWPJVMALPMAXTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.59, ALogP 4.59, HBA 7, HBD 3, PSA 105.4, QED 0.2
Compound (SMILES): CCNC(=O)Nc1cc(N2CCCC2)c(C(=O)Nc2cccnc2)cn1
InChIKey: VBIBYFOASQLXQR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.41, ALogP 2.47, HBA 5, HBD 3, PSA 99.25, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl
InChIKey: MOGPGPGVPDQCHY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 313.39, ALogP 1.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5CCC5)CCO4)c2)COC3)cnc1OC
InChIKey: FAFZLPBLAIRXLI-JOCHJYFZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 533.65, ALogP 2.81, HBA 9, HBD 1, PSA 108.45, QED 0.47
Compound (SMILES): CCNCc1cc(C)c(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: NJARRAUXTXSWOJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 477.61, ALogP 6.5, HBA 5, HBD 1, PSA 67.17, QED 0.28
Compound (SMILES): CSc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: GHJGFPXHZCPXAN-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 328.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1cc(-c2c(NC(=O)CCC3CCCC3)nn3cccnc23)ccc1F
InChIKey: VAIZIEAOVKTQON-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.44, ALogP 4.75, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SSSURQNVDUYQTK-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.57, ALogP 1.64, HBA 9, HBD 1, PSA 108.45, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HFKRRUJCHMMMDK-XZOLBATGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 3717.28
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)nc2)c1
InChIKey: GPZVTJAJYCOJGW-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 556.61, ALogP 5.43, HBA 6, HBD 3, PSA 84.51, QED 0.25
Compound (SMILES): CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cnc(OCC4CCNC(=O)C4)cc23)s1
InChIKey: DKERQUUVPREQSA-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.67, ALogP 4.86, HBA 8, HBD 3, PSA 101.06, QED 0.29
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VLQBDXBACOHPCE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 543.61, ALogP 4.11, HBA 5, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): FCCOc1cccc(-c2cn(C3CN4CCC3CC4)nn2)c1
InChIKey: GSEMJTPMJBMBRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1962 nM (pChEMBL 5.710000038146973)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AVTPXUYOKMVCFB-FAFIDUEOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 834.98, ALogP -3.54, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCc3ccc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: LUNKLDKBYYSMBI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.65, ALogP 3.1, HBA 5, HBD 2, PSA 76.12, QED 0.51
Compound (SMILES): Fc1ccc(-c2cn(C3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4nnc(C)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HHWDJQYDXDBKRO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 498.47, ALogP 3.84, HBA 9, HBD 1, PSA 124.51, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: DSYNVNVPGUUQLG-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 662.6, ALogP 3.62, HBA 8, HBD 3, PSA 145.74, QED 0.28
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: LTMGQPHWKNAPOG-LXTBHBSOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 634.71, ALogP 4.68, HBA 7, HBD 4, PSA 131.78, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-YSYXNDDBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)nc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: AYFVUTIXSVEOHH-WLKYSPGFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 574.6, ALogP 5.57, HBA 6, HBD 3, PSA 84.51, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: IABGABHQOYYTAP-FMQUCBEESA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03283
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 397.41, ALogP 3.03, HBA 6, HBD 2, PSA 121.9, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LCUUBWBOPCFFOV-AKRNDEEESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.475 nM (pChEMBL 8.829999923706055)
Descriptors: MW 3730.23
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]c(C)c3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: GJPVKRFRZJSOLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.5, ALogP 3.98, HBA 6, HBD 4, PSA 153.36, QED 0.29
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OVVJBFXJEXXVGJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 4.87, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): [N-]=[N+]=NCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: SBBLOQIHPLHOSU-MDKUUQCZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to alphaVbeta3 integrin in human SKOV3 cells assessed as inhibition of cell adhesion to fibrinogen measured after 2 hrs by MTT assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1371.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QCNPKRHMKSULIF-XAAPULRGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.629 nM (pChEMBL 9.199999809265137)
Descriptors: MW 3364.76
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C1CCOCC1)C2
InChIKey: PUIYNGHBLKDLKD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 455.62, ALogP 2.43, HBA 6, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: QDNFQHRZXWGYKH-DGCLKSJQSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): O=c1c2c[nH]c3c(c-2nn1-c1ccc(Cl)cc1)CCCC3
InChIKey: OJVURBSORBSWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-1-beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 299.76, ALogP 3.2, HBA 3, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): CCCCCCNC1C[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIKey: YTRFGUOSNFMZDW-VYXUQDFCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 905.11, ALogP -1.87, HBA 11, HBD 11, PSA 326.45, QED 0.05
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: WFWFIAFTMSUDNO-CHUTXNTCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of Km ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 573.1, ALogP 4.88, HBA 7, HBD 4, PSA 127.93, QED 0.21
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl
InChIKey: MOGPGPGVPDQCHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.39, ALogP 1.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5CCC5)CCO4)c2)COC3)cnc1OC
InChIKey: FAFZLPBLAIRXLI-JOCHJYFZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 533.65, ALogP 2.81, HBA 9, HBD 1, PSA 108.45, QED 0.47
Compound (SMILES): CSc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: GHJGFPXHZCPXAN-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SSSURQNVDUYQTK-LJQANCHMSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.57, ALogP 1.64, HBA 9, HBD 1, PSA 108.45, QED 0.59
Compound (SMILES): CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cnc(OCC4CCNC(=O)C4)cc23)s1
InChIKey: DKERQUUVPREQSA-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.67, ALogP 4.86, HBA 8, HBD 3, PSA 101.06, QED 0.29
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12
InChIKey: MZVLQECJCSSXJD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 526.66, ALogP 3.28, HBA 6, HBD 3, PSA 119.05, QED 0.18
Compound (SMILES): FCCOc1cccc(-c2cn(C3CN4CCC3CC4)nn2)c1
InChIKey: GSEMJTPMJBMBRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AVTPXUYOKMVCFB-FAFIDUEOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 834.98, ALogP -3.54, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): Fc1ccc(-c2cn(C3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: LTMGQPHWKNAPOG-LXTBHBSOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 634.71, ALogP 4.68, HBA 7, HBD 4, PSA 131.78, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-YSYXNDDBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): O=c1c2c[nH]c3c(c-2nn1-c1ccc(Cl)cc1)CCCC3
InChIKey: OJVURBSORBSWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-3-beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 299.76, ALogP 3.2, HBA 3, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: WFWFIAFTMSUDNO-CHUTXNTCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 573.1, ALogP 4.88, HBA 7, HBD 4, PSA 127.93, QED 0.21
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5CCC5)CCO4)c2)COC3)cnc1OC
InChIKey: FAFZLPBLAIRXLI-JOCHJYFZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.65, ALogP 2.81, HBA 9, HBD 1, PSA 108.45, QED 0.47
Compound (SMILES): CSc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: GHJGFPXHZCPXAN-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 328.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SSSURQNVDUYQTK-LJQANCHMSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.57, ALogP 1.64, HBA 9, HBD 1, PSA 108.45, QED 0.59